Tungstates and molybdates possessing the scheelite- and wolframite-type (if present) structures hold a significant functional value. Their high-pressure phase diagrams are very complicated and controversial, and even some parts have not been characterized yet. In this study, we investigate the sequence of pressure driven structural phase transitions up to 100 GPa in these tungstate and molybdate families via first-principles structure predictions. Based on our structural predictions, it is possible for isostructural tungstates and molybdates to exhibit a phase transition sequence that is either similar or identical. Examples of these compounds are CaWO4, CaMoO4, and CdMoO4, in addition to EuWO4 and EuMoO4. However, the phase transition sequences of some tungstates and molybdates, especially those with different divalent cations, display noteworthy variations, revealing the intricate influence of ionic radii and electronic properties on crystal configurations. To obtain a deeper understanding of the high-pressure phase transition behavior of tungstates and molybdates, we analyze the high-pressure phase diagrams of MgWO4, SrWO4, and CaMoO4, representative examples of wolframite-type tungstate, scheelite-type tungstate, and scheelite-type molybdate, respectively, using x-ray powder diffraction. Our x-ray diffraction experiments and structure predictions consistently verify that the orthorhombic Cmca phase is a high-pressure phase of SrWO4. Structural configurations and mechanical properties of these predicted structures are discussed, and electronic properties are given. This study could have important implications for the fields of seismology and geophysics, as well as the utilization of these materials in various capacities, such as photocatalysts, photoanodes, and phosphors.

1.
H.
Cid-Dresdner
and
C.
Escobar
,
Z. Kristallogr.
127
,
61
(
1968
).
2.
A.
Sleight
,
Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem.
28
,
2899
(
1972
).
3.
E.
Gürmen
,
E.
Daniels
, and
J. S.
King
,
J. Chem. Phys.
55
,
1093
(
1971
).
4.
S.
Abrahams
and
J.
Reddy
,
J. Chem. Phys.
43
,
2533
(
1965
).
5.
G.
Smith
and
J.
Ibers
,
Acta Crystallogr.
19
,
269
(
1965
).
7.
A.
Sleight
,
B. L.
Chamberland
, and
J.
Weiher
,
Inorg. Chem.
7
,
1093
(
1968
).
8.
U.
Steiner
,
W.
Reichelt
, and
H.
Oppermann
,
Z. Anorg. Allg. Chem.
622
,
1428
(
1996
).
9.
T.
Söhnel
,
W.
Reichelt
,
H.
Oppermann
,
H.
Mattausch
, and
A.
Simon
,
Z. Anorg. Allg. Chem.
622
,
1274
(
1996
).
10.
D.
Errandonea
and
F. J.
Manjon
,
Prog. Mater. Sci.
53
,
711
(
2008
).
11.
A.
Annenkov
,
M.
Korzhik
, and
P.
Lecoq
,
Nucl. Instrum. Methods Phys. Res., Sect. A
490
,
30
(
2002
).
12.
N.
Faure
,
C.
Borel
,
M.
Couchaud
,
G.
Basset
,
R.
Templier
, and
C.
Wyon
,
Appl. Phys. B
63
,
593
(
1996
).
13.
M.
Nikl
,
P.
Bohacek
,
E.
Mihokova
,
M.
Kobayashi
,
M.
Ishii
,
Y.
Usuki
,
V.
Babin
,
A.
Stolovich
,
S.
Zazubovich
, and
M.
Bacci
,
J. Lumin.
87–89
,
1136
(
2000
).
14.
A.
Brenier
,
G.
Jia
, and
C.
Tu
,
J. Phys.: Condens. Matter
16
,
9103
(
2004
).
15.
M.
Kobayashi
,
M.
Ishii
,
Y.
Usuki
, and
H.
Yahagi
,
Nucl. Instrum. Methods Phys. Res., Sect. A
333
,
429
(
1993
).
16.
M.
Nikl
,
P.
Bohacek
,
E.
Mihokova
,
N.
Solovieva
,
A.
Vedda
,
M.
Martini
,
G.
Pazzi
,
P.
Fabeni
,
M.
Kobayashi
, and
M.
Ishii
,
J. Appl. Phys.
91
,
5041
(
2002
).
17.
D.
Errandonea
,
D.
Martinez-Garcia
,
R.
Lacomba-Perales
,
J.
Ruiz-Fuertes
, and
A.
Segura
,
Appl. Phys. Lett.
89
,
091913
(
2006
).
18.
O.
Heyer
,
N.
Hollmann
,
I.
Klassen
,
S.
Jodlauk
,
L.
Bohatý
,
P.
Becker
,
J.
Mydosh
,
T.
Lorenz
, and
D.
Khomskii
,
J. Phys.: Condens. Matter
18
,
L471
(
2006
).
19.
K.
Taniguchi
,
N.
Abe
,
T.
Takenobu
,
Y.
Iwasa
, and
T.
Arima
,
Phys. Rev. Lett.
97
,
097203
(
2006
).
20.
M.
Iliev
,
M.
Gospodinov
, and
A.
Litvinchuk
,
Phys. Rev. B
80
,
212302
(
2009
).
21.
X.
Xing
,
Y.
Gui
,
G.
Zhang
, and
C.
Song
,
Electrochim. Acta
157
,
15
(
2015
).
22.
X.
Xu
,
L.
Pei
,
Y.
Yang
,
J.
Shen
, and
M.
Ye
,
J. Alloys Compd.
654
,
23
(
2016
).
23.
F.
Li
,
X.
Xu
,
J.
Huo
, and
W.
Wang
,
Mater. Chem. Phys.
167
,
22
(
2015
).
24.
H.
Jia
,
J.
Stark
,
L. Q.
Zhou
,
C.
Ling
,
T.
Sekito
, and
Z.
Markin
,
RSC Adv.
2
,
10874
(
2012
).
25.
Y.
Zhai
,
Y.
Han
,
W.
Zhang
,
Y.
Yin
,
X.
Zhao
,
J.
Wang
, and
X.
Liu
,
J. Alloys Compd.
688
,
241
(
2016
).
26.
S.
Dutta
,
S.
Som
,
A.
Kunti
,
V.
Kumar
,
S.
Sharma
,
H.
Swart
, and
H.
Visser
,
Acta Mater.
124
,
109
(
2017
).
27.
J.
Wu
,
M.
Li
,
H.
Jia
,
M.
Wang
, and
Z.
Liu
,
J. Lumin.
214
,
116607
(
2019
).
28.
H.
Gueffaf
,
B.
Lagoun
,
A.
Guibadj
,
S.
Maabed
, and
A.
Gueddouh
,
Commun. Theor. Phys.
68
,
536
(
2017
).
29.
S.
Vidya
,
A.
John
,
S.
Solomon
, and
J.
Thomas
,
Adv. Mater. Res.
1
,
191
(
2012
).
30.
S.
Demyanov
,
N.
Kalanda
,
M.
Yarmolich
,
A.
Petrov
,
S.-H.
Lee
,
S.-C.
Yu
,
S.
Oh
, and
D.-H.
Kim
,
AIP Adv.
8
,
055919
(
2018
).
31.
T.
Thongtem
,
A.
Phuruangrat
, and
S.
Thongtem
,
Mater. Lett.
62
,
454
(
2008
).
32.
B. K.
Maji
,
H.
Jena
,
R.
Asuvathraman
, and
K. G.
Kutty
,
J. Alloys Compd.
640
,
475
(
2015
).
33.
D.
Pinnow
,
L.
Van Uitert
,
A.
Warner
, and
W.
Bonner
,
Appl. Phys. Lett.
15
,
83
(
1969
).
34.
L.
Wang
,
F.
Ke
,
Q.
Wang
,
J.
Yan
,
C.
Liu
,
X.
Liu
,
Y.
Li
,
Y.
Han
,
Y.
Ma
, and
C.
Gao
,
Appl. Phys. Lett.
107
,
201603
(
2015
).
35.
Y.
Qiao
,
L.
Wang
,
S.
Yu
,
Z.
Li
, and
Y.
Li
,
J. Phys. Chem. C
127
,
831
(
2022
).
36.
Y.
Qiao
,
C.
Fan
,
Y.
Li
,
K.
Wang
, and
B.
Zou
,
Sci. China Mater.
64
,
2086
(
2021
).
37.
E.
Knittle
and
Q.
Williams
,
Am. Mineral.
78
,
245
(
1993
).
38.
V.
Stubican
and
R.
Roy
,
Z. Kristallogr.
119
,
90
(
1963
).
39.
40.
O.
Muller
,
F.
Dachille
,
W. B.
White
, and
R.
Roy
,
Inorg. Chem.
9
,
410
(
1970
).
41.
J.
Kenney
,
V. A.
Kutcherov
,
N. A.
Bendeliani
, and
V. A.
Alekseev
,
Proc. Natl. Acad. Sci. U. S. A.
99
,
10976
(
2002
).
42.
B. P.
Glass
,
S.
Liu
, and
P. B.
Leavens
,
Am. Mineral.
87
,
562
(
2002
).
43.
J.
Ruiz-Fuertes
,
S.
López-Moreno
,
D.
Errandonea
,
J.
Pellicer-Porres
,
R.
Lacomba-Perales
,
A.
Segura
,
P.
Rodríguez-Hernández
,
A.
Muñoz
,
A.
Romero
, and
J.
González
,
J. Appl. Phys.
107
,
083506
(
2010
).
44.
J.
Ruiz-Fuertes
,
D.
Errandonea
,
S.
López-Moreno
,
J.
González
,
O.
Gomis
,
R.
Vilaplana
,
F.
Manjón
,
A.
Muñoz
,
P.
Rodríguez-Hernández
,
A.
Friedrich
et al,
Phys. Rev. B
83
,
214112
(
2011
).
45.
J.
Ruiz-Fuertes
,
A.
Friedrich
,
O.
Gomis
,
D.
Errandonea
,
W.
Morgenroth
,
J.
Sans
, and
D.
Santamaria-Perez
,
Phys. Rev. B
91
,
104109
(
2015
).
46.
D.
Errandonea
,
F.
Manjón
,
N.
Garro
,
P.
Rodríguez-Hernández
,
S.
Radescu
,
A.
Mujica
,
A.
Muñoz
, and
C.
Tu
,
Phys. Rev. B
78
,
054116
(
2008
).
47.
J.
Ruiz-Fuertes
,
A.
Friedrich
,
D.
Errandonea
,
A.
Segura
,
W.
Morgenroth
,
P.
Rodríguez-Hernández
,
A.
Muñoz
, and
Y.
Meng
,
Phys. Rev. B
95
,
174105
(
2017
).
48.
R.
Lacomba-Perales
,
D.
Errandonea
,
D.
Martinez-Garcia
,
P.
Rodríguez-Hernández
,
S.
Radescu
,
A.
Mujica
,
A.
Muñoz
,
J.
Chervin
, and
A.
Polian
,
Phys. Rev. B
79
,
094105
(
2009
).
49.
R. D.
Shannon
,
Acta Crystallogr., Sect. A: Found. Adv.
32
,
751
(
1976
).
50.
D.
Errandonea
,
J.
Pellicer-Porres
,
F.
Manjón
,
A.
Segura
,
C.
Ferrer-Roca
,
R.
Kumar
,
O.
Tschauner
,
P.
Rodríguez-Hernández
,
J.
López-Solano
,
S.
Radescu
et al,
Phys. Rev. B
72
,
174106
(
2005
).
51.
F.
Manjón
,
D.
Errandonea
,
J.
López-Solano
,
P.
Rodríguez-Hernández
,
S.
Radescu
,
A.
Mujica
,
A.
Muñoz
,
N.
Garro
,
J.
Pellicer-Porres
,
A.
Segura
et al,
Phys. Status Solidi B
244
,
295
(
2007
).
52.
P.
Botella
,
R.
Lacomba-Perales
,
D.
Errandonea
,
A.
Polian
,
P.
Rodriguez-Hernandez
, and
A.
Munoz
,
Inorg. Chem.
53
,
9729
(
2014
).
53.
R.
Vilaplana
,
R.
Lacomba-Perales
,
O.
Gomis
,
D.
Errandonea
, and
Y.
Meng
,
Solid State Sci.
36
,
16
(
2014
).
54.
L.
Wang
,
F.
Ke
,
Y.
Li
,
Q.
Wang
,
C.
Liu
,
J.
Yan
,
H.
Li
,
Y.
Han
,
Y.
Ma
, and
C.
Gao
,
Phys. Status Solidi B
253
,
1947
(
2016
).
55.
A.
Grzechnik
,
W.
Crichton
, and
M.
Hanfland
,
Phys. Status Solidi B
242
,
2795
(
2005
).
56.
D.
Santamaria-Perez
,
D.
Errandonea
,
P.
Rodriguez-Hernandez
,
A.
Muñoz
,
R.
Lacomba-Perales
,
A.
Polian
, and
Y.
Meng
,
Inorg. Chem.
55
,
10406
(
2016
).
57.
D.
Errandonea
,
Phys. Rev. B
242
,
R125
(
2005
).
58.
V.
Panchal
,
N.
Garg
,
A.
Chauhan
,
S. M.
Sharma
et al,
Solid State Commun.
130
,
203
(
2004
).
59.
D.
Errandonea
,
J.
Pellicer-Porres
,
F.
Manjón
,
A.
Segura
,
C.
Ferrer-Roca
,
R.
Kumar
,
O.
Tschauner
,
J.
López-Solano
,
P.
Rodríguez-Hernández
,
S.
Radescu
et al,
Phys. Rev. B
73
,
224103
(
2006
).
60.
A.
Grzechnik
,
W. A.
Crichton
,
W. G.
Marshall
, and
K.
Friese
,
J. Phys.: Condens. Matter
18
,
3017
(
2006
).
61.
62.
F.
Manjón
,
D.
Errandonea
,
N.
Garro
,
J.
Pellicer-Porres
,
P.
Rodríguez-Hernández
,
S.
Radescu
,
J.
López-Solano
,
A.
Mujica
, and
A.
Muñoz
,
Phys. Rev. B
74
,
144111
(
2006
).
63.
O.
Gomis
,
J.
Sans
,
R.
Lacomba-Perales
,
D.
Errandonea
,
Y.
Meng
,
J.
Chervin
, and
A.
Polian
,
Phys. Rev. B
86
,
054121
(
2012
).
64.
F.
Manjon
,
D.
Errandonea
,
N.
Garro
,
J.
Pellicer-Porres
,
J.
López-Solano
,
P.
Rodríguez-Hernández
,
S.
Radescu
,
A.
Mujica
, and
A.
Muñoz
,
Phys. Rev. B
74
,
144112
(
2006
).
65.
D.
Errandonea
,
R.
Lacomba-Perales
,
K.
Mishra
, and
A.
Polian
,
J. Alloys Compd.
667
,
36
(
2016
).
66.
J.
Ablett
,
S.
Shieh
,
V.
Balédent
,
J.
Woicik
,
E.
Cockayne
, and
E.
Shirley
,
Phys. Rev. B
104
,
054119
(
2021
).
67.
D.
Errandonea
,
L.
Gracia
,
R.
Lacomba-Perales
,
A.
Polian
, and
J.
Chervin
,
J. Appl. Phys.
113
,
123510
(
2013
).
68.
S.
Huang
,
X.
Lai
,
F.
Zhu
,
X.
Wu
,
K.
Yang
, and
S.
Qin
,
Phys. Status Solidi B
252
,
2215
(
2015
).
69.
D.
Errandonea
,
M.
Somayazulu
, and
D.
Häusermann
,
Phys. Status Solidi B
235
,
162
(
2003
).
70.
P.
Goel
,
M.
Gupta
,
R.
Mittal
,
S.
Rols
,
S.
Achary
,
A.
Tyagi
, and
S.
Chaplot
,
Phys. Rev. B
91
,
094304
(
2015
).
71.
T.
Qin
,
Q.
Wang
,
L.
Wang
,
H.
Yan
,
C.
Liu
,
Y.
Han
,
Y.
Ma
, and
C.
Gao
,
Phys. Chem. Chem. Phys.
18
,
33109
(
2016
).
72.
G.
Kresse
and
D.
Joubert
,
Phys. Rev. B
59
,
1758
(
1999
).
73.
G.
Kresse
and
J.
Furthmüller
,
Phys. Rev. B
54
,
11169
(
1996
).
74.
J. P.
Perdew
,
K.
Burke
, and
M.
Ernzerhof
,
Phys. Rev. Lett.
77
,
3865
(
1996
).
75.
P.
Hohenberg
and
W.
Kohn
,
Phys. Rev.
136
,
B864
(
1964
).
76.
Y.
Wang
,
J.
Lv
,
L.
Zhu
, and
Y.
Ma
,
Phys. Rev. B
82
,
094116
(
2010
).
77.
Y.
Wang
,
J.
Lv
,
L.
Zhu
, and
Y.
Ma
,
Comput. Phys. Commun.
183
,
2063
(
2012
).
78.
Y.
Li
,
D. J.
Singh
,
M.-H.
Du
,
Q.
Xu
,
L.
Zhang
,
W.
Zheng
, and
Y.
Ma
,
J. Mater. Chem. C
4
,
4592
(
2016
).
79.
Y.
Li
,
L.
Zhang
, and
D. J.
Singh
,
Phys. Rev. Mater.
1
,
055001
(
2017
).
80.
Z.
Zhao
,
B.
Xu
,
X.-F.
Zhou
,
L.-M.
Wang
,
B.
Wen
,
J.
He
,
Z.
Liu
,
H.-T.
Wang
, and
Y.
Tian
,
Phys. Rev. Lett.
107
,
215502
(
2011
).
81.
82.
J.
Heyd
,
G. E.
Scuseria
, and
M.
Ernzerhof
,
J. Chem. Phys.
118
,
8207
(
2003
).
83.
A. V.
Krukau
,
O. A.
Vydrov
,
A. F.
Izmaylov
, and
G. E.
Scuseria
,
J. Chem. Phys.
125
,
224106
(
2006
).
85.
V.
Wang
,
N.
Xu
,
J.-C.
Liu
,
G.
Tang
, and
W.-T.
Geng
,
Comput. Phys. Commun.
267
,
108033
(
2021
).
86.
D.
Porezag
and
M. R.
Pederson
,
Phys. Rev. B
54
,
7830
(
1996
).
87.
A.
Fonari
and
S.
Stauffer
,
vasp_raman.py
, https://github.com/raman-sc/VASP/,
2013
.
88.
K.
Panda
and
K.
Ravi Chandran
,
Comput. Mater. Sci.
35
,
134
(
2006
).
89.
H.
Mao
,
P.
Bell
,
J. W.
Shaner
, and
D.
Steinberg
,
J. Appl. Phys.
49
,
3276
(
1978
).
90.
A.
Hammersley
,
S.
Svensson
,
M.
Hanfland
,
A.
Fitch
, and
D.
Hausermann
,
High Pressure Res.
14
,
235
(
1996
).
91.
B. H.
Toby
,
J. Appl. Crystallogr.
34
,
210
(
2001
).
92.
Y.
Gan
,
A.
Xu
,
G.
Zhang
, and
S.
Succi
,
Soft Matter
11
,
5336
(
2015
).
93.
Y.
Gan
,
A.
Xu
,
H.
Lai
,
W.
Li
,
G.
Sun
, and
S.
Succi
,
J. Fluid Mech.
951
,
A8
(
2022
).
94.
B.
Gutenberg
, in
Crust of the Earth: A Symposium
(
Spec. Pap. - Geol. Soc. Am.
,
1955
).
95.
G. A.
McMechan
and
G. D.
Spence
,
Can. J. Earth Sci.
20
,
742
(
1983
).
96.
T. M.
Brocher
,
Bull. Seismol. Soc. Am.
98
,
950
(
2008
).
97.
G. R.
Pickett
,
J. Pet. Technol.
15
,
659
(
1963
).
98.
G.
Gardner
and
M.
Harris
, in
SPWLA Annual Logging Symposium
(
SPWLA
,
1968
), p.
SPWLA–1968
.
99.
W.
Murphy
,
A.
Reischer
, and
K.
Hsu
,
Geophysics
58
,
227
(
1993
).
100.
M.
Taylor
and
R.
Ewing
,
Acta Crystallogr., Sect. B: Struct. Crystallogr. Cryst. Chem.
34
,
1074
(
1978
).
101.
L.-G.
Liu
,
Earth Planet. Sci. Lett.
44
,
390
(
1979
).
102.
L.-g.
Liu
,
Earth Planet. Sci. Lett.
57
,
110
(
1982
).
103.
S.
Ono
,
Y.
Tange
,
I.
Katayama
, and
T.
Kikegawa
,
Am. Mineral.
89
,
185
(
2004
).
104.
M.
Hirano
and
H.
Morikawa
,
Chem. Mater.
15
,
2561
(
2003
).

Supplementary Material

You do not currently have access to this content.