The pressure-induced structural phase transition of XeO3 is studied by first principle calculations. The transition from P212121 to Pnma accompanied by a drastic reduction of volume is found at 2.18 GPa. The symmetrilized Xe−O2 bonds give rise to the better symmetry of high pressure phase. O-hopping between different possible local minima and the motion of Xe along the y axis may be responsible for phase transition. Results of electron localization function indicate that three ipsilateral Xe−O bonds lead to a lone-pair contour of Xe6+.

[1]
T. M.
Beale
,
M. G.
Chudzinski
,
M. G.
Sarwar
, and
M. S.
Taylor
,
Chem. Soc. Rev.
42
,
1667
(
2013
).
[2]
G. C.
Pimentel
and
A. L.
McClellan
,
The Hydrogen Bond,
New York
:
Reinhold Publishing Corp
., (
1960
).
[3]
M. L.
Huggins
,
Angew. Chem. Int. Edit.
10,
147
(
1971
).
[4]
M.
Goswami
and
E.
Arunan
,
Phys. Chem. Chem. Phys.
11
,
8974
(
2009
).
[5]
N.
Ramasubbu
,
R.
Parthasarathy
, and
P.
Murray-Rust
,
J. Am. Chem. Soc.
108
,
4308
(
1986
).
[6]
A. C.
Legon
,
Phys. Chem. Chem. Phys.
12
,
7736
(
2010
).
[7]
G.
Cavallo
,
P.
Metrangolo
,
R.
Milani
,
T.
Pilati
,
A.
Priimagi
,
G.
Resnati
, and
G
Terraneo
,
Chem. Rev.
116
,
2478
(
2016
).
[8]
M.
Iwaoka
,
S.
Takemoto
, and
S.
Tomoda
,
J. Am. Chem. Soc.
24
,
10613
(
2002
).
[9]
W.
Wang
,
B.
Ji
, and
Y.
Zhang
,
J. Phys. Chem. A
113
,
8132
(
2009
).
[10]
[11]
S.
Zahn
,
R.
Frank
,
E.
Hey-Hawkin
, and
B.
Kirchner
,
Chem. Eur. J.
17
,
6034
(
2001
).
[12]
A.
Bauzá
and
A.
Frontera
,
Angew. Chem. Int. Ed.
54
,
7340
(
2015
).
[13]
J. J.
Miao
,
B.
Song
, and
Y.
Gao
,
Chem. Asian J.
10
,
2615
(
2015
).
[14]
J. T.
Goettel
and
G. J.
Schrobilgen
,
Inorg. Chem.
55
,
12975
(
2016
).
[15]
J. T.
Goettel
,
K.
Matsumoto
,
H. P. A.
Mercier
, and
G. J.
Schrobilgen
,
Angew. Chem. Int. Ed.
55
,
13780
(
2016
).
[16]
C. J.
Hou
,
X. L.
Wang
,
J.
Botana
, and
M. S.
Miao
,
Phys. Chem. Chem. Phys.
19
,
27463
(
2017
).
[17]
M.
Gao
,
J.
Cheng
,
W.
Li
,
B.
Xiao
, and
Q.
Li
,
Chem. Phys. Lett.
60
, (
2016
).
[18]
M. S.
Miao
,
V. E.
Van Doren
,
R.
Keuleers
,
H. O.
Desseyn
,
C.
Van Alsenoy
, and
J. L.
Martins
,
Chem. Phys. Lett.
316
,
297
(
2000
).
[19]
K.
Aoki
,
H.
Yamawaki
,
M.
Sakashita
, and
H.
Fujihisa
,
Phys. Rev. B
54
,
15673
(
1996
).
[20]
M.
Bernasconi
,
P. L.
Silvestrelli
, and
M.
Parrinello
,
Phys. Rev. Lett.
81
,
1235
(
1998
).
[21]
D. F.
Duan
,
F. B.
Tian
,
Z.
He
,
X.
Meng
,
L. C.
Wang
,
C. B.
Chen
,
X. S.
Zhao
,
B. B.
Liu
, and
T.
Cui
,
J. Chem. Phys.
133
,
074509
(
2010
).
[22]
M.
Benoit
,
A. H.
Romero
, and
D.
Marx
,
Phys. Rev. Lett.
89
,
145501
(
2002
).
[23]
T.
Ikeda
,
M.
Sprik
,
K.
Terakura
, and
M.
Perrinello
,
Phys. Rev. Lett.
81
,
4416
(
2002
).
[24]
G. F.
Reiter
,
J.
Mayers
, and
P.
Platzman
,
Phys. Rev. Lett.
89
,
135505
(
2002
).
[25]
G.
Kresse
and
J.
Furthmüller
,
Phys. Rev. B
54
,
11169
(
1996
).
[26]
[27]
G.
Kresse
and
D.
Joubert
,
Phys. Rev. B
59
,
1758
(
1999
).
[28]
J.
Perdew
,
K.
Burke
, and
M.
Ernzerhof
,
Phys. Rev. Lett.
77
,
3865
(
1996
).
[29]
H. J.
Monkhorst
and
J. D.
Pack
,
Phys. Rev. B
13
,
5188
(
1976
).
[30]
J. L.
Huston
,
M. R.
Studier
, and
E. N.
Sloth
,
Science
143
,
1161
(
1964
).
[31]
J. E.
Jaffe
and
A. C.
Hess
,
Phys. Rev. B
48
,
7903
(
1993
).
[32]
Q.
Zhu
,
D. Y.
Jun
,
A. R.
Oganov
,
C. W.
Glass
,
C.
Gatti
, and
A. O.
Lyakhovv
,
Nat. Chem.
5
,
61
(
2013
).
This content is only available via PDF.
You do not currently have access to this content.