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Title: Materials Data on CsV2(PO6)2 by Materials Project

Abstract

CsV2(PO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to fourteen O atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.78 Å. There are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of V–O bond distances ranging from 1.67–2.12 Å. In the second V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of V–O bond distances ranging from 1.64–2.14 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bondedmore » to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and two V atoms. In the second O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Cs, one V, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Cs and one V atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Cs and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Cs and one V atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Cs, one V, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and two V atoms.« less

Publication Date:
Other Number(s):
mp-1196205
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsV2(PO6)2; Cs-O-P-V
OSTI Identifier:
1676881
DOI:
https://doi.org/10.17188/1676881

Citation Formats

The Materials Project. Materials Data on CsV2(PO6)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1676881.
The Materials Project. Materials Data on CsV2(PO6)2 by Materials Project. United States. doi:https://doi.org/10.17188/1676881
The Materials Project. 2019. "Materials Data on CsV2(PO6)2 by Materials Project". United States. doi:https://doi.org/10.17188/1676881. https://www.osti.gov/servlets/purl/1676881. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1676881,
title = {Materials Data on CsV2(PO6)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsV2(PO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs is bonded in a 1-coordinate geometry to fourteen O atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.78 Å. There are two inequivalent V sites. In the first V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of V–O bond distances ranging from 1.67–2.12 Å. In the second V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of V–O bond distances ranging from 1.64–2.14 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and two V atoms. In the second O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Cs, one V, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the fifth O site, O is bonded in a single-bond geometry to two equivalent Cs and one V atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent Cs and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Cs and one V atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one V, and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Cs, one V, and one P atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and two V atoms.},
doi = {10.17188/1676881},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}