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Title: Materials Data on CsMgP(H6O5)2 by Materials Project

Abstract

CsMgP(H6O5)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form distorted CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra and faces with four equivalent MgO6 octahedra. All Cs–O bond lengths are 3.61 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share faces with four equivalent CsO12 cuboctahedra. All Mg–O bond lengths are 2.08 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+, one Mg2+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded to one P5+ and three equivalent H1+ atoms to form distorted corner-sharing OPH3 tetrahedra.

Publication Date:
Other Number(s):
mp-761178
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; CsMgP(H6O5)2; Cs-H-Mg-O-P
OSTI Identifier:
1291769
DOI:
10.17188/1291769

Citation Formats

The Materials Project. Materials Data on CsMgP(H6O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291769.
The Materials Project. Materials Data on CsMgP(H6O5)2 by Materials Project. United States. doi:10.17188/1291769.
The Materials Project. 2020. "Materials Data on CsMgP(H6O5)2 by Materials Project". United States. doi:10.17188/1291769. https://www.osti.gov/servlets/purl/1291769. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1291769,
title = {Materials Data on CsMgP(H6O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMgP(H6O5)2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent O2- atoms to form distorted CsO12 cuboctahedra that share corners with twelve equivalent CsO12 cuboctahedra and faces with four equivalent MgO6 octahedra. All Cs–O bond lengths are 3.61 Å. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share faces with four equivalent CsO12 cuboctahedra. All Mg–O bond lengths are 2.08 Å. P5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All P–O bond lengths are 1.56 Å. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.67 Å) H–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+, one Mg2+, and two equivalent H1+ atoms. In the second O2- site, O2- is bonded to one P5+ and three equivalent H1+ atoms to form distorted corner-sharing OPH3 tetrahedra.},
doi = {10.17188/1291769},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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