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Title: Materials Data on CsSi2Mo3P6O25 by Materials Project

Abstract

CsMo3Si2P6O25 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are six shorter (3.34 Å) and six longer (3.65 Å) Cs–O bond lengths. There are two inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Mo–O bond lengths. In the second Mo+3.67+ site, Mo+3.67+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Mo–O bond lengths are 2.13 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.63 Å) Si–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There aremore » five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1213518
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; CsSi2Mo3P6O25; Cs-Mo-O-P-Si
OSTI Identifier:
1731249
DOI:
https://doi.org/10.17188/1731249

Citation Formats

The Materials Project. Materials Data on CsSi2Mo3P6O25 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1731249.
The Materials Project. Materials Data on CsSi2Mo3P6O25 by Materials Project. United States. doi:https://doi.org/10.17188/1731249
The Materials Project. 2020. "Materials Data on CsSi2Mo3P6O25 by Materials Project". United States. doi:https://doi.org/10.17188/1731249. https://www.osti.gov/servlets/purl/1731249. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1731249,
title = {Materials Data on CsSi2Mo3P6O25 by Materials Project},
author = {The Materials Project},
abstractNote = {CsMo3Si2P6O25 crystallizes in the trigonal P-31c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are six shorter (3.34 Å) and six longer (3.65 Å) Cs–O bond lengths. There are two inequivalent Mo+3.67+ sites. In the first Mo+3.67+ site, Mo+3.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.06 Å) Mo–O bond lengths. In the second Mo+3.67+ site, Mo+3.67+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Mo–O bond lengths are 2.13 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three equivalent PO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.63 Å) Si–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MoO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cs1+, one Mo+3.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo+3.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.},
doi = {10.17188/1731249},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}