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Title: Materials Data on Cs2TeMo2(PO7)2 by Materials Project

Abstract

Cs2Mo2Te(PO7)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.44 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.74–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.89 Å) and two longer (2.16 Å) Te–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo6+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and onemore » Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one P5+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Te4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1199638
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; Cs2TeMo2(PO7)2; Cs-Mo-O-P-Te
OSTI Identifier:
1654450
DOI:
https://doi.org/10.17188/1654450

Citation Formats

The Materials Project. Materials Data on Cs2TeMo2(PO7)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1654450.
The Materials Project. Materials Data on Cs2TeMo2(PO7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1654450
The Materials Project. 2019. "Materials Data on Cs2TeMo2(PO7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1654450. https://www.osti.gov/servlets/purl/1654450. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1654450,
title = {Materials Data on Cs2TeMo2(PO7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs2Mo2Te(PO7)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.44 Å. Mo6+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.74–2.26 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent MoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (1.89 Å) and two longer (2.16 Å) Te–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, one Mo6+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one P5+, and one Te4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo6+, and one Te4+ atom.},
doi = {10.17188/1654450},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}