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Title: Materials Data on Cs4Te(PO6)3 by Materials Project

Abstract

Cs4Te(PO6)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.44 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.56 Å. In the third Cs site, Cs is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.61 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–1.94 Å. There are eleven inequivalent O sites. In the firstmore » O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one P atom. In the third O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the fourth O site, O is bonded in a single-bond geometry to three Cs and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Cs and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and one Te atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and one Te atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the eleventh O site, O is bonded in a single-bond geometry to two Cs and one P atom.« less

Publication Date:
Other Number(s):
mp-1200603
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; Cs4Te(PO6)3; Cs-O-P-Te
OSTI Identifier:
1676988
DOI:
https://doi.org/10.17188/1676988

Citation Formats

The Materials Project. Materials Data on Cs4Te(PO6)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1676988.
The Materials Project. Materials Data on Cs4Te(PO6)3 by Materials Project. United States. doi:https://doi.org/10.17188/1676988
The Materials Project. 2020. "Materials Data on Cs4Te(PO6)3 by Materials Project". United States. doi:https://doi.org/10.17188/1676988. https://www.osti.gov/servlets/purl/1676988. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1676988,
title = {Materials Data on Cs4Te(PO6)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Cs4Te(PO6)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.23–3.44 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.56 Å. In the third Cs site, Cs is bonded in a 7-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.14–3.61 Å. There are two inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–1.94 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to one Cs and one P atom. In the third O site, O is bonded in a single-bond geometry to two Cs and one P atom. In the fourth O site, O is bonded in a single-bond geometry to three Cs and one P atom. In the fifth O site, O is bonded in a single-bond geometry to one Cs and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two Cs and one P atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and one Te atom. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Cs and one Te atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Cs and one Te atom. In the eleventh O site, O is bonded in a single-bond geometry to two Cs and one P atom.},
doi = {10.17188/1676988},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}