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Title: Materials Data on Rb3Ce(PSe4)2 by Materials Project

Abstract

Rb3Ce(PSe4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.47–4.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.69 Å. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.01–3.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.25 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- ismore » bonded in a 1-coordinate geometry to two Rb1+, one Ce3+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+, two equivalent Ce3+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded to four Rb1+ and one P5+ atom to form distorted edge-sharing SeRb4P square pyramids. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ce3+, and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-669351
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; Rb3Ce(PSe4)2; Ce-P-Rb-Se
OSTI Identifier:
1281587
DOI:
10.17188/1281587

Citation Formats

The Materials Project. Materials Data on Rb3Ce(PSe4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281587.
The Materials Project. Materials Data on Rb3Ce(PSe4)2 by Materials Project. United States. doi:10.17188/1281587.
The Materials Project. 2020. "Materials Data on Rb3Ce(PSe4)2 by Materials Project". United States. doi:10.17188/1281587. https://www.osti.gov/servlets/purl/1281587. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1281587,
title = {Materials Data on Rb3Ce(PSe4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3Ce(PSe4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.47–4.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–3.97 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.52–3.69 Å. Ce3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ce–Se bond distances ranging from 3.01–3.38 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.20–2.25 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.25 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to two Rb1+, one Ce3+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+, two equivalent Ce3+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Rb1+, one Ce3+, and one P5+ atom. In the sixth Se2- site, Se2- is bonded to four Rb1+ and one P5+ atom to form distorted edge-sharing SeRb4P square pyramids. In the seventh Se2- site, Se2- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the eighth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Ce3+, and one P5+ atom.},
doi = {10.17188/1281587},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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