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Title: Materials Data on Rb3GePSe7 by Materials Project

Abstract

Rb3GePSe7 crystallizes in the triclinic P-1 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 Se+1.71- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–4.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.71- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–3.94 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–3.96 Å. Ge4+ is bonded to four Se+1.71- atoms to form edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.30–2.45 Å. P5+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.33 Å. There are seven inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the second Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the third Se+1.71- site, Se+1.71- ismore » bonded in a distorted single-bond geometry to three Rb1+ and one Ge4+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent Ge4+ atoms. In the fifth Se+1.71- site, Se+1.71- is bonded in a 6-coordinate geometry to five Rb1+ and one Ge4+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-861898
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; Rb3GePSe7; Ge-P-Rb-Se
OSTI Identifier:
1309298
DOI:
https://doi.org/10.17188/1309298

Citation Formats

The Materials Project. Materials Data on Rb3GePSe7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1309298.
The Materials Project. Materials Data on Rb3GePSe7 by Materials Project. United States. doi:https://doi.org/10.17188/1309298
The Materials Project. 2020. "Materials Data on Rb3GePSe7 by Materials Project". United States. doi:https://doi.org/10.17188/1309298. https://www.osti.gov/servlets/purl/1309298. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1309298,
title = {Materials Data on Rb3GePSe7 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3GePSe7 crystallizes in the triclinic P-1 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 Se+1.71- atoms. There are a spread of Rb–Se bond distances ranging from 3.46–4.14 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Se+1.71- atoms. There are a spread of Rb–Se bond distances ranging from 3.54–3.94 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Se+1.71- atoms. There are a spread of Rb–Se bond distances ranging from 3.53–3.96 Å. Ge4+ is bonded to four Se+1.71- atoms to form edge-sharing GeSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.30–2.45 Å. P5+ is bonded in a tetrahedral geometry to four Se+1.71- atoms. There are a spread of P–Se bond distances ranging from 2.19–2.33 Å. There are seven inequivalent Se+1.71- sites. In the first Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the second Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to three Rb1+ and one P5+ atom. In the third Se+1.71- site, Se+1.71- is bonded in a distorted single-bond geometry to three Rb1+ and one Ge4+ atom. In the fourth Se+1.71- site, Se+1.71- is bonded in a 4-coordinate geometry to two Rb1+ and two equivalent Ge4+ atoms. In the fifth Se+1.71- site, Se+1.71- is bonded in a 6-coordinate geometry to five Rb1+ and one Ge4+ atom. In the sixth Se+1.71- site, Se+1.71- is bonded in a 1-coordinate geometry to four Rb1+ and one P5+ atom. In the seventh Se+1.71- site, Se+1.71- is bonded in a 5-coordinate geometry to four Rb1+ and one P5+ atom.},
doi = {10.17188/1309298},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}