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Title: Materials Data on CsSmGeS4 by Materials Project

Abstract

CsSmGeS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.94 Å. Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share corners with two equivalent SmS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, edges with two equivalent SmS7 pentagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Sm–S bond distances ranging from 2.86–3.02 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one SmS7 pentagonal bipyramid and edges with three equivalent SmS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Sm3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, andmore » one Ge4+ atom. In the fourth S2- site, S2- is bonded to three equivalent Cs1+, one Sm3+, and one Ge4+ atom to form distorted corner-sharing SCs3SmGe trigonal bipyramids.« less

Publication Date:
Other Number(s):
mp-556979
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; CsSmGeS4; Cs-Ge-S-Sm
OSTI Identifier:
1269635
DOI:
10.17188/1269635

Citation Formats

The Materials Project. Materials Data on CsSmGeS4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269635.
The Materials Project. Materials Data on CsSmGeS4 by Materials Project. United States. doi:10.17188/1269635.
The Materials Project. 2020. "Materials Data on CsSmGeS4 by Materials Project". United States. doi:10.17188/1269635. https://www.osti.gov/servlets/purl/1269635. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1269635,
title = {Materials Data on CsSmGeS4 by Materials Project},
author = {The Materials Project},
abstractNote = {CsSmGeS4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.49–3.94 Å. Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share corners with two equivalent SmS7 pentagonal bipyramids, a cornercorner with one GeS4 tetrahedra, edges with two equivalent SmS7 pentagonal bipyramids, and edges with three equivalent GeS4 tetrahedra. There are a spread of Sm–S bond distances ranging from 2.86–3.02 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one SmS7 pentagonal bipyramid and edges with three equivalent SmS7 pentagonal bipyramids. There are a spread of Ge–S bond distances ranging from 2.21–2.24 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+, two equivalent Sm3+, and one Ge4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and one Ge4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+, two equivalent Sm3+, and one Ge4+ atom. In the fourth S2- site, S2- is bonded to three equivalent Cs1+, one Sm3+, and one Ge4+ atom to form distorted corner-sharing SCs3SmGe trigonal bipyramids.},
doi = {10.17188/1269635},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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