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Title: Materials Data on KSmGeSe4 by Materials Project

Abstract

KSmGeSe4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.99 Å. Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share corners with two equivalent SmSe7 pentagonal bipyramids, a cornercorner with one GeSe4 tetrahedra, edges with two equivalent SmSe7 pentagonal bipyramids, and edges with three equivalent GeSe4 tetrahedra. There are a spread of Sm–Se bond distances ranging from 2.98–3.11 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one SmSe7 pentagonal bipyramid and edges with three equivalent SmSe7 pentagonal bipyramids. There are a spread of Ge–Se bond distances ranging from 2.35–2.39 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent K1+, one Sm3+, andmore » one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent Sm3+, and one Ge4+ atom.« less

Publication Date:
Other Number(s):
mp-11634
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; KSmGeSe4; Ge-K-Se-Sm
OSTI Identifier:
1188118
DOI:
https://doi.org/10.17188/1188118

Citation Formats

The Materials Project. Materials Data on KSmGeSe4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1188118.
The Materials Project. Materials Data on KSmGeSe4 by Materials Project. United States. doi:https://doi.org/10.17188/1188118
The Materials Project. 2020. "Materials Data on KSmGeSe4 by Materials Project". United States. doi:https://doi.org/10.17188/1188118. https://www.osti.gov/servlets/purl/1188118. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1188118,
title = {Materials Data on KSmGeSe4 by Materials Project},
author = {The Materials Project},
abstractNote = {KSmGeSe4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.99 Å. Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share corners with two equivalent SmSe7 pentagonal bipyramids, a cornercorner with one GeSe4 tetrahedra, edges with two equivalent SmSe7 pentagonal bipyramids, and edges with three equivalent GeSe4 tetrahedra. There are a spread of Sm–Se bond distances ranging from 2.98–3.11 Å. Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share a cornercorner with one SmSe7 pentagonal bipyramid and edges with three equivalent SmSe7 pentagonal bipyramids. There are a spread of Ge–Se bond distances ranging from 2.35–2.39 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and one Ge4+ atom. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Sm3+, and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent K1+, one Sm3+, and one Ge4+ atom. In the fourth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to one K1+, two equivalent Sm3+, and one Ge4+ atom.},
doi = {10.17188/1188118},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}