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Title: Materials Data on K3SmGa3B12S12I by Materials Project

Abstract

K3SmGa3B12S12I crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to four S2- and two equivalent I1- atoms. There are two shorter (3.33 Å) and two longer (3.62 Å) K–S bond lengths. Both K–I bond lengths are 3.65 Å. Sm2+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent GaS4 tetrahedra. All Sm–S bond lengths are 2.85 Å. Ga+2.67+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.26 Å) and two longer (2.37 Å) Ga–S bond lengths. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.85 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.88 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Ga+2.67+, and one B1+ atom. In the second S2- site, S2-more » is bonded in a 4-coordinate geometry to one K1+, one Sm2+, one Ga+2.67+, and one B1+ atom. I1- is bonded to six equivalent K1+ atoms to form face-sharing IK6 octahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1197963
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; K3SmGa3B12S12I; B-Ga-I-K-S-Sm
OSTI Identifier:
1680749
DOI:
https://doi.org/10.17188/1680749

Citation Formats

The Materials Project. Materials Data on K3SmGa3B12S12I by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1680749.
The Materials Project. Materials Data on K3SmGa3B12S12I by Materials Project. United States. doi:https://doi.org/10.17188/1680749
The Materials Project. 2020. "Materials Data on K3SmGa3B12S12I by Materials Project". United States. doi:https://doi.org/10.17188/1680749. https://www.osti.gov/servlets/purl/1680749. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1680749,
title = {Materials Data on K3SmGa3B12S12I by Materials Project},
author = {The Materials Project},
abstractNote = {K3SmGa3B12S12I crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to four S2- and two equivalent I1- atoms. There are two shorter (3.33 Å) and two longer (3.62 Å) K–S bond lengths. Both K–I bond lengths are 3.65 Å. Sm2+ is bonded to six equivalent S2- atoms to form SmS6 octahedra that share corners with six equivalent GaS4 tetrahedra. All Sm–S bond lengths are 2.85 Å. Ga+2.67+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with two equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.26 Å) and two longer (2.37 Å) Ga–S bond lengths. There are two inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.85 Å. In the second B1+ site, B1+ is bonded in a single-bond geometry to one S2- atom. The B–S bond length is 1.88 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one K1+, one Ga+2.67+, and one B1+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, one Sm2+, one Ga+2.67+, and one B1+ atom. I1- is bonded to six equivalent K1+ atoms to form face-sharing IK6 octahedra.},
doi = {10.17188/1680749},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}