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Title: Materials Data on Sm3GaNiS7 by Materials Project

Abstract

Sm3NiGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one NiS6 octahedra, corners with six equivalent SmS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one NiS6 octahedra, edges with four equivalent SmS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Sm–S bond distances ranging from 2.79–3.04 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with three equivalent SmS7 pentagonal bipyramids, edges with three equivalent SmS7 pentagonal bipyramids, faces with two equivalent NiS6 octahedra, and faces with three equivalent SmS7 pentagonal bipyramids. There are three shorter (2.42 Å) and three longer (2.54 Å) Ni–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent SmS7 pentagonal bipyramids and edges with three equivalent SmS7 pentagonal bipyramids. There are one shorter (2.26 Å) and three longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site,more » S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Sm3+ and one Ga3+ atom to form distorted corner-sharing SSm3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent Ni2+ atoms to form distorted SSm3Ni2 square pyramids that share corners with two equivalent SSm3Ni2 square pyramids, corners with three equivalent SSm3Ga tetrahedra, edges with four equivalent SSm3Ni2 square pyramids, and faces with two equivalent SSm3Ni2 square pyramids.« less

Authors:
Publication Date:
Other Number(s):
mp-1192232
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; Sm3GaNiS7; Ga-Ni-S-Sm
OSTI Identifier:
1704960
DOI:
https://doi.org/10.17188/1704960

Citation Formats

The Materials Project. Materials Data on Sm3GaNiS7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1704960.
The Materials Project. Materials Data on Sm3GaNiS7 by Materials Project. United States. doi:https://doi.org/10.17188/1704960
The Materials Project. 2020. "Materials Data on Sm3GaNiS7 by Materials Project". United States. doi:https://doi.org/10.17188/1704960. https://www.osti.gov/servlets/purl/1704960. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1704960,
title = {Materials Data on Sm3GaNiS7 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm3NiGaS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded to seven S2- atoms to form distorted SmS7 pentagonal bipyramids that share a cornercorner with one NiS6 octahedra, corners with six equivalent SmS7 pentagonal bipyramids, corners with two equivalent GaS4 tetrahedra, an edgeedge with one NiS6 octahedra, edges with four equivalent SmS7 pentagonal bipyramids, an edgeedge with one GaS4 tetrahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Sm–S bond distances ranging from 2.79–3.04 Å. Ni2+ is bonded to six equivalent S2- atoms to form NiS6 octahedra that share corners with three equivalent SmS7 pentagonal bipyramids, edges with three equivalent SmS7 pentagonal bipyramids, faces with two equivalent NiS6 octahedra, and faces with three equivalent SmS7 pentagonal bipyramids. There are three shorter (2.42 Å) and three longer (2.54 Å) Ni–S bond lengths. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with six equivalent SmS7 pentagonal bipyramids and edges with three equivalent SmS7 pentagonal bipyramids. There are one shorter (2.26 Å) and three longer (2.29 Å) Ga–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Ga3+ atom. In the second S2- site, S2- is bonded to three equivalent Sm3+ and one Ga3+ atom to form distorted corner-sharing SSm3Ga tetrahedra. In the third S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent Ni2+ atoms to form distorted SSm3Ni2 square pyramids that share corners with two equivalent SSm3Ni2 square pyramids, corners with three equivalent SSm3Ga tetrahedra, edges with four equivalent SSm3Ni2 square pyramids, and faces with two equivalent SSm3Ni2 square pyramids.},
doi = {10.17188/1704960},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}