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Title: Materials Data on Th2(InSn)3 by Materials Project

Abstract

Th2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded to six In and six Sn atoms to form ThIn6Sn6 cuboctahedra that share corners with twelve equivalent ThIn6Sn6 cuboctahedra, edges with twelve InTh4In2Sn6 cuboctahedra, edges with twelve SnTh4In4Sn4 cuboctahedra, faces with six equivalent ThIn6Sn6 cuboctahedra, faces with six InTh4In2Sn6 cuboctahedra, and faces with six SnTh4In4Sn4 cuboctahedra. There are four shorter (3.39 Å) and two longer (3.40 Å) Th–In bond lengths. There are a spread of Th–Sn bond distances ranging from 3.30–3.36 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Th, two equivalent In, and six Sn atoms to form InTh4In2Sn6 cuboctahedra that share corners with twelve equivalent InTh4In2Sn6 cuboctahedra, edges with four equivalent InTh4In4Sn4 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with twelve SnTh4In4Sn4 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six SnTh4In4Sn4 cuboctahedra, and faces with eight InTh4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.32 Å. There are a spread of In–Sn bond distances ranging from 3.34–3.37 Å. In the second In site, In is bonded to four equivalent Th, four equivalent In, and four equivalentmore » Sn atoms to form InTh4In4Sn4 cuboctahedra that share corners with four equivalent InTh4In4Sn4 cuboctahedra, corners with eight equivalent SnTh4In4Sn4 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with eight equivalent InTh4In2Sn6 cuboctahedra, edges with eight equivalent SnTh4In4Sn4 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six SnTh4In4Sn4 cuboctahedra, and faces with eight InTh4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.39 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Th, four equivalent In, and four equivalent Sn atoms to form distorted SnTh4In4Sn4 cuboctahedra that share corners with four equivalent SnTh4In4Sn4 cuboctahedra, corners with eight equivalent InTh4In4Sn4 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with eight equivalent InTh4In2Sn6 cuboctahedra, edges with eight equivalent SnTh4In8 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six InTh4In2Sn6 cuboctahedra, and faces with eight SnTh4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.39 Å. In the second Sn site, Sn is bonded to four equivalent Th and eight In atoms to form SnTh4In8 cuboctahedra that share corners with twelve SnTh4In8 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with eight equivalent InTh4In2Sn6 cuboctahedra, edges with eight equivalent SnTh4In4Sn4 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six SnTh4In8 cuboctahedra, and faces with eight InTh4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Th, four equivalent In, and four equivalent Sn atoms to form distorted SnTh4In4Sn4 cuboctahedra that share corners with twelve SnTh4In8 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with sixteen InTh4In2Sn6 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with four equivalent InTh4In2Sn6 cuboctahedra, and faces with ten SnTh4In4Sn4 cuboctahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1217463
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; Th2(InSn)3; In-Sn-Th
OSTI Identifier:
1740582
DOI:
https://doi.org/10.17188/1740582

Citation Formats

The Materials Project. Materials Data on Th2(InSn)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740582.
The Materials Project. Materials Data on Th2(InSn)3 by Materials Project. United States. doi:https://doi.org/10.17188/1740582
The Materials Project. 2020. "Materials Data on Th2(InSn)3 by Materials Project". United States. doi:https://doi.org/10.17188/1740582. https://www.osti.gov/servlets/purl/1740582. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1740582,
title = {Materials Data on Th2(InSn)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Th2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded to six In and six Sn atoms to form ThIn6Sn6 cuboctahedra that share corners with twelve equivalent ThIn6Sn6 cuboctahedra, edges with twelve InTh4In2Sn6 cuboctahedra, edges with twelve SnTh4In4Sn4 cuboctahedra, faces with six equivalent ThIn6Sn6 cuboctahedra, faces with six InTh4In2Sn6 cuboctahedra, and faces with six SnTh4In4Sn4 cuboctahedra. There are four shorter (3.39 Å) and two longer (3.40 Å) Th–In bond lengths. There are a spread of Th–Sn bond distances ranging from 3.30–3.36 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Th, two equivalent In, and six Sn atoms to form InTh4In2Sn6 cuboctahedra that share corners with twelve equivalent InTh4In2Sn6 cuboctahedra, edges with four equivalent InTh4In4Sn4 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with twelve SnTh4In4Sn4 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six SnTh4In4Sn4 cuboctahedra, and faces with eight InTh4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.32 Å. There are a spread of In–Sn bond distances ranging from 3.34–3.37 Å. In the second In site, In is bonded to four equivalent Th, four equivalent In, and four equivalent Sn atoms to form InTh4In4Sn4 cuboctahedra that share corners with four equivalent InTh4In4Sn4 cuboctahedra, corners with eight equivalent SnTh4In4Sn4 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with eight equivalent InTh4In2Sn6 cuboctahedra, edges with eight equivalent SnTh4In4Sn4 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six SnTh4In4Sn4 cuboctahedra, and faces with eight InTh4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.39 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Th, four equivalent In, and four equivalent Sn atoms to form distorted SnTh4In4Sn4 cuboctahedra that share corners with four equivalent SnTh4In4Sn4 cuboctahedra, corners with eight equivalent InTh4In4Sn4 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with eight equivalent InTh4In2Sn6 cuboctahedra, edges with eight equivalent SnTh4In8 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six InTh4In2Sn6 cuboctahedra, and faces with eight SnTh4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.39 Å. In the second Sn site, Sn is bonded to four equivalent Th and eight In atoms to form SnTh4In8 cuboctahedra that share corners with twelve SnTh4In8 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with eight equivalent InTh4In2Sn6 cuboctahedra, edges with eight equivalent SnTh4In4Sn4 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six SnTh4In8 cuboctahedra, and faces with eight InTh4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Th, four equivalent In, and four equivalent Sn atoms to form distorted SnTh4In4Sn4 cuboctahedra that share corners with twelve SnTh4In8 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with sixteen InTh4In2Sn6 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with four equivalent InTh4In2Sn6 cuboctahedra, and faces with ten SnTh4In4Sn4 cuboctahedra.},
doi = {10.17188/1740582},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}