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Title: Materials Data on Th2Ni7 by Materials Project

Abstract

Th2Ni7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the third Th site, Th is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.82–3.26 Å. In the fourth Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the fifth Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the sixth Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the seventh Th site, Th is bonded in a 6-coordinate geometry to eighteenmore » Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four Th and eight Ni atoms to form NiTh4Ni8 cuboctahedra that share corners with sixteen NiTh4Ni8 cuboctahedra, edges with ten NiTh4Ni8 cuboctahedra, and faces with ten NiTh5Ni7 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to five Th and seven Ni atoms to form distorted NiTh5Ni7 cuboctahedra that share corners with seventeen NiTh4Ni8 cuboctahedra, edges with eight NiTh4Ni8 cuboctahedra, and faces with fourteen NiTh5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.57 Å. In the third Ni site, Ni is bonded to four Th and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiTh4Ni8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four Th and eight Ni atoms to form NiTh4Ni8 cuboctahedra that share corners with sixteen NiTh4Ni8 cuboctahedra, edges with ten NiTh4Ni8 cuboctahedra, and faces with ten NiTh5Ni7 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th and nine Ni atoms. All Ni–Ni bond lengths are 2.87 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th and nine Ni atoms. In the seventh Ni site, Ni is bonded to six equivalent Th and six equivalent Ni atoms to form NiTh6Ni6 cuboctahedra that share corners with twelve equivalent NiTh5Ni7 cuboctahedra, edges with six equivalent NiTh6Ni6 cuboctahedra, and faces with eighteen equivalent NiTh5Ni7 cuboctahedra.« less

Publication Date:
Other Number(s):
mp-1189920
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; Th2Ni7; Ni-Th
OSTI Identifier:
1680923
DOI:
https://doi.org/10.17188/1680923

Citation Formats

The Materials Project. Materials Data on Th2Ni7 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1680923.
The Materials Project. Materials Data on Th2Ni7 by Materials Project. United States. doi:https://doi.org/10.17188/1680923
The Materials Project. 2019. "Materials Data on Th2Ni7 by Materials Project". United States. doi:https://doi.org/10.17188/1680923. https://www.osti.gov/servlets/purl/1680923. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1680923,
title = {Materials Data on Th2Ni7 by Materials Project},
author = {The Materials Project},
abstractNote = {Th2Ni7 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Th sites. In the first Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the second Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the third Th site, Th is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.82–3.26 Å. In the fourth Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the fifth Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the sixth Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. In the seventh Th site, Th is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Th–Ni bond distances ranging from 2.88–3.33 Å. There are seven inequivalent Ni sites. In the first Ni site, Ni is bonded to four Th and eight Ni atoms to form NiTh4Ni8 cuboctahedra that share corners with sixteen NiTh4Ni8 cuboctahedra, edges with ten NiTh4Ni8 cuboctahedra, and faces with ten NiTh5Ni7 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded to five Th and seven Ni atoms to form distorted NiTh5Ni7 cuboctahedra that share corners with seventeen NiTh4Ni8 cuboctahedra, edges with eight NiTh4Ni8 cuboctahedra, and faces with fourteen NiTh5Ni7 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.47–2.57 Å. In the third Ni site, Ni is bonded to four Th and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiTh4Ni8 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the fourth Ni site, Ni is bonded to four Th and eight Ni atoms to form NiTh4Ni8 cuboctahedra that share corners with sixteen NiTh4Ni8 cuboctahedra, edges with ten NiTh4Ni8 cuboctahedra, and faces with ten NiTh5Ni7 cuboctahedra. There are four shorter (2.49 Å) and four longer (2.50 Å) Ni–Ni bond lengths. In the fifth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th and nine Ni atoms. All Ni–Ni bond lengths are 2.87 Å. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Th and nine Ni atoms. In the seventh Ni site, Ni is bonded to six equivalent Th and six equivalent Ni atoms to form NiTh6Ni6 cuboctahedra that share corners with twelve equivalent NiTh5Ni7 cuboctahedra, edges with six equivalent NiTh6Ni6 cuboctahedra, and faces with eighteen equivalent NiTh5Ni7 cuboctahedra.},
doi = {10.17188/1680923},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}