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Title: Materials Data on Ca3(InNi2)4 by Materials Project

Abstract

Ca3Ni8In4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to eight Ni and six In atoms. There are a spread of Ca–Ni bond distances ranging from 3.14–3.49 Å. There are a spread of Ca–In bond distances ranging from 3.20–3.34 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Ni and three equivalent In atoms to form NiIn3Ni9 cuboctahedra that share corners with three equivalent NiCa4In4Ni4 cuboctahedra and faces with fourteen NiIn3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.53 Å. All Ni–In bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six equivalent Ca and four In atoms. There are three shorter (2.55 Å) and one longer (2.67 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded to two equivalent Ca, seven Ni, and three equivalent In atoms to form distorted NiCa2In3Ni7 cuboctahedra that share corners with nine NiCa2In3Ni7 cuboctahedra and faces with fourteen NiIn3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.64 Å. There are onemore » shorter (2.65 Å) and two longer (2.67 Å) Ni–In bond lengths. In the fourth Ni site, Ni is bonded to four equivalent Ca, four Ni, and four In atoms to form a mixture of distorted face and corner-sharing NiCa4In4Ni4 cuboctahedra. There are a spread of Ni–In bond distances ranging from 2.70–2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six equivalent Ca and four Ni atoms. In the second In site, In is bonded in a 12-coordinate geometry to four equivalent Ca and eight Ni atoms.« less

Publication Date:
Other Number(s):
mp-21677
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; Ca3(InNi2)4; Ca-In-Ni
OSTI Identifier:
1197110
DOI:
https://doi.org/10.17188/1197110

Citation Formats

The Materials Project. Materials Data on Ca3(InNi2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197110.
The Materials Project. Materials Data on Ca3(InNi2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1197110
The Materials Project. 2020. "Materials Data on Ca3(InNi2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1197110. https://www.osti.gov/servlets/purl/1197110. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1197110,
title = {Materials Data on Ca3(InNi2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Ni8In4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ca is bonded in a 1-coordinate geometry to eight Ni and six In atoms. There are a spread of Ca–Ni bond distances ranging from 3.14–3.49 Å. There are a spread of Ca–In bond distances ranging from 3.20–3.34 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded to nine Ni and three equivalent In atoms to form NiIn3Ni9 cuboctahedra that share corners with three equivalent NiCa4In4Ni4 cuboctahedra and faces with fourteen NiIn3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.41–2.53 Å. All Ni–In bond lengths are 2.69 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six equivalent Ca and four In atoms. There are three shorter (2.55 Å) and one longer (2.67 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded to two equivalent Ca, seven Ni, and three equivalent In atoms to form distorted NiCa2In3Ni7 cuboctahedra that share corners with nine NiCa2In3Ni7 cuboctahedra and faces with fourteen NiIn3Ni9 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.55–2.64 Å. There are one shorter (2.65 Å) and two longer (2.67 Å) Ni–In bond lengths. In the fourth Ni site, Ni is bonded to four equivalent Ca, four Ni, and four In atoms to form a mixture of distorted face and corner-sharing NiCa4In4Ni4 cuboctahedra. There are a spread of Ni–In bond distances ranging from 2.70–2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six equivalent Ca and four Ni atoms. In the second In site, In is bonded in a 12-coordinate geometry to four equivalent Ca and eight Ni atoms.},
doi = {10.17188/1197110},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}