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Title: Materials Data on CaIn4Ni by Materials Project

Abstract

CaNiIn4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to two equivalent Ni and thirteen In atoms. There are one shorter (3.29 Å) and one longer (3.33 Å) Ca–Ni bond lengths. There are a spread of Ca–In bond distances ranging from 3.17–3.68 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to two equivalent Ni and thirteen In atoms. Both Ca–Ni bond lengths are 3.30 Å. There are a spread of Ca–In bond distances ranging from 3.18–3.71 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ca and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.55–2.71 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ca and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.54–2.72 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to three Ca, three Ni, and one In atom.more » The In–In bond length is 3.07 Å. In the second In site, In is bonded in a 2-coordinate geometry to three Ca, one Ni, and four In atoms. There are a spread of In–In bond distances ranging from 3.03–3.06 Å. In the third In site, In is bonded in a 5-coordinate geometry to three Ca, three Ni, and one In atom. The In–In bond length is 3.11 Å. In the fourth In site, In is bonded in a 10-coordinate geometry to four Ca and six In atoms. There are a spread of In–In bond distances ranging from 3.04–3.08 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to three Ca, one Ni, and four In atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) In–In bond lengths. In the sixth In site, In is bonded in a 5-coordinate geometry to three Ca, three Ni, and one In atom. The In–In bond length is 3.07 Å. In the seventh In site, In is bonded in a 5-coordinate geometry to three Ca, three Ni, and one In atom. In the eighth In site, In is bonded in a 10-coordinate geometry to four Ca and six In atoms.« less

Publication Date:
Other Number(s):
mp-672194
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; CaIn4Ni; Ca-In-Ni
OSTI Identifier:
1281757
DOI:
https://doi.org/10.17188/1281757

Citation Formats

The Materials Project. Materials Data on CaIn4Ni by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1281757.
The Materials Project. Materials Data on CaIn4Ni by Materials Project. United States. doi:https://doi.org/10.17188/1281757
The Materials Project. 2019. "Materials Data on CaIn4Ni by Materials Project". United States. doi:https://doi.org/10.17188/1281757. https://www.osti.gov/servlets/purl/1281757. Pub date:Fri Aug 16 00:00:00 EDT 2019
@article{osti_1281757,
title = {Materials Data on CaIn4Ni by Materials Project},
author = {The Materials Project},
abstractNote = {CaNiIn4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to two equivalent Ni and thirteen In atoms. There are one shorter (3.29 Å) and one longer (3.33 Å) Ca–Ni bond lengths. There are a spread of Ca–In bond distances ranging from 3.17–3.68 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to two equivalent Ni and thirteen In atoms. Both Ca–Ni bond lengths are 3.30 Å. There are a spread of Ca–In bond distances ranging from 3.18–3.71 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ca and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.55–2.71 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ca and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.54–2.72 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to three Ca, three Ni, and one In atom. The In–In bond length is 3.07 Å. In the second In site, In is bonded in a 2-coordinate geometry to three Ca, one Ni, and four In atoms. There are a spread of In–In bond distances ranging from 3.03–3.06 Å. In the third In site, In is bonded in a 5-coordinate geometry to three Ca, three Ni, and one In atom. The In–In bond length is 3.11 Å. In the fourth In site, In is bonded in a 10-coordinate geometry to four Ca and six In atoms. There are a spread of In–In bond distances ranging from 3.04–3.08 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to three Ca, one Ni, and four In atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) In–In bond lengths. In the sixth In site, In is bonded in a 5-coordinate geometry to three Ca, three Ni, and one In atom. The In–In bond length is 3.07 Å. In the seventh In site, In is bonded in a 5-coordinate geometry to three Ca, three Ni, and one In atom. In the eighth In site, In is bonded in a 10-coordinate geometry to four Ca and six In atoms.},
doi = {10.17188/1281757},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {8}
}