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Title: Materials Data on Ca3Si2Ni3 by Materials Project

Abstract

Ca3Ni3Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to three Ni and four Si atoms. There are two shorter (3.00 Å) and one longer (3.01 Å) Ca–Ni bond lengths. There are a spread of Ca–Si bond distances ranging from 3.00–3.27 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to three Ni and three Si atoms. All Ca–Ni bond lengths are 3.02 Å. There are two shorter (3.00 Å) and one longer (3.30 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six Ni and four equivalent Si atoms. There are a spread of Ca–Ni bond distances ranging from 2.83–3.10 Å. There are two shorter (3.26 Å) and two longer (3.28 Å) Ca–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Si atoms. There are one shorter (2.46 Å) and two longer (2.60 Å) Ni–Ni bond lengths. There are one shorter (2.27 Å) and two longer (2.32more » Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Si atoms. Both Ni–Ni bond lengths are 2.59 Å. There are one shorter (2.27 Å) and two longer (2.32 Å) Ni–Si bond lengths. In the third Ni site, Ni is bonded to four Ca, four Ni, and four Si atoms to form distorted NiCa4Si4Ni4 cuboctahedra that share corners with two equivalent NiCa4Si4Ni4 cuboctahedra, edges with four equivalent SiCa6Ni6 cuboctahedra, faces with two equivalent NiCa4Si4Ni4 cuboctahedra, and faces with two equivalent SiCa6Ni6 cuboctahedra. There are a spread of Ni–Si bond distances ranging from 2.42–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to six Ca and six Ni atoms to form distorted SiCa6Ni6 cuboctahedra that share corners with four equivalent SiCa6Ni6 cuboctahedra, edges with four equivalent NiCa4Si4Ni4 cuboctahedra, faces with two equivalent NiCa4Si4Ni4 cuboctahedra, and faces with four equivalent SiCa6Ni6 cuboctahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to five Ca and four Ni atoms.« less

Publication Date:
Other Number(s):
mp-542138
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; Ca3Si2Ni3; Ca-Ni-Si
OSTI Identifier:
1266427
DOI:
https://doi.org/10.17188/1266427

Citation Formats

The Materials Project. Materials Data on Ca3Si2Ni3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1266427.
The Materials Project. Materials Data on Ca3Si2Ni3 by Materials Project. United States. doi:https://doi.org/10.17188/1266427
The Materials Project. 2020. "Materials Data on Ca3Si2Ni3 by Materials Project". United States. doi:https://doi.org/10.17188/1266427. https://www.osti.gov/servlets/purl/1266427. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1266427,
title = {Materials Data on Ca3Si2Ni3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca3Ni3Si2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to three Ni and four Si atoms. There are two shorter (3.00 Å) and one longer (3.01 Å) Ca–Ni bond lengths. There are a spread of Ca–Si bond distances ranging from 3.00–3.27 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to three Ni and three Si atoms. All Ca–Ni bond lengths are 3.02 Å. There are two shorter (3.00 Å) and one longer (3.30 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six Ni and four equivalent Si atoms. There are a spread of Ca–Ni bond distances ranging from 2.83–3.10 Å. There are two shorter (3.26 Å) and two longer (3.28 Å) Ca–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Si atoms. There are one shorter (2.46 Å) and two longer (2.60 Å) Ni–Ni bond lengths. There are one shorter (2.27 Å) and two longer (2.32 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four Ca, three Ni, and three Si atoms. Both Ni–Ni bond lengths are 2.59 Å. There are one shorter (2.27 Å) and two longer (2.32 Å) Ni–Si bond lengths. In the third Ni site, Ni is bonded to four Ca, four Ni, and four Si atoms to form distorted NiCa4Si4Ni4 cuboctahedra that share corners with two equivalent NiCa4Si4Ni4 cuboctahedra, edges with four equivalent SiCa6Ni6 cuboctahedra, faces with two equivalent NiCa4Si4Ni4 cuboctahedra, and faces with two equivalent SiCa6Ni6 cuboctahedra. There are a spread of Ni–Si bond distances ranging from 2.42–2.59 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to six Ca and six Ni atoms to form distorted SiCa6Ni6 cuboctahedra that share corners with four equivalent SiCa6Ni6 cuboctahedra, edges with four equivalent NiCa4Si4Ni4 cuboctahedra, faces with two equivalent NiCa4Si4Ni4 cuboctahedra, and faces with four equivalent SiCa6Ni6 cuboctahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to five Ca and four Ni atoms.},
doi = {10.17188/1266427},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}