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Title: Materials Data on Ca2(Ni7B2)3 by Materials Project

Abstract

Ca2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded to sixteen Ni atoms to form distorted CaNi16 tetrahedra that share edges with six equivalent CaNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.55 Å) and twelve longer (2.95 Å) Ca–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Ca, one Ni, and two equivalent B atoms. The Ni–Ni bond length is 2.53 Å. Both Ni–B bond lengths are 2.11 Å. In the second Ni site, Ni is bonded to one Ca and three equivalent B atoms to form a mixture of corner and edge-sharing NiCaB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent CaNi16 tetrahedra. B is bonded in a 8-coordinate geometry to eight Ni atoms.

Publication Date:
Other Number(s):
mp-1193221
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; Ca2(Ni7B2)3; B-Ca-Ni
OSTI Identifier:
1722460
DOI:
https://doi.org/10.17188/1722460

Citation Formats

The Materials Project. Materials Data on Ca2(Ni7B2)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722460.
The Materials Project. Materials Data on Ca2(Ni7B2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1722460
The Materials Project. 2020. "Materials Data on Ca2(Ni7B2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1722460. https://www.osti.gov/servlets/purl/1722460. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1722460,
title = {Materials Data on Ca2(Ni7B2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded to sixteen Ni atoms to form distorted CaNi16 tetrahedra that share edges with six equivalent CaNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.55 Å) and twelve longer (2.95 Å) Ca–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Ca, one Ni, and two equivalent B atoms. The Ni–Ni bond length is 2.53 Å. Both Ni–B bond lengths are 2.11 Å. In the second Ni site, Ni is bonded to one Ca and three equivalent B atoms to form a mixture of corner and edge-sharing NiCaB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent CaNi16 tetrahedra. B is bonded in a 8-coordinate geometry to eight Ni atoms.},
doi = {10.17188/1722460},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}