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Title: Materials Data on CaNi4B by Materials Project

Abstract

CaNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ca–Ni bond lengths are 2.90 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Ca–Ni bond lengths are 2.88 Å. All Ca–B bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ca, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.02 Å. B is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Ni atoms.

Publication Date:
Other Number(s):
mp-8307
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; CaNi4B; B-Ca-Ni
OSTI Identifier:
1308027
DOI:
https://doi.org/10.17188/1308027

Citation Formats

The Materials Project. Materials Data on CaNi4B by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308027.
The Materials Project. Materials Data on CaNi4B by Materials Project. United States. doi:https://doi.org/10.17188/1308027
The Materials Project. 2020. "Materials Data on CaNi4B by Materials Project". United States. doi:https://doi.org/10.17188/1308027. https://www.osti.gov/servlets/purl/1308027. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1308027,
title = {Materials Data on CaNi4B by Materials Project},
author = {The Materials Project},
abstractNote = {CaNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ca–Ni bond lengths are 2.90 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Ca–Ni bond lengths are 2.88 Å. All Ca–B bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ca, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.02 Å. B is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Ni atoms.},
doi = {10.17188/1308027},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}