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Title: Materials Data on YNiBC by Materials Project

Abstract

YNiBC crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded to five equivalent C2- atoms to form a mixture of edge and corner-sharing YC5 square pyramids. There are one shorter (2.44 Å) and four longer (2.54 Å) Y–C bond lengths. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Ni–B bond lengths are 2.10 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to five equivalent Y3+ and one B3- atom to form distorted CY5B octahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent CY5B octahedra. The corner-sharing octahedral tilt angles are 2°.

Publication Date:
Other Number(s):
mp-612670
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; YNiBC; B-C-Ni-Y
OSTI Identifier:
1277727
DOI:
https://doi.org/10.17188/1277727

Citation Formats

The Materials Project. Materials Data on YNiBC by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1277727.
The Materials Project. Materials Data on YNiBC by Materials Project. United States. doi:https://doi.org/10.17188/1277727
The Materials Project. 2020. "Materials Data on YNiBC by Materials Project". United States. doi:https://doi.org/10.17188/1277727. https://www.osti.gov/servlets/purl/1277727. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1277727,
title = {Materials Data on YNiBC by Materials Project},
author = {The Materials Project},
abstractNote = {YNiBC crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded to five equivalent C2- atoms to form a mixture of edge and corner-sharing YC5 square pyramids. There are one shorter (2.44 Å) and four longer (2.54 Å) Y–C bond lengths. Ni2+ is bonded to four equivalent B3- atoms to form NiB4 tetrahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with four equivalent NiB4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. All Ni–B bond lengths are 2.10 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Ni2+ and one C2- atom. The B–C bond length is 1.49 Å. C2- is bonded to five equivalent Y3+ and one B3- atom to form distorted CY5B octahedra that share corners with four equivalent CY5B octahedra, corners with four equivalent NiB4 tetrahedra, and edges with eight equivalent CY5B octahedra. The corner-sharing octahedral tilt angles are 2°.},
doi = {10.17188/1277727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}