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Title: Materials Data on CoNiAs4 by Materials Project

Abstract

CoNiAs4 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Co2+ is bonded to six As1- atoms to form CoAs6 octahedra that share corners with eight equivalent NiAs6 octahedra, corners with six AsCoNi2As tetrahedra, and edges with two equivalent CoAs6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.33 Å) and four longer (2.37 Å) Co–As bond lengths. Ni2+ is bonded to six As1- atoms to form NiAs6 octahedra that share corners with eight equivalent CoAs6 octahedra, corners with six AsCoNi2As tetrahedra, and edges with two equivalent NiAs6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.38 Å) and four longer (2.40 Å) Ni–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to one Co2+, two equivalent Ni2+, and one As1- atom to form distorted AsCoNi2As tetrahedra that share a cornercorner with one CoAs6 octahedra, corners with two equivalent NiAs6 octahedra, corners with thirteen AsCoNi2As tetrahedra, and an edgeedge with one AsCoNi2As tetrahedra. The corner-sharing octahedral tilt angles are 74°. The As–As bond length is 2.50 Å. In the second As1- site, As1- is bonded to two equivalentmore » Co2+, one Ni2+, and one As1- atom to form distorted AsCo2NiAs tetrahedra that share a cornercorner with one NiAs6 octahedra, corners with two equivalent CoAs6 octahedra, corners with thirteen AsCoNi2As tetrahedra, and an edgeedge with one AsCo2NiAs tetrahedra. The corner-sharing octahedra tilt angles range from 73–77°. The As–As bond length is 2.49 Å.« less

Publication Date:
Other Number(s):
mp-1226018
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; CoNiAs4; As-Co-Ni
OSTI Identifier:
1694843
DOI:
https://doi.org/10.17188/1694843

Citation Formats

The Materials Project. Materials Data on CoNiAs4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1694843.
The Materials Project. Materials Data on CoNiAs4 by Materials Project. United States. doi:https://doi.org/10.17188/1694843
The Materials Project. 2019. "Materials Data on CoNiAs4 by Materials Project". United States. doi:https://doi.org/10.17188/1694843. https://www.osti.gov/servlets/purl/1694843. Pub date:Sun Jan 13 00:00:00 EST 2019
@article{osti_1694843,
title = {Materials Data on CoNiAs4 by Materials Project},
author = {The Materials Project},
abstractNote = {CoNiAs4 is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. Co2+ is bonded to six As1- atoms to form CoAs6 octahedra that share corners with eight equivalent NiAs6 octahedra, corners with six AsCoNi2As tetrahedra, and edges with two equivalent CoAs6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.33 Å) and four longer (2.37 Å) Co–As bond lengths. Ni2+ is bonded to six As1- atoms to form NiAs6 octahedra that share corners with eight equivalent CoAs6 octahedra, corners with six AsCoNi2As tetrahedra, and edges with two equivalent NiAs6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.38 Å) and four longer (2.40 Å) Ni–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to one Co2+, two equivalent Ni2+, and one As1- atom to form distorted AsCoNi2As tetrahedra that share a cornercorner with one CoAs6 octahedra, corners with two equivalent NiAs6 octahedra, corners with thirteen AsCoNi2As tetrahedra, and an edgeedge with one AsCoNi2As tetrahedra. The corner-sharing octahedral tilt angles are 74°. The As–As bond length is 2.50 Å. In the second As1- site, As1- is bonded to two equivalent Co2+, one Ni2+, and one As1- atom to form distorted AsCo2NiAs tetrahedra that share a cornercorner with one NiAs6 octahedra, corners with two equivalent CoAs6 octahedra, corners with thirteen AsCoNi2As tetrahedra, and an edgeedge with one AsCo2NiAs tetrahedra. The corner-sharing octahedra tilt angles range from 73–77°. The As–As bond length is 2.49 Å.},
doi = {10.17188/1694843},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}