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Title: Materials Data on Yb2NiAs2 by Materials Project

Abstract

Yb2NiAs2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six As3- atoms to form YbAs6 octahedra that share corners with nine equivalent YbAs6 octahedra, corners with three equivalent NiAs4 trigonal pyramids, edges with nine YbAs6 octahedra, a faceface with one YbAs6 octahedra, and faces with three equivalent NiAs4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 4–48°. There are three shorter (2.83 Å) and three longer (3.05 Å) Yb–As bond lengths. In the second Yb2+ site, Yb2+ is bonded to six As3- atoms to form YbAs6 octahedra that share corners with nine equivalent YbAs6 octahedra, corners with six equivalent NiAs4 trigonal pyramids, edges with nine YbAs6 octahedra, edges with three equivalent NiAs4 trigonal pyramids, and a faceface with one YbAs6 octahedra. The corner-sharing octahedra tilt angles range from 4–48°. There are three shorter (2.95 Å) and three longer (3.10 Å) Yb–As bond lengths. Ni2+ is bonded to four As3- atoms to form NiAs4 trigonal pyramids that share corners with nine YbAs6 octahedra, corners with six equivalent NiAs4 trigonal pyramids, edges with three equivalent YbAs6 octahedra, and faces with three equivalent YbAs6more » octahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are three shorter (2.52 Å) and one longer (2.77 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six Yb2+ and three equivalent Ni2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Yb2+ and one Ni2+ atom.« less

Publication Date:
Other Number(s):
mp-1205658
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; Yb2NiAs2; As-Ni-Yb
OSTI Identifier:
1677977
DOI:
https://doi.org/10.17188/1677977

Citation Formats

The Materials Project. Materials Data on Yb2NiAs2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1677977.
The Materials Project. Materials Data on Yb2NiAs2 by Materials Project. United States. doi:https://doi.org/10.17188/1677977
The Materials Project. 2019. "Materials Data on Yb2NiAs2 by Materials Project". United States. doi:https://doi.org/10.17188/1677977. https://www.osti.gov/servlets/purl/1677977. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1677977,
title = {Materials Data on Yb2NiAs2 by Materials Project},
author = {The Materials Project},
abstractNote = {Yb2NiAs2 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to six As3- atoms to form YbAs6 octahedra that share corners with nine equivalent YbAs6 octahedra, corners with three equivalent NiAs4 trigonal pyramids, edges with nine YbAs6 octahedra, a faceface with one YbAs6 octahedra, and faces with three equivalent NiAs4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 4–48°. There are three shorter (2.83 Å) and three longer (3.05 Å) Yb–As bond lengths. In the second Yb2+ site, Yb2+ is bonded to six As3- atoms to form YbAs6 octahedra that share corners with nine equivalent YbAs6 octahedra, corners with six equivalent NiAs4 trigonal pyramids, edges with nine YbAs6 octahedra, edges with three equivalent NiAs4 trigonal pyramids, and a faceface with one YbAs6 octahedra. The corner-sharing octahedra tilt angles range from 4–48°. There are three shorter (2.95 Å) and three longer (3.10 Å) Yb–As bond lengths. Ni2+ is bonded to four As3- atoms to form NiAs4 trigonal pyramids that share corners with nine YbAs6 octahedra, corners with six equivalent NiAs4 trigonal pyramids, edges with three equivalent YbAs6 octahedra, and faces with three equivalent YbAs6 octahedra. The corner-sharing octahedra tilt angles range from 29–58°. There are three shorter (2.52 Å) and one longer (2.77 Å) Ni–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to six Yb2+ and three equivalent Ni2+ atoms. In the second As3- site, As3- is bonded in a 7-coordinate geometry to six Yb2+ and one Ni2+ atom.},
doi = {10.17188/1677977},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}