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Title: Materials Data on Ga(Ni3B2)4 by Materials Project

Abstract

Ni12GaB8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are eleven inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.27 Å. In the second Ni+1.75+ site, Ni+1.75+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.21 Å. In the third Ni+1.75+ site, Ni+1.75+ is bonded to five B3- atoms to form distorted NiB5 trigonal bipyramids that share corners with two equivalent NiB5 trigonal bipyramids, an edgeedge with one NiB7 hexagonal pyramid, and a faceface with one NiB7 hexagonal pyramid. There are a spread of Ni–B bond distances ranging from 2.04–2.19 Å. In the fourth Ni+1.75+ site, Ni+1.75+ is bonded in a distorted pentagonal planar geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.15–2.21 Å. In the fifth Ni+1.75+ site, Ni+1.75+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Ni–B bond lengths. In the sixth Ni+1.75+ site, Ni+1.75+ is bonded in a squaremore » co-planar geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.16–2.26 Å. In the seventh Ni+1.75+ site, Ni+1.75+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.15–2.27 Å. In the eighth Ni+1.75+ site, Ni+1.75+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.26 Å. In the ninth Ni+1.75+ site, Ni+1.75+ is bonded in a distorted square co-planar geometry to four B3- atoms. There are two shorter (2.08 Å) and two longer (2.27 Å) Ni–B bond lengths. In the tenth Ni+1.75+ site, Ni+1.75+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.24 Å. In the eleventh Ni+1.75+ site, Ni+1.75+ is bonded to seven B3- atoms to form distorted NiB7 hexagonal pyramids that share an edgeedge with one NiB5 trigonal bipyramid, faces with two equivalent NiB7 hexagonal pyramids, and a faceface with one NiB5 trigonal bipyramid. There are a spread of Ni–B bond distances ranging from 2.03–2.37 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a single-bond geometry to one B3- atom. The Ga–B bond length is 2.55 Å. In the second Ga3+ site, Ga3+ is bonded in a linear geometry to two equivalent B3- atoms. Both Ga–B bond lengths are 2.42 Å. There are nine inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven Ni+1.75+ and two B3- atoms. There is one shorter (1.77 Å) and one longer (1.79 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.75+ and one B3- atom. The B–B bond length is 1.80 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to nine Ni+1.75+ atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven Ni+1.75+ and two B3- atoms. There is one shorter (1.77 Å) and one longer (1.82 Å) B–B bond length. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to six Ni+1.75+, one Ga3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.80 Å. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to seven Ni+1.75+ and two B3- atoms. In the seventh B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.75+ and one B3- atom. In the eighth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.75+ and one B3- atom. In the ninth B3- site, B3- is bonded in a 9-coordinate geometry to six Ni+1.75+, one Ga3+, and two B3- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1213377
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ga(Ni3B2)4; B-Ga-Ni
OSTI Identifier:
1749390
DOI:
https://doi.org/10.17188/1749390

Citation Formats

The Materials Project. Materials Data on Ga(Ni3B2)4 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1749390.
The Materials Project. Materials Data on Ga(Ni3B2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1749390
The Materials Project. 2019. "Materials Data on Ga(Ni3B2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1749390. https://www.osti.gov/servlets/purl/1749390. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1749390,
title = {Materials Data on Ga(Ni3B2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ni12GaB8 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are eleven inequivalent Ni+1.75+ sites. In the first Ni+1.75+ site, Ni+1.75+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.27 Å. In the second Ni+1.75+ site, Ni+1.75+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.21 Å. In the third Ni+1.75+ site, Ni+1.75+ is bonded to five B3- atoms to form distorted NiB5 trigonal bipyramids that share corners with two equivalent NiB5 trigonal bipyramids, an edgeedge with one NiB7 hexagonal pyramid, and a faceface with one NiB7 hexagonal pyramid. There are a spread of Ni–B bond distances ranging from 2.04–2.19 Å. In the fourth Ni+1.75+ site, Ni+1.75+ is bonded in a distorted pentagonal planar geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.15–2.21 Å. In the fifth Ni+1.75+ site, Ni+1.75+ is bonded in a square co-planar geometry to four B3- atoms. There are two shorter (2.01 Å) and two longer (2.02 Å) Ni–B bond lengths. In the sixth Ni+1.75+ site, Ni+1.75+ is bonded in a square co-planar geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.16–2.26 Å. In the seventh Ni+1.75+ site, Ni+1.75+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.15–2.27 Å. In the eighth Ni+1.75+ site, Ni+1.75+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.26 Å. In the ninth Ni+1.75+ site, Ni+1.75+ is bonded in a distorted square co-planar geometry to four B3- atoms. There are two shorter (2.08 Å) and two longer (2.27 Å) Ni–B bond lengths. In the tenth Ni+1.75+ site, Ni+1.75+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.24 Å. In the eleventh Ni+1.75+ site, Ni+1.75+ is bonded to seven B3- atoms to form distorted NiB7 hexagonal pyramids that share an edgeedge with one NiB5 trigonal bipyramid, faces with two equivalent NiB7 hexagonal pyramids, and a faceface with one NiB5 trigonal bipyramid. There are a spread of Ni–B bond distances ranging from 2.03–2.37 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a single-bond geometry to one B3- atom. The Ga–B bond length is 2.55 Å. In the second Ga3+ site, Ga3+ is bonded in a linear geometry to two equivalent B3- atoms. Both Ga–B bond lengths are 2.42 Å. There are nine inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to seven Ni+1.75+ and two B3- atoms. There is one shorter (1.77 Å) and one longer (1.79 Å) B–B bond length. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.75+ and one B3- atom. The B–B bond length is 1.80 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to nine Ni+1.75+ atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to seven Ni+1.75+ and two B3- atoms. There is one shorter (1.77 Å) and one longer (1.82 Å) B–B bond length. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to six Ni+1.75+, one Ga3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.80 Å. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to seven Ni+1.75+ and two B3- atoms. In the seventh B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.75+ and one B3- atom. In the eighth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.75+ and one B3- atom. In the ninth B3- site, B3- is bonded in a 9-coordinate geometry to six Ni+1.75+, one Ga3+, and two B3- atoms.},
doi = {10.17188/1749390},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}