DOI: 10.17188/1749390
title: Materials Data on Ga(Ni3B2)4 by Materials Project

description: 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.