Materials Data on Ga3Ni27B14 by Materials Project

Ni27B14(Ga)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of six gallium molecules and one Ni27B14 framework. In the Ni27B14 framework, there are sixteen inequivalent Ni+1.22+ sites. In the first Ni+1.22+ site, Ni+1.22+ is bonded in a distorted T-shaped geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.55 Å. In the second Ni+1.22+ site, Ni+1.22+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.12 Å. In the third Ni+1.22+ site, Ni+1.22+ is bonded in a rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.26 Å. In the fourth Ni+1.22+ site, Ni+1.22+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.11 Å) and one longer (2.21 Å) Ni–B bond lengths. In the fifth Ni+1.22+ site, Ni+1.22+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.13 Å) and one longer (2.18 Å) Ni–B bond lengths. In the sixth Ni+1.22+ site, Ni+1.22+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.21 Å. In the seventh Ni+1.22+ site, Ni+1.22+ is bonded in a 3-coordinate geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.10 Å. In the eighth Ni+1.22+ site, Ni+1.22+ is bonded in a distorted trigonal non-coplanar geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.16 Å. In the ninth Ni+1.22+ site, Ni+1.22+ is bonded in a 5-coordinate geometry to five B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.18 Å. In the tenth Ni+1.22+ site, Ni+1.22+ is bonded in a 3-coordinate geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.13 Å. In the eleventh Ni+1.22+ site, Ni+1.22+ is bonded to four B3- atoms to form distorted NiB4 trigonal pyramids that share a cornercorner with one NiB5 trigonal bipyramid, a cornercorner with one NiB4 trigonal pyramid, an edgeedge with one NiB5 trigonal bipyramid, and an edgeedge with one NiB4 trigonal pyramid. There are a spread of Ni–B bond distances ranging from 2.01–2.14 Å. In the twelfth Ni+1.22+ site, Ni+1.22+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.30 Å. In the thirteenth Ni+1.22+ site, Ni+1.22+ 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 fourteenth Ni+1.22+ site, Ni+1.22+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.25 Å. In the fifteenth Ni+1.22+ site, Ni+1.22+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.13 Å. In the sixteenth Ni+1.22+ site, Ni+1.22+ is bonded to five B3- atoms to form distorted NiB5 trigonal bipyramids that share a cornercorner with one NiB4 trigonal pyramid, an edgeedge with one NiB4 trigonal pyramid, and a faceface with one NiB5 trigonal bipyramid. There are a spread of Ni–B bond distances ranging from 2.09–2.24 Å. There are nine inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.22+ and one B3- atom. The B–B bond length is 1.88 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.22+ and one B3- atom. The B–B bond length is 1.79 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.22+ and one B3- atom. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.22+ and one B3- atom. In the fifth B3- site, B3- is bonded in a 8-coordinate geometry to seven Ni+1.22+ and one B3- atom. The B–B bond length is 1.81 Å. In the sixth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.22+ and one B3- atom. In the seventh B3- site, B3- is bonded in a 8-coordinate geometry to seven Ni+1.22+ and one B3- atom. The B–B bond length is 1.71 Å. In the eighth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.22+ and one B3- atom. The B–B bond length is 1.96 Å. In the ninth B3- site, B3- is bonded in a 9-coordinate geometry to eight Ni+1.22+ and one B3- atom.