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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ga3(Ni10B3)2 by Materials Project

Ga3(Ni10B3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Ga and two equivalent B atoms. The Ni–Ga bond length is 2.50 Å. Both Ni–B bond lengths are 2.10 Å. In the second Ni site, Ni is bonded to one Ga and three equivalent B atoms to form a mixture of distorted corner and edge-sharing NiGaB3 tetrahedra. The Ni–Ga bond length is 2.41 Å. All Ni–B bond lengths are 2.07 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. In the second Ga site, Ga is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaNi9B8 by Materials Project

Ni9B8Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of four gallium molecules and one Ni9B8 framework. In the Ni9B8 framework, there are four inequivalent Ni+1.67+ sites. In the first Ni+1.67+ site, Ni+1.67+ is bonded to six B+2.25- atoms to form distorted edge-sharing NiB6 octahedra. There are four shorter (2.12 Å) and two longer (2.21 Å) Ni–B bond lengths. In the second Ni+1.67+ site, Ni+1.67+ is bonded in a 6-coordinate geometry to six B+2.25- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.28 Å. In the third Ni+1.67+ site, Ni+1.67+ is bonded to six B+2.25- atoms to form a mixture of distorted edge, corner, and face-sharing NiB6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ni–B bond distances ranging from 2.14–2.16 Å. In the fourth Ni+1.67+ site, Ni+1.67+ is bonded in a 6-coordinate geometry to six B+2.25- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.27 Å. There are four inequivalent B+2.25- sites. In the first B+2.25- site, B+2.25- is bonded in a 9-coordinate geometry to eight Ni+1.67+ and one B+2.25- atom. The B–B bond length is 1.73 Å. In the second B+2.25- site, B+2.25- is bonded in a 9-coordinate geometry to six Ni+1.67+ and three B+2.25- atoms. Both B–B bond lengths are 1.76 Å. In the third B+2.25- site, B+2.25- is bonded in a 9-coordinate geometry to six Ni+1.67+ and three B+2.25- atoms. Both B–B bond lengths are 1.72 Å. In the fourth B+2.25- site, B+2.25- is bonded in a 9-coordinate geometry to seven Ni+1.67+ and two B+2.25- atoms. The B–B bond length is 1.77 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga2(Ni7B2)3 by Materials Project

Ga2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.50 Å. In the second Ni site, Ni is bonded to one Ga and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiGaB3 tetrahedra. The Ni–Ga bond length is 2.41 Å. All Ni–B bond lengths are 2.08 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. Both Ni–B bond lengths are 2.08 Å. Ga is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗