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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca(Ni2B)6 by Materials Project

Ca(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ca–B bond lengths are 3.15 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.09 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a T-shaped geometry to three equivalent B3- atoms. There are two shorter (2.07 Å) and one longer (2.08 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ca2+ and seven Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNi4B by Materials Project

CaNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ca–Ni bond lengths are 2.90 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Ca–Ni bond lengths are 2.88 Å. All Ca–B bond lengths are 2.90 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.49 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ca, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.02 Å. B is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ni7B2 by Materials Project

Ca3Ni7B2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to one Ca and twelve Ni atoms. The Ca–Ca bond length is 3.08 Å. There are a spread of Ca–Ni bond distances ranging from 3.00–3.08 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to two equivalent Ca, twelve equivalent Ni, and six equivalent B atoms. All Ca–Ni bond lengths are 2.91 Å. All Ca–B bond lengths are 2.96 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to five Ca, one Ni, and two equivalent B atoms. The Ni–Ni bond length is 2.61 Å. There are one shorter (2.01 Å) and one longer (2.04 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded to six equivalent Ca and six equivalent Ni atoms to form edge-sharing NiCa6Ni6 cuboctahedra. B is bonded in a 6-coordinate geometry to three equivalent Ca and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗