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5 records
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 Ca5Ni15B4 by Materials Project

Ca5Ni15B4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six Ni atoms. All Ca–Ni bond lengths are 2.94 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Ni atoms. There are a spread of Ca–Ni bond distances ranging from 2.98–3.07 Å. In the third Ca site, Ca is bonded in a 12-coordinate geometry to twelve Ni and six B atoms. There are six shorter (2.85 Å) and six longer (2.95 Å) Ca–Ni bond lengths. All Ca–B bond lengths are 2.94 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded to six equivalent Ca and six equivalent Ni atoms to form edge-sharing NiCa6Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.61 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ca, two Ni, and two B atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Ni–Ni bond lengths. There are one shorter (2.01 Å) and one longer (2.04 Å) Ni–B bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Ni atoms. In the fourth Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ca and six equivalent Ni atoms. In the fifth Ni site, Ni is bonded in a distorted L-shaped geometry to five Ca, one Ni, and two B atoms. There are one shorter (2.01 Å) and one longer (2.02 Å) Ni–B bond lengths. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Ni atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Ca and six Ni 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↗
DOE OSTI2020

Materials Data on Ca2(Ni7B2)3 by Materials Project

Ca2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded to sixteen Ni atoms to form distorted CaNi16 tetrahedra that share edges with six equivalent CaNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.55 Å) and twelve longer (2.95 Å) Ca–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Ca, one Ni, and two equivalent B atoms. The Ni–Ni bond length is 2.53 Å. Both Ni–B bond lengths are 2.11 Å. In the second Ni site, Ni is bonded to one Ca and three equivalent B atoms to form a mixture of corner and edge-sharing NiCaB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent CaNi16 tetrahedra. B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗