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DOE OSTI2020

Materials Data on Tb(Ni2B)6 by Materials Project

Tb(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Tb3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Tb–B bond distances ranging from 2.99–3.29 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.17 Å) Ni–B bond lengths. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.14 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (1.99 Å) and one longer (2.08 Å) Ni–B bond lengths. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.09 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.98–2.09 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Tb3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Tb3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Tb3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Tb3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(Ni2B)6 by Materials Project

La(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. La3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of La–B bond distances ranging from 3.08–3.30 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.12 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.03–2.13 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.15 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.00–2.10 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.06 Å) Ni–B bond lengths. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.09 Å) and one longer (2.17 Å) Ni–B bond lengths. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one La3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one La3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one La3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one La3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(Ni2B)6 by Materials Project

Ba(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Ba–B bond lengths are 3.26 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 corner and edge-sharing NiB4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.16 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 (2.06 Å) and one longer (2.07 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Ba2+ and seven Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
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 Ce(Ni2B)6 by Materials Project

Ce(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Ce–B bond distances ranging from 3.02–3.29 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.01–2.10 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.11 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.14 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.99–2.10 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.08 Å) Ni–B bond lengths. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.21 Å) Ni–B bond lengths. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2B by Materials Project

Ni2B is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ni+1.50+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.13 Å. B3- is bonded in a 10-coordinate geometry to eight equivalent Ni+1.50+ and two equivalent B3- atoms. Both B–B bond lengths are 2.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(Ni2B)6 by Materials Project

Eu(Ni2B)6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Eu2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Eu–B bond lengths are 3.16 Å. There are two inequivalent Ni+1.33+ sites. In the first 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 (2.09 Å) Ni–B bond lengths. In the second 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 trigonal pyramids. There are two shorter (2.04 Å) and two longer (2.10 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Eu2+ and seven Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(Ni2B)6 by Materials Project

Dy(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Dy3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Dy–B bond distances ranging from 2.98–3.31 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.53 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (1.99 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.99–2.09 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.09 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.08 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.03–2.10 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.17 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 8-coordinate geometry to one Dy3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Dy3+ and eight Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Dy3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Dy3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Ni2B)6 by Materials Project

Nd(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Nd–B bond distances ranging from 3.03–3.31 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.19 Å) Ni–B bond lengths. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.01 Å) and one longer (2.07 Å) Ni–B bond lengths. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.00–2.10 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.11 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.03–2.12 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.14 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Nd3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Nd3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Nd3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Nd3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(Ni2B)3 by Materials Project

La2(Ni2B)3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 1-coordinate geometry to twelve Ni and three B atoms. There are four shorter (2.97 Å) and eight longer (3.11 Å) La–Ni bond lengths. There are one shorter (2.79 Å) and two longer (3.07 Å) La–B bond lengths. In the second La site, La is bonded in a 2-coordinate geometry to four equivalent Ni and two equivalent B atoms. All La–Ni bond lengths are 2.95 Å. Both La–B bond lengths are 2.65 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to three La and two B atoms. There are one shorter (2.03 Å) and one longer (2.08 Å) Ni–B bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent La and three B atoms. There are a spread of Ni–B bond distances ranging from 1.99–2.06 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to six Ni and one B atom. The B–B bond length is 1.97 Å. In the second B site, B is bonded in a 6-coordinate geometry to two equivalent La and six Ni atoms. In the third B site, B is bonded in a 6-coordinate geometry to three La, two equivalent Ni, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2(Ni2B)5 by Materials Project

Yb2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded in a 2-coordinate geometry to two equivalent B3- atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Yb–B bond lengths. In the second Yb2+ site, Yb2+ is bonded in a 3-coordinate geometry to three B3- atoms. There are a spread of Yb–B bond distances ranging from 2.71–2.83 Å. There are ten inequivalent Ni+1.10+ sites. In the first Ni+1.10+ site, Ni+1.10+ is bonded in a trigonal non-coplanar geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 1.95–2.04 Å. In the second Ni+1.10+ site, Ni+1.10+ is bonded in a 3-coordinate geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.01–2.11 Å. In the third Ni+1.10+ site, Ni+1.10+ is bonded in a 2-coordinate geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.09 Å. In the fourth Ni+1.10+ site, Ni+1.10+ is bonded in a distorted trigonal non-coplanar geometry to three B3- atoms. There are two shorter (2.02 Å) and one longer (2.05 Å) Ni–B bond lengths. In the fifth Ni+1.10+ site, Ni+1.10+ is bonded in a distorted trigonal non-coplanar geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 1.91–2.17 Å. In the sixth Ni+1.10+ site, Ni+1.10+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.12 Å. In the seventh Ni+1.10+ site, Ni+1.10+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.08 Å. In the eighth Ni+1.10+ site, Ni+1.10+ is bonded in a distorted trigonal non-coplanar geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.00–2.08 Å. In the ninth Ni+1.10+ site, Ni+1.10+ is bonded in a 2-coordinate geometry to three B3- atoms. There are two shorter (2.03 Å) and one longer (2.12 Å) Ni–B bond lengths. In the tenth Ni+1.10+ site, Ni+1.10+ is bonded in a bent 150 degrees geometry to two B3- atoms. There are one shorter (2.00 Å) and one longer (2.19 Å) Ni–B bond lengths. There are five inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to six Ni+1.10+ and one B3- atom. The B–B bond length is 1.71 Å. In the second B3- site, B3- is bonded in a 8-coordinate geometry to one Yb2+, six Ni+1.10+, and one B3- atom. In the third B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Yb2+, six Ni+1.10+, and one B3- atom. The B–B bond length is 1.89 Å. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to seven Ni+1.10+ atoms. In the fifth B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Yb2+, six Ni+1.10+, and one B3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(Ni2B)6 by Materials Project

Gd(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Gd3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Gd–B bond distances ranging from 2.99–3.29 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.18 Å) Ni–B bond lengths. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.98–2.09 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.10 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.13 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Gd3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Gd3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Gd3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Gd3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2(Ni2B)5 by Materials Project

Tm2(Ni2B)5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 2-coordinate geometry to fourteen Ni and five B atoms. There are a spread of Tm–Ni bond distances ranging from 2.77–3.15 Å. There are a spread of Tm–B bond distances ranging from 2.69–3.03 Å. In the second Tm site, Tm is bonded in a 4-coordinate geometry to fifteen Ni and three B atoms. There are a spread of Tm–Ni bond distances ranging from 2.74–3.33 Å. There are a spread of Tm–B bond distances ranging from 2.70–2.84 Å. There are ten inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 1.95–2.04 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to three Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.13 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to two Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.05–2.09 Å. In the fourth Ni site, Ni is bonded in a 3-coordinate geometry to three Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.06 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 1.91–2.18 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to two Tm and four B atoms. There are a spread of Ni–B bond distances ranging from 2.04–2.13 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to three Tm and four B atoms. There are two shorter (2.05 Å) and two longer (2.08 Å) Ni–B bond lengths. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.01–2.07 Å. In the ninth Ni site, Ni is bonded in a 2-coordinate geometry to four Tm and three B atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.12 Å. In the tenth Ni site, Ni is bonded in a 1-coordinate geometry to three equivalent Tm and two B atoms. There are one shorter (1.99 Å) and one longer (2.21 Å) Ni–B bond lengths. There are five inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to two equivalent Tm, six Ni, and one B atom. The B–B bond length is 1.72 Å. In the second B site, B is bonded in a 8-coordinate geometry to one Tm, six Ni, and one B atom. In the third B site, B is bonded in a 9-coordinate geometry to two equivalent Tm, six Ni, and one B atom. The B–B bond length is 1.91 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to one Tm and seven Ni atoms. In the fifth B site, B is bonded in a 9-coordinate geometry to two equivalent Tm, six Ni, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(Ni2B)6 by Materials Project

Y(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Y3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Y–B bond distances ranging from 2.97–3.30 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a 3-coordinate geometry to four B3- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.58 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.08 Å) Ni–B bond lengths. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.98–2.09 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.10 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.10 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are one shorter (2.05 Å) and two longer (2.13 Å) Ni–B bond lengths. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Y3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Y3+ and eight Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Y3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Y3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Ni2B)6 by Materials Project

Pr(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Pr3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Pr–B bond distances ranging from 3.04–3.31 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.19 Å) Ni–B bond lengths. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.07 Å) Ni–B bond lengths. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.00–2.10 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.11 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.11 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted corner and edge-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.03–2.12 Å. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.13 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Pr3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Pr3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Pr3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Pr3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(Ni2B)6 by Materials Project

SrNi12B6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sr2+ is bonded in a hexagonal planar geometry to six equivalent B3- atoms. All Sr–B bond lengths are 3.19 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 corner and edge-sharing NiB4 tetrahedra. There are two shorter (2.04 Å) and two longer (2.11 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 (2.06 Å) and one longer (2.08 Å) Ni–B bond lengths. B3- is bonded in a 7-coordinate geometry to one Sr2+ and seven Ni+1.33+ atoms.

36 MATERIALS SCIENCE↗