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All sourcesNASA NTRSDOE OSTI
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 TbNi4B by Materials Project

TbNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Tb–Ni bond lengths are 2.88 Å. All Tb–B bond lengths are 2.87 Å. In the second Tb site, Tb is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Tb–Ni bond lengths are 2.87 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and nine Ni atoms. There are six shorter (2.49 Å) and three longer (2.87 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Tb, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb(NiB)2 by Materials Project

Tb(NiB)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Tb–B bond distances ranging from 2.71–2.88 Å. Ni+1.50+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are a spread of Ni–B bond distances ranging from 2.03–2.07 Å. B3- is bonded in a 8-coordinate geometry to three equivalent Tb3+, four equivalent Ni+1.50+, and one B3- atom. The B–B bond length is 1.75 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ni13B2 by Materials Project

Tb3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Tb–Ni bond lengths are 2.87 Å. All Tb–B bond lengths are 2.85 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Tb–Ni bond distances ranging from 2.85–3.26 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Tb and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiTb4Ni8 cuboctahedra. There are four shorter (2.44 Å) and four longer (2.47 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Tb and six Ni atoms. All Ni–Ni bond lengths are 2.48 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to four Tb, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.04 Å. B is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNiB4 by Materials Project

TbNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Tb–B bond distances ranging from 2.78–2.88 Å. In the second Tb4+ site, Tb4+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.80 Å) and eight longer (2.85 Å) Tb–B bond lengths. Ni2+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.08 Å) and four longer (2.19 Å) Ni–B bond lengths. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Tb4+, one Ni2+, and four B+1.50- atoms. There is one shorter (1.69 Å) and three longer (1.75 Å) B–B bond length. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Tb4+, two equivalent Ni2+, and three B+1.50- atoms. The B–B bond length is 1.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb4NiB13 by Materials Project

Tb4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Tb+3.25+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Tb–B bond distances ranging from 2.58–2.91 Å. Ni2+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.19 Å. There are three inequivalent B+1.15- sites. In the first B+1.15- site, B+1.15- is bonded in a cuboctahedral geometry to four equivalent Tb+3.25+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.13 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Tb+3.25+ and three B+1.15- atoms. There is two shorter (1.79 Å) and one longer (1.95 Å) B–B bond length. In the third B+1.15- site, B+1.15- is bonded in a 9-coordinate geometry to four equivalent Tb+3.25+, one Ni2+, and four B+1.15- atoms. Both B–B bond lengths are 1.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb3Ni19B10 by Materials Project

TbTb2Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two terbium molecules and one Tb2Ni19B10 framework. In the Tb2Ni19B10 framework, Tb3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Tb–B bond distances ranging from 2.79–2.92 Å. There are seven inequivalent Ni+1.11+ sites. In the first Ni+1.11+ site, Ni+1.11+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.26 Å. In the second Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.05 Å) and two longer (2.13 Å) Ni–B bond lengths. In the third Ni+1.11+ site, Ni+1.11+ is bonded in a distorted rectangular see-saw-like geometry to four B3- atoms. There are two shorter (2.10 Å) and two longer (2.31 Å) Ni–B bond lengths. In the fourth Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.03 Å) and two longer (2.12 Å) Ni–B bond lengths. In the fifth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of distorted edge, corner, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.14–2.33 Å. In the sixth Ni+1.11+ site, Ni+1.11+ is bonded to four B3- atoms to form a mixture of edge, corner, and face-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.08–2.16 Å. In the seventh Ni+1.11+ site, Ni+1.11+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.07–2.17 Å. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Tb3+, six Ni+1.11+, and one B3- atom. The B–B bond length is 2.02 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Tb3+, seven Ni+1.11+, and one B3- atom. The B–B bond length is 1.81 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to one Tb3+ and eight Ni+1.11+ atoms.

36 MATERIALS SCIENCE↗