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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on GdNiB4 by Materials Project

GdNiB4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 4-coordinate geometry to sixteen B+1.50- atoms. There are a spread of Gd–B bond distances ranging from 2.80–2.88 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to sixteen B+1.50- atoms. There are eight shorter (2.81 Å) and eight longer (2.86 Å) Gd–B bond lengths. Ni3+ is bonded in a 6-coordinate geometry to six B+1.50- atoms. There are two shorter (2.09 Å) and four longer (2.20 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 Gd3+, one Ni3+, and four B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.69–1.76 Å. In the second B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Gd3+, two equivalent Ni3+, and three B+1.50- atoms. The B–B bond length is 1.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Ni19B10 by Materials Project

GdGd2Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two gadolinium molecules and one Gd2Ni19B10 framework. In the Gd2Ni19B10 framework, Gd3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Gd–B bond distances ranging from 2.78–2.92 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 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 2.08–2.15 Å. In the third 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 2.06–2.16 Å. 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 (2.11 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 2.12–2.34 Å. In the sixth Ni+1.11+ site, Ni+1.11+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.04 Å) and two longer (2.12 Å) Ni–B bond lengths. In the seventh 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 (2.09 Å) and two longer (2.28 Å) Ni–B bond lengths. There are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to one Gd3+, seven Ni+1.11+, and one B3- atom. The B–B bond length is 1.79 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to two equivalent Gd3+, six Ni+1.11+, and one B3- atom. The B–B bond length is 2.03 Å. In the third B3- site, B3- is bonded in a 9-coordinate geometry to one Gd3+ and eight Ni+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd4NiB13 by Materials Project

Gd4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Gd3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Gd–B bond distances ranging from 2.58–2.91 Å. Ni3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.20 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 Gd3+ 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 Gd3+ and three B+1.15- atoms. There is two shorter (1.79 Å) and one longer (1.94 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 Gd3+, one Ni3+, and four B+1.15- atoms. Both B–B bond lengths are 1.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdNi4B by Materials Project

GdNi4B crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. There are four shorter (2.89 Å) and two longer (2.90 Å) Gd–Ni bond lengths. In the second Gd site, Gd is bonded in a 12-coordinate geometry to twelve Ni and six equivalent B atoms. There are eight shorter (2.89 Å) and four longer (2.90 Å) Gd–Ni bond lengths. There are two shorter (2.88 Å) and four longer (2.90 Å) Gd–B bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Gd and nine Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.49–2.90 Å. In the second Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Gd, two equivalent Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.05 Å. In the third Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Gd, 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 Gd and six Ni atoms.

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↗