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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Y3Ni13B2 by Materials Project

Y3Ni13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Y–Ni bond distances ranging from 2.85–3.25 Å. In the second Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Y–Ni bond lengths are 2.86 Å. All Y–B bond lengths are 2.85 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to four Y, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.46 Å. Both Ni–B bond lengths are 2.03 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Y and six Ni atoms. All Ni–Ni bond lengths are 2.43 Å. In the third Ni site, Ni is bonded to four equivalent Y and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiY4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å. B is bonded in a 6-coordinate geometry to three equivalent Y and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNi4B by Materials Project

YNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Y–Ni bond lengths are 2.88 Å. All Y–B bond lengths are 2.87 Å. In the second Y site, Y is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Y–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 Y 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 Y, 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 Y and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3Ni19B10 by Materials Project

YY2Ni19B10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of two yttrium molecules and one Y2Ni19B10 framework. In the Y2Ni19B10 framework, Y3+ is bonded in a 6-coordinate geometry to six B3- atoms. There are a spread of Y–B bond distances ranging from 2.78–2.91 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 (2.04 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 (2.11 Å) and two longer (2.30 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, face, and corner-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, face, and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.08–2.15 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 Y3+, six Ni+1.11+, and one B3- atom. The B–B bond length is 2.01 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to one Y3+, 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 Y3+ and eight Ni+1.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4NiB13 by Materials Project

Y4NiB13 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to fifteen B+1.15- atoms. There are a spread of Y–B bond distances ranging from 2.57–2.91 Å. Ni3+ is bonded in a 8-coordinate geometry to eight equivalent B+1.15- atoms. All Ni–B bond lengths are 2.19 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 Y3+ and eight equivalent B+1.15- atoms. All B–B bond lengths are 2.12 Å. In the second B+1.15- site, B+1.15- is bonded in a 3-coordinate geometry to six equivalent Y3+ and three B+1.15- atoms. There is two shorter (1.79 Å) and one longer (1.93 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 Y3+, one Ni3+, and four B+1.15- atoms. Both B–B bond lengths are 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y(NiB)2 by Materials Project

Y(NiB)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. There are a spread of Y–B bond distances ranging from 2.70–2.90 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 2.02–2.07 Å. B3- is bonded in a 8-coordinate geometry to three equivalent Y3+, 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 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↗