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DOE OSTI2020

Materials Data on ScBiO3 by Materials Project

BiScO3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.10–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Sc–O bond distances ranging from 2.08–2.19 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of Sc–O bond distances ranging from 2.09–2.18 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.48 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.53 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the second O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to two Sc3+ and two Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Bi2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sc2O3 by Materials Project

Sc2O3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–O bond distances ranging from 2.05–2.27 Å. In the second Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.38 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share a cornercorner with one OSc6 octahedra, corners with four OSc4 tetrahedra, corners with five equivalent OSc5 trigonal bipyramids, corners with three equivalent OSc4 trigonal pyramids, edges with two equivalent OSc6 octahedra, edges with two equivalent OSc4 tetrahedra, and an edgeedge with one OSc5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. In the second O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 trigonal pyramids that share a cornercorner with one OSc6 octahedra, corners with nine OSc4 tetrahedra, corners with two equivalent OSc5 trigonal bipyramids, corners with two equivalent OSc4 trigonal pyramids, edges with three equivalent OSc5 trigonal bipyramids, and edges with two equivalent OSc4 trigonal pyramids. The corner-sharing octahedral tilt angles are 39°. In the third O2- site, O2- is bonded to five Sc3+ atoms to form distorted OSc5 trigonal bipyramids that share corners with seven OSc4 tetrahedra, corners with two equivalent OSc4 trigonal pyramids, edges with two equivalent OSc6 octahedra, edges with three OSc4 tetrahedra, edges with two equivalent OSc5 trigonal bipyramids, and edges with three equivalent OSc4 trigonal pyramids. In the fourth O2- site, O2- is bonded to six Sc3+ atoms to form OSc6 octahedra that share corners with six OSc4 tetrahedra, corners with two equivalent OSc4 trigonal pyramids, edges with two equivalent OSc6 octahedra, edges with six OSc4 tetrahedra, and edges with four equivalent OSc5 trigonal bipyramids. In the fifth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with two equivalent OSc6 octahedra, corners with four OSc4 tetrahedra, corners with two equivalent OSc5 trigonal bipyramids, corners with six equivalent OSc4 trigonal pyramids, an edgeedge with one OSc6 octahedra, an edgeedge with one OSc4 tetrahedra, and edges with two equivalent OSc5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°.

36 MATERIALS SCIENCE↗
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Materials Data on Ba7Sc6Al2O19 by Materials Project

Ba7Sc6Al2O19 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.69 Å) and six longer (2.98 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, faces with six ScO6 octahedra, and a faceface with one AlO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.23 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to nine O2- atoms. There are three shorter (2.73 Å) and six longer (2.96 Å) Ba–O bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.88 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra, corners with three equivalent AlO4 tetrahedra, and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.12 Å) and three longer (2.15 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are three shorter (2.09 Å) and three longer (2.26 Å) Sc–O bond lengths. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra and faces with three equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 2°. There are three shorter (2.08 Å) and three longer (2.19 Å) Sc–O bond lengths. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent ScO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 18°. There is one shorter (1.74 Å) and three longer (1.77 Å) Al–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Al3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+ and three Sc3+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Sc3+ atoms to form a mixture of distorted corner and face-sharing OBa4Sc2 octahedra. The corner-sharing octahedra tilt angles range from 7–60°. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Sc3+, and one Al3+ atom.

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Materials Data on Sc3RhC4 by Materials Project

Sc3RhC4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight C3- atoms to form ScC8 hexagonal bipyramids that share corners with eight CSc5RhC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. There are four shorter (2.40 Å) and four longer (2.47 Å) Sc–C bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C3- atoms. There are two shorter (2.36 Å) and four longer (2.39 Å) Sc–C bond lengths. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C3- atoms. There are two shorter (2.35 Å) and four longer (2.41 Å) Sc–C bond lengths. Rh3+ is bonded in a square co-planar geometry to four C3- atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Rh–C bond lengths. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded to five Sc3+, one Rh3+, and one C3- atom to form distorted CSc5RhC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen CSc5RhC pentagonal bipyramids, edges with five CSc5RhC pentagonal bipyramids, and faces with three CSc5RhC pentagonal bipyramids. The C–C bond length is 1.44 Å. In the second C3- site, C3- is bonded to five Sc3+, one Rh3+, and one C3- atom to form distorted CSc5RhC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen CSc5RhC pentagonal bipyramids, edges with five CSc5RhC pentagonal bipyramids, and faces with three CSc5RhC pentagonal bipyramids. The C–C bond length is 1.43 Å.

36 MATERIALS SCIENCE↗
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Materials Data on ScB2 by Materials Project

ScB2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc is bonded in a 12-coordinate geometry to twelve equivalent B atoms. All Sc–B bond lengths are 2.54 Å. B is bonded to six equivalent Sc and six equivalent B atoms to form a mixture of face, edge, and corner-sharing BSc6B6 cuboctahedra. All B–B bond lengths are 2.17 Å.

36 MATERIALS SCIENCE↗
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Materials Data on La3ScBi5 by Materials Project

La3ScBi5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. La is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of La–Bi bond distances ranging from 3.33–3.53 Å. Sc is bonded to six equivalent Bi atoms to form face-sharing ScBi6 octahedra. All Sc–Bi bond lengths are 3.05 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to five equivalent La and two equivalent Sc atoms to form a mixture of distorted edge, corner, and face-sharing BiLa5Sc2 pentagonal bipyramids. In the second Bi site, Bi is bonded in a 8-coordinate geometry to six equivalent La and two equivalent Bi atoms. Both Bi–Bi bond lengths are 3.31 Å.

36 MATERIALS SCIENCE↗
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Materials Data on ScBRh3 by Materials Project

ScRh3B is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Rh atoms to form ScRh12 cuboctahedra that share corners with twelve equivalent ScRh12 cuboctahedra, faces with six equivalent ScRh12 cuboctahedra, and faces with eight equivalent BRh6 octahedra. All Sc–Rh bond lengths are 2.92 Å. Rh is bonded to four equivalent Sc and two equivalent B atoms to form a mixture of distorted face, edge, and corner-sharing RhSc4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. Both Rh–B bond lengths are 2.07 Å. B is bonded to six equivalent Rh atoms to form BRh6 octahedra that share corners with six equivalent BRh6 octahedra and faces with eight equivalent ScRh12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on Sc3IrC4 by Materials Project

Sc3IrC4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight C+3.50- atoms to form ScC8 hexagonal bipyramids that share corners with eight CSc5IrC pentagonal bipyramids and faces with two equivalent ScC8 hexagonal bipyramids. There are four shorter (2.41 Å) and four longer (2.47 Å) Sc–C bond lengths. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C+3.50- atoms. There are two shorter (2.34 Å) and four longer (2.41 Å) Sc–C bond lengths. In the third Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six C+3.50- atoms. There are two shorter (2.35 Å) and four longer (2.40 Å) Sc–C bond lengths. Ir5+ is bonded in a square co-planar geometry to four C+3.50- atoms. There are two shorter (2.18 Å) and two longer (2.19 Å) Ir–C bond lengths. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded to five Sc3+, one Ir5+, and one C+3.50- atom to form distorted CSc5IrC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen CSc5IrC pentagonal bipyramids, edges with five CSc5IrC pentagonal bipyramids, and faces with three CSc5IrC pentagonal bipyramids. The C–C bond length is 1.45 Å. In the second C+3.50- site, C+3.50- is bonded to five Sc3+, one Ir5+, and one C+3.50- atom to form distorted CSc5IrC pentagonal bipyramids that share corners with two equivalent ScC8 hexagonal bipyramids, corners with thirteen CSc5IrC pentagonal bipyramids, edges with five CSc5IrC pentagonal bipyramids, and faces with three CSc5IrC pentagonal bipyramids. The C–C bond length is 1.45 Å.

36 MATERIALS SCIENCE↗
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Materials Data on ScBi by Materials Project

ScBi is Halite, Rock Salt structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded to six equivalent Bi atoms to form a mixture of edge and corner-sharing ScBi6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Bi bond lengths are 3.02 Å. Bi is bonded to six equivalent Sc atoms to form a mixture of edge and corner-sharing BiSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
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Materials Data on CsSc3(CuTe3)2 by Materials Project

CsSc3(CuTe3)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to ten Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.93–4.27 Å. There are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six Te2- atoms to form ScTe6 octahedra that share a cornercorner with one ScTe6 octahedra, corners with four CuTe4 tetrahedra, edges with six ScTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Te bond distances ranging from 2.91–3.01 Å. In the second Sc3+ site, Sc3+ is bonded to six Te2- atoms to form ScTe6 octahedra that share a cornercorner with one ScTe6 octahedra, corners with four CuTe4 tetrahedra, edges with six ScTe6 octahedra, and a faceface with one CuTe4 tetrahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Te bond distances ranging from 2.90–3.02 Å. In the third Sc3+ site, Sc3+ is bonded to six Te2- atoms to form ScTe6 octahedra that share corners with two ScTe6 octahedra, corners with four CuTe4 tetrahedra, and edges with six ScTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Sc–Te bond distances ranging from 2.92–2.95 Å. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six ScTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Cu–Te bond distances ranging from 2.61–2.70 Å. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six ScTe6 octahedra, corners with two equivalent CuTe4 tetrahedra, edges with two equivalent CuTe4 tetrahedra, and a faceface with one ScTe6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Cu–Te bond distances ranging from 2.61–2.71 Å. There are six inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Sc3+, and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Sc3+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Sc3+, and three Cu1+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Sc3+ atoms. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Sc3+, and one Cu1+ atom. In the sixth Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Sc3+, and three Cu1+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc2CrC3 by Materials Project

Sc2CrC3 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to seven C4- atoms to form ScC7 pentagonal bipyramids that share corners with three equivalent ScC6 octahedra, corners with four equivalent ScC7 pentagonal bipyramids, corners with six CSc5CrC pentagonal bipyramids, edges with three ScC6 octahedra, edges with two equivalent ScC7 pentagonal bipyramids, edges with six equivalent CrC5 trigonal bipyramids, and faces with two equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Sc–C bond distances ranging from 2.21–2.47 Å. In the second Sc3+ site, Sc3+ is bonded to six C4- atoms to form ScC6 octahedra that share corners with two equivalent CSc4Cr2C pentagonal bipyramids, corners with six equivalent CrC5 trigonal bipyramids, edges with six ScC6 octahedra, edges with four equivalent ScC7 pentagonal bipyramids, and edges with two equivalent CrC5 trigonal bipyramids. There are four shorter (2.34 Å) and two longer (2.67 Å) Sc–C bond lengths. In the third Sc3+ site, Sc3+ is bonded to six C4- atoms to form ScC6 octahedra that share corners with four equivalent CSc4Cr2C pentagonal bipyramids, corners with six equivalent ScC7 pentagonal bipyramids, edges with six ScC6 octahedra, edges with two equivalent ScC7 pentagonal bipyramids, and edges with four equivalent CrC5 trigonal bipyramids. There are two shorter (2.26 Å) and four longer (2.47 Å) Sc–C bond lengths. Cr6+ is bonded to five C4- atoms to form distorted CrC5 trigonal bipyramids that share corners with three equivalent ScC6 octahedra, corners with three CSc5CrC pentagonal bipyramids, corners with four equivalent CrC5 trigonal bipyramids, edges with three ScC6 octahedra, and edges with six equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 12–24°. There are a spread of Cr–C bond distances ranging from 1.97–2.09 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to four Sc3+ and two equivalent Cr6+ atoms to form CSc4Cr2 octahedra that share corners with three equivalent CSc4Cr2 octahedra, corners with four equivalent CSc4Cr2C pentagonal bipyramids, edges with three equivalent CSc4Cr2 octahedra, and edges with eight CSc5CrC pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to four equivalent Sc3+, two equivalent Cr6+, and one C4- atom to form distorted CSc4Cr2C pentagonal bipyramids that share corners with three ScC6 octahedra, corners with four equivalent CSc4Cr2 octahedra, corners with two equivalent ScC7 pentagonal bipyramids, corners with nine CSc4Cr2C pentagonal bipyramids, a cornercorner with one CrC5 trigonal bipyramid, edges with two equivalent CSc4Cr2 octahedra, edges with three CSc5CrC pentagonal bipyramids, and faces with three CSc5CrC pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 45–59°. The C–C bond length is 1.47 Å. In the third C4- site, C4- is bonded to five Sc3+, one Cr6+, and one C4- atom to form distorted CSc5CrC pentagonal bipyramids that share corners with four equivalent ScC7 pentagonal bipyramids, corners with eight CSc5CrC pentagonal bipyramids, corners with two equivalent CrC5 trigonal bipyramids, edges with six equivalent CSc4Cr2 octahedra, edges with four CSc5CrC pentagonal bipyramids, and a faceface with one CSc4Cr2C pentagonal bipyramid.

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Materials Data on ScHgW2 by Materials Project

ScW2Hg is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight equivalent W atoms. All Sc–W bond lengths are 2.87 Å. W is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Hg atoms. All W–Hg bond lengths are 2.87 Å. Hg is bonded in a distorted body-centered cubic geometry to eight equivalent W atoms.

36 MATERIALS SCIENCE↗
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Materials Data on SrScBe by Materials Project

SrBeSc is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to four equivalent Be and four equivalent Sc atoms. All Sr–Be bond lengths are 3.01 Å. All Sr–Sc bond lengths are 3.01 Å. Be is bonded to four equivalent Sr atoms to form BeSr4 tetrahedra that share corners with four equivalent ScSr4 tetrahedra, corners with twelve equivalent BeSr4 tetrahedra, and edges with six equivalent ScSr4 tetrahedra. Sc is bonded to four equivalent Sr atoms to form ScSr4 tetrahedra that share corners with four equivalent BeSr4 tetrahedra, corners with twelve equivalent ScSr4 tetrahedra, and edges with six equivalent BeSr4 tetrahedra.

36 MATERIALS SCIENCE↗
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Materials Data on ScRh3 by Materials Project

ScRh3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Rh atoms to form a mixture of face and corner-sharing ScRh12 cuboctahedra. All Sc–Rh bond lengths are 2.79 Å. Rh is bonded in a distorted square co-planar geometry to four equivalent Sc atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc2(Ni7B2)3 by Materials Project

Sc2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. All Sc–Ni bond lengths are 2.49 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a cuboctahedral geometry to twelve equivalent Ni atoms. All Ni–Ni bond lengths are 2.52 Å. In the second Ni site, Ni is bonded to one Sc and three equivalent B atoms to form a mixture of edge and corner-sharing NiScB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent B atoms. Both Ni–B bond lengths are 2.08 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Sc2Cu3H36(NF)12 by Materials Project

ScH2F6ScCu2H10(N2F3)2Cu(NH)2(NH2)4(NH)2(H2)6 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two ammonia molecules; four ammonia molecules; one copper;azanide molecule; six hydrogen molecules; one ScH2F6 cluster; and one ScCu2H10(N2F3)2 sheet oriented in the (0, 1, 0) direction. In the ScH2F6 cluster, Sc3+ is bonded in a square co-planar geometry to four F1- atoms. There is two shorter (1.95 Å) and two longer (2.01 Å) Sc–F bond length. H1+ is bonded in a bent 150 degrees geometry to two F1- atoms. There is one shorter (1.01 Å) and one longer (1.43 Å) H–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in an L-shaped geometry to one Sc3+ and one H1+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sc3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one H1+ atom. In the ScCu2H10(N2F3)2 sheet, Sc3+ is bonded in a distorted square co-planar geometry to two equivalent N3- and two equivalent F1- atoms. Both Sc–N bond lengths are 2.18 Å. Both Sc–F bond lengths are 1.93 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to two equivalent H1+ and two equivalent F1- atoms. Both Cu–H bond lengths are 1.53 Å. Both Cu–F bond lengths are 1.80 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted linear geometry to two equivalent N3- and two equivalent H1+ atoms. Both Cu–N bond lengths are 1.79 Å. Both Cu–H bond lengths are 2.12 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to one Cu2+ and one H1+ atom. The N–H bond length is 1.02 Å. In the second N3- site, N3- is bonded in a distorted water-like geometry to one Sc3+ and two H1+ atoms. There is one shorter (1.04 Å) and one longer (1.06 Å) N–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two F1- atoms. There is one shorter (0.98 Å) and one longer (1.62 Å) H–F bond length. In the second H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to one N3- and one F1- atom. The H–F bond length is 1.54 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Cu2+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Cu2+ and one N3- atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 120 degrees geometry to one Cu2+ and one H1+ atom. In the second F1- site, F1- is bonded in a water-like geometry to one Sc3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one H1+ atom.

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Materials Data on ScGa3 by Materials Project

ScGa3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sc is bonded to twelve equivalent Ga atoms to form ScGa12 cuboctahedra that share corners with twelve equivalent ScGa12 cuboctahedra, edges with twenty-four equivalent GaSc4Ga8 cuboctahedra, faces with six equivalent ScGa12 cuboctahedra, and faces with twelve equivalent GaSc4Ga8 cuboctahedra. All Sc–Ga bond lengths are 2.91 Å. Ga is bonded to four equivalent Sc and eight equivalent Ga atoms to form distorted GaSc4Ga8 cuboctahedra that share corners with twelve equivalent GaSc4Ga8 cuboctahedra, edges with eight equivalent ScGa12 cuboctahedra, edges with sixteen equivalent GaSc4Ga8 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with fourteen equivalent GaSc4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YScO2 by Materials Project

YScO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y is bonded to six equivalent O atoms to form distorted edge-sharing YO6 octahedra. All Y–O bond lengths are 2.32 Å. Sc is bonded in a linear geometry to two equivalent O atoms. Both Sc–O bond lengths are 2.02 Å. O is bonded to three equivalent Y and one Sc atom to form a mixture of edge and corner-sharing OY3Sc tetrahedra.

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