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DOE OSTI2020

Materials Data on Ba5Sc6O14 by Materials Project

Ba5Sc6O14 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.06 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.63–2.95 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.98 Å. There are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Sc–O bond lengths. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.04 Å. In the third Sc3+ site, Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.95–2.02 Å. In the fourth Sc3+ site, Sc3+ is bonded to four O2- atoms to form corner-sharing ScO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.96–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ba2+ and one Sc3+ atom to form distorted OBa3Sc tetrahedra that share a cornercorner with one OBa2Sc2 tetrahedra, corners with four OBa2Sc2 trigonal pyramids, and edges with two equivalent OBa3Sc tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Sc3+ atom. In the third O2- site, O2- is bonded to two Ba2+ and two Sc3+ atoms to form distorted OBa2Sc2 trigonal pyramids that share corners with three OBa3Sc tetrahedra, corners with four OBa2Sc2 trigonal pyramids, and an edgeedge with one OBa2Sc2 tetrahedra. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sc3+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+ and two Sc3+ atoms to form distorted OBa2Sc2 trigonal pyramids that share corners with three OBa3Sc tetrahedra, corners with three equivalent OBa2Sc2 trigonal pyramids, and an edgeedge with one OBa3Sc tetrahedra. In the sixth O2- site, O2- is bonded to three Ba2+ and one Sc3+ atom to form distorted OBa3Sc tetrahedra that share corners with two OBa3Sc tetrahedra, corners with three OBa2Sc2 trigonal pyramids, an edgeedge with one OBa3Sc tetrahedra, and an edgeedge with one OBa2Sc2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Sc3+ atoms. In the eighth O2- site, O2- is bonded to two equivalent Ba2+ and two Sc3+ atoms to form distorted OBa2Sc2 tetrahedra that share corners with three OBa3Sc tetrahedra, corners with two equivalent OBa2Sc2 trigonal pyramids, and edges with two equivalent OBa2Sc2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Sc2Fe3(SiO3)10 by Materials Project

Li5Sc2Fe3(SiO3)10 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.65 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.61 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.60 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.61 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.64 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.60 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.65 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.64 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.65 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.62 Å. There are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.23 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.23 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.22 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.24 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.22 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.22 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.22 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.22 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.21 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.19 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–61°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two FeO6 octahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–61°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiScFeSi trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiScFeSi trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiScFeSi trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sc3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded to one Li1+, one Sc3+, one Fe3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLiScFeSi trigonal pyramids. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2O3 by Materials Project

Sc2O3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent ScO6 octahedra, corners with three equivalent ScO4 tetrahedra, and edges with seven ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There are a spread of Sc–O bond distances ranging from 2.04–2.17 Å. In the second Sc3+ site, Sc3+ is bonded to four O2- atoms to form ScO4 tetrahedra that share corners with eight ScO6 octahedra and corners with two equivalent ScO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Sc–O bond distances ranging from 1.97–2.02 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with four equivalent ScO6 octahedra, corners with four equivalent ScO4 tetrahedra, and edges with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of Sc–O bond distances ranging from 2.02–2.47 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 octahedra that share corners with six ScO6 octahedra, a cornercorner with one ScO4 tetrahedra, and edges with five ScO6 octahedra. The corner-sharing octahedra tilt angles range from 11–57°. There are a spread of Sc–O bond distances ranging from 2.03–2.45 Å. There are six 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 OSc5 square pyramid, corners with two equivalent OSc4 tetrahedra, edges with two equivalent OSc5 square pyramids, and an edgeedge with one OSc4 tetrahedra. In the second O2- site, O2- is bonded to five Sc3+ atoms to form OSc5 square pyramids that share corners with two OSc4 tetrahedra, edges with two equivalent OSc5 square pyramids, and edges with four OSc4 tetrahedra. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Sc3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Sc3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Sc3+ atoms. In the sixth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share a cornercorner with one OSc5 square pyramid, corners with four OSc4 tetrahedra, edges with two equivalent OSc5 square pyramids, and an edgeedge with one OSc4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCu3 by Materials Project

ScCu3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Cu atoms to form ScCu12 cuboctahedra that share corners with four equivalent ScCu12 cuboctahedra, corners with twenty-four CuSc4Cu4 cuboctahedra, edges with eight equivalent ScCu12 cuboctahedra, edges with eight equivalent CuSc4Cu4 cuboctahedra, faces with four equivalent ScCu12 cuboctahedra, and faces with six equivalent CuSc4Cu8 cuboctahedra. There are eight shorter (2.68 Å) and four longer (2.79 Å) Sc–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Sc and four equivalent Cu atoms to form distorted CuSc4Cu4 cuboctahedra that share corners with eight equivalent ScCu12 cuboctahedra, corners with sixteen CuSc4Cu4 cuboctahedra, edges with four equivalent ScCu12 cuboctahedra, edges with sixteen CuSc4Cu4 cuboctahedra, and faces with six equivalent CuSc4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.68 Å. In the second Cu site, Cu is bonded to four equivalent Sc and eight equivalent Cu atoms to form CuSc4Cu8 cuboctahedra that share corners with eight equivalent ScCu12 cuboctahedra, corners with twenty CuSc4Cu4 cuboctahedra, edges with sixteen CuSc4Cu4 cuboctahedra, faces with four equivalent CuSc4Cu8 cuboctahedra, and faces with six equivalent ScCu12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScCu3 by Materials Project

ScCu3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to fourteen Cu atoms. There are eight shorter (2.64 Å) and six longer (3.05 Å) Sc–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to six equivalent Sc and eight equivalent Cu atoms. All Cu–Cu bond lengths are 2.64 Å. In the second Cu site, Cu is bonded to four equivalent Sc and four equivalent Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuSc4Cu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScZn3 by Materials Project

ScZn3 is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc is bonded in a distorted body-centered cubic geometry to fourteen Zn atoms. There are eight shorter (2.77 Å) and six longer (3.19 Å) Sc–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a distorted body-centered cubic geometry to four equivalent Sc and four equivalent Zn atoms. All Zn–Zn bond lengths are 2.77 Å. In the second Zn site, Zn is bonded in a 8-coordinate geometry to six equivalent Sc and eight equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScBi3 by Materials Project

ScBi3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Bi atoms to form ScBi12 cuboctahedra that share corners with four equivalent ScBi12 cuboctahedra, edges with eight equivalent ScBi12 cuboctahedra, edges with sixteen equivalent BiSc4Bi8 cuboctahedra, faces with four equivalent ScBi12 cuboctahedra, and faces with eight equivalent BiSc4Bi8 cuboctahedra. There are four shorter (3.27 Å) and eight longer (3.56 Å) Sc–Bi bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded to four equivalent Sc and eight Bi atoms to form distorted BiSc4Bi8 cuboctahedra that share corners with twelve equivalent BiSc4Bi8 cuboctahedra, edges with eight equivalent ScBi12 cuboctahedra, edges with eight equivalent BiSc4Bi8 cuboctahedra, faces with four equivalent ScBi12 cuboctahedra, and faces with ten equivalent BiSc4Bi8 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.56 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a square co-planar geometry to four equivalent Sc and eight equivalent Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSn3 by Materials Project

ScSn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Sn atoms to form ScSn12 cuboctahedra that share corners with four equivalent ScSn12 cuboctahedra, edges with eight equivalent ScSn12 cuboctahedra, edges with sixteen equivalent SnSc4Sn8 cuboctahedra, faces with four equivalent ScSn12 cuboctahedra, and faces with eight equivalent SnSc4Sn8 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.36 Å) Sc–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Sc and eight Sn atoms to form distorted SnSc4Sn8 cuboctahedra that share corners with twelve equivalent SnSc4Sn8 cuboctahedra, edges with eight equivalent ScSn12 cuboctahedra, edges with eight equivalent SnSc4Sn8 cuboctahedra, faces with four equivalent ScSn12 cuboctahedra, and faces with ten equivalent SnSc4Sn8 cuboctahedra. There are four shorter (3.14 Å) and four longer (3.36 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a square co-planar geometry to four equivalent Sc and eight equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScAl3 by Materials Project

Al3Sc is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Al atoms to form ScAl12 cuboctahedra that share corners with four equivalent ScAl12 cuboctahedra, edges with eight equivalent ScAl12 cuboctahedra, edges with sixteen equivalent AlSc4Al8 cuboctahedra, faces with four equivalent ScAl12 cuboctahedra, and faces with eight equivalent AlSc4Al8 cuboctahedra. There are four shorter (2.85 Å) and eight longer (2.99 Å) Sc–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Sc and eight Al atoms to form AlSc4Al8 cuboctahedra that share corners with twelve equivalent AlSc4Al8 cuboctahedra, edges with eight equivalent ScAl12 cuboctahedra, edges with eight equivalent AlSc4Al8 cuboctahedra, faces with four equivalent ScAl12 cuboctahedra, and faces with ten equivalent AlSc4Al8 cuboctahedra. There are four shorter (2.85 Å) and four longer (2.99 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a distorted square co-planar geometry to four equivalent Sc and eight equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4Co3Sb4 by Materials Project

Sc4Co3Sb4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to six Sb3- atoms to form distorted ScSb6 octahedra that share corners with six CoSb4 tetrahedra, edges with six ScSb6 octahedra, edges with three CoSb4 tetrahedra, and faces with two equivalent CoSb4 tetrahedra. There are a spread of Sc–Sb bond distances ranging from 2.98–3.12 Å. In the second Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sc–Sb bond distances ranging from 2.97–3.23 Å. In the third Sc2+ site, Sc2+ is bonded to six Sb3- atoms to form ScSb6 octahedra that share corners with nine CoSb4 tetrahedra, edges with six ScSb6 octahedra, edges with three CoSb4 tetrahedra, and a faceface with one CoSb4 tetrahedra. There are a spread of Sc–Sb bond distances ranging from 2.96–3.09 Å. In the fourth Sc2+ site, Sc2+ is bonded in a 6-coordinate geometry to six Sb3- atoms. There are a spread of Sc–Sb bond distances ranging from 2.93–3.20 Å. There are three inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with six ScSb6 octahedra, corners with six CoSb4 tetrahedra, edges with three ScSb6 octahedra, and edges with two equivalent CoSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are a spread of Co–Sb bond distances ranging from 2.54–2.63 Å. In the second Co+1.33+ site, Co+1.33+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with three equivalent ScSb6 octahedra, corners with eight CoSb4 tetrahedra, and faces with three ScSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Co–Sb bond distances ranging from 2.51–2.58 Å. In the third Co+1.33+ site, Co+1.33+ is bonded to four Sb3- atoms to form CoSb4 tetrahedra that share corners with six ScSb6 octahedra, corners with four CoSb4 tetrahedra, edges with three ScSb6 octahedra, and edges with two equivalent CoSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–57°. There are a spread of Co–Sb bond distances ranging from 2.55–2.66 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Sc2+ and three Co+1.33+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to six Sc2+ and three Co+1.33+ atoms. In the third Sb3- site, Sb3- is bonded in a 10-coordinate geometry to six Sc2+ and four Co+1.33+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 8-coordinate geometry to six Sc2+ and two Co+1.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Sc(C2O7)2 by Materials Project

Na5Sc(C2O7)2 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a tetrahedral geometry to four equivalent O atoms. All Na–O bond lengths are 2.34 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. Sc is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.21 Å) and four longer (2.26 Å) Sc–O bond lengths. C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Na and one C atom. In the second O site, O is bonded in a water-like geometry to two equivalent Na atoms. In the third O site, O is bonded to two equivalent Na, one Sc, and one C atom to form distorted corner-sharing ONa2ScC tetrahedra. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sc, and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfScSi2 by Materials Project

ScHfSi2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Sc–Si bond distances ranging from 2.71–2.93 Å. Hf is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Hf–Si bond distances ranging from 2.73–2.91 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sc, three equivalent Hf, and two equivalent Si atoms. Both Si–Si bond lengths are 2.46 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Sc, four equivalent Hf, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScPb3 by Materials Project

ScPb3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc is bonded to twelve Pb atoms to form a mixture of face, edge, and corner-sharing ScPb12 cuboctahedra. There are four shorter (3.21 Å) and eight longer (3.57 Å) Sc–Pb bond lengths. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 12-coordinate geometry to four equivalent Sc and four equivalent Pb atoms. All Pb–Pb bond lengths are 3.21 Å. In the second Pb site, Pb is bonded in a square co-planar geometry to four equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScUS2 by Materials Project

UScS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. U is bonded to six S atoms to form US6 octahedra that share corners with six equivalent US6 octahedra, edges with four equivalent US6 octahedra, and edges with eight equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.67 Å) U–S bond lengths. Sc is bonded to six S atoms to form ScS6 octahedra that share corners with six equivalent ScS6 octahedra, edges with four equivalent ScS6 octahedra, and edges with eight equivalent US6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.66 Å) and four longer (2.67 Å) Sc–S bond lengths. There are two inequivalent S sites. In the first S site, S is bonded to two equivalent U and four equivalent Sc atoms to form a mixture of edge and corner-sharing SSc4U2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S site, S is bonded to four equivalent U and two equivalent Sc atoms to form SSc2U4 octahedra that share corners with six equivalent SSc2U4 octahedra and edges with twelve SSc4U2 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScAlAu by Materials Project

ScAuAl crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Sc is bonded in a 5-coordinate geometry to five Au atoms. There are a spread of Sc–Au bond distances ranging from 2.87–2.93 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Al atoms. All Au–Al bond lengths are 2.65 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Al atoms. All Au–Al bond lengths are 2.72 Å. Al is bonded in a 4-coordinate geometry to four Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScFe3O8 by Materials Project

ScFe3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are two shorter (2.11 Å) and four longer (2.12 Å) Sc–O bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three equivalent ScO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Fe–O bond distances ranging from 1.77–1.87 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six equivalent FeO4 tetrahedra and edges with two equivalent ScO6 octahedra. There is two shorter (1.97 Å) and four longer (2.02 Å) Fe–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Sc and one Fe atom. In the third O site, O is bonded in a trigonal planar geometry to one Sc and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeScPd6 by Materials Project

CeScPd6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve Pd atoms to form CePd12 cuboctahedra that share corners with four equivalent CePd12 cuboctahedra, corners with eight equivalent ScPd12 cuboctahedra, edges with eight equivalent PdSc4Pd8 cuboctahedra, faces with two equivalent ScPd12 cuboctahedra, and faces with four equivalent CePd12 cuboctahedra. There are four shorter (2.89 Å) and eight longer (2.92 Å) Ce–Pd bond lengths. Sc is bonded to twelve Pd atoms to form ScPd12 cuboctahedra that share corners with four equivalent ScPd12 cuboctahedra, corners with eight equivalent CePd12 cuboctahedra, faces with two equivalent CePd12 cuboctahedra, faces with four equivalent ScPd12 cuboctahedra, and faces with four equivalent PdSc4Pd8 cuboctahedra. There are eight shorter (2.85 Å) and four longer (2.89 Å) Sc–Pd bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Pd site, Pd is bonded to four equivalent Sc and eight equivalent Pd atoms to form distorted PdSc4Pd8 cuboctahedra that share corners with four equivalent PdSc4Pd8 cuboctahedra, edges with eight equivalent CePd12 cuboctahedra, faces with four equivalent ScPd12 cuboctahedra, and faces with four equivalent PdSc4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. In the third Pd site, Pd is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ce, two equivalent Sc, and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScO2 by Materials Project

ScO2 is Marcasite structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Sc is bonded to six O atoms to form a mixture of edge and corner-sharing ScO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Sc–O bond distances ranging from 2.11–2.15 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to three equivalent Sc atoms. In the second O site, O is bonded in a trigonal planar geometry to three equivalent Sc atoms.

36 MATERIALS SCIENCE↗