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DOE OSTI2020

Materials Data on ThSc by Materials Project

ThSc crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Th sites. In the first Th site, Th is bonded to six equivalent Th and six Sc atoms to form ThTh6Sc6 cuboctahedra that share corners with twelve ThTh6Sc6 cuboctahedra, edges with twelve ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ThTh6Sc6 cuboctahedra, and faces with twelve ScTh6Sc6 cuboctahedra. All Th–Th bond lengths are 3.46 Å. All Th–Sc bond lengths are 3.39 Å. In the second Th site, Th is bonded to ten equivalent Th and six Sc atoms to form ThTh10Sc6 cuboctahedra that share corners with ten ScTh6Sc6 cuboctahedra, corners with twelve ThTh6Sc6 cuboctahedra, edges with eight ScTh6Sc6 cuboctahedra, edges with sixteen ThTh6Sc6 cuboctahedra, faces with sixteen equivalent ThTh10Sc6 cuboctahedra, and faces with eighteen ScTh6Sc6 cuboctahedra. There are a spread of Th–Th bond distances ranging from 3.46–6.92 Å. All Th–Sc bond lengths are 3.39 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded to six equivalent Th and six equivalent Sc atoms to form ScTh6Sc6 cuboctahedra that share corners with twelve ScTh6Sc6 cuboctahedra, edges with twelve equivalent ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ScTh6Sc6 cuboctahedra, and faces with twelve equivalent ThTh6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.46 Å. In the second Sc site, Sc is bonded to six Th and six equivalent Sc atoms to form ScTh6Sc6 cuboctahedra that share corners with five equivalent ThTh10Sc6 cuboctahedra, corners with twelve ScTh6Sc6 cuboctahedra, edges with ten ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ScTh6Sc6 cuboctahedra, and faces with fifteen ThTh6Sc6 cuboctahedra. All Sc–Th bond lengths are 3.39 Å. All Sc–Sc bond lengths are 3.46 Å. In the third Sc site, Sc is bonded to six Th and six equivalent Sc atoms to form ScTh6Sc6 cuboctahedra that share corners with five equivalent ThTh10Sc6 cuboctahedra, corners with twelve ScTh6Sc6 cuboctahedra, edges with ten ThTh6Sc6 cuboctahedra, edges with twelve ScTh6Sc6 cuboctahedra, faces with six equivalent ScTh6Sc6 cuboctahedra, and faces with fifteen ThTh6Sc6 cuboctahedra. All Sc–Sc bond lengths are 3.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3Sc4O12 by Materials Project

Sc4Zr3O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.08–2.16 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 2.09–2.70 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 2.08–2.65 Å. In the fourth 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 2.07–2.67 Å. In the fifth 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 2.08–2.58 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. In the seventh 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 2.07–2.68 Å. In the eighth 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 2.09–2.70 Å. In the ninth 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 2.08–2.58 Å. In the tenth 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 2.10–2.63 Å. In the eleventh 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 2.07–2.67 Å. In the twelfth 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 2.08–2.65 Å. In the thirteenth Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the fourteenth 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 2.10–2.64 Å. In the fifteenth 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 2.08–2.71 Å. In the sixteenth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.24 Å. In the seventeenth 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 2.11–2.66 Å. In the eighteenth 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 2.09–2.71 Å. In the nineteenth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one ZrO7 pentagonal bipyramid and an edgeedge with one ZrO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the twentieth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.22 Å. There are fifteen inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.44 Å. In the second Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Zr–O bond distances ranging from 2.08–2.39 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.53 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.45 Å. In the fifth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form distorted ZrO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Zr–O bond distances ranging from 2.08–2.40 Å. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.42 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.45 Å. In the eighth Zr4+ site, Zr4+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing ZrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Zr–O bond distances ranging from 2.06–2.40 Å. In the ninth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.42 Å. In the tenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.45 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.45 Å. In the twelfth Zr4+ site, Zr4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.13 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.41 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.53 Å. In the fifteenth Zr4+ site, Zr4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing ZrO6 octahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.14 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with ten OZrSc3 tetrahedra and edges with three OZr3Sc tetrahedra. In the fourth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with seven OZr2Sc2 tetrahedra and edges with three OZrSc3 tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the sixth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with ten OZr2Sc2 tetrahedra and edges with three OZr3Sc tetrahedra. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the eighth O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr3Sc tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Zr4+ atoms. In the tenth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with seven OZrSc3 tetrahedra and edges with three OZr2Sc2 tetrahedra. In the eleventh O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the thirteenth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with eight OZrSc3 tetrahedra and edges with four OZr2Sc2 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr3Sc tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and three Zr4+ atoms. In the sixteenth O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form distorted OZr3Sc tetrahedra that share corners with ten OZr2Sc2 tetrahedra and edges with four OZr3Sc tetrahedra. In the seventeenth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with six OZrSc3 tetrahedra and edges with three OZr2Sc2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with nine OZrSc3 tetrahedra and edges with four OZr2Sc2 tetrahedra. In the nineteenth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the twentieth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with eight OZr3Sc tetrahedra and edges with two OZrSc3 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr2Sc2 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr3Sc tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Zr4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Zr4+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form distorted OZr3Sc tetrahedra that share corners with ten OZr2Sc2 tetrahedra and edges with four OZrSc3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with eleven OZrSc3 tetrahedra and edges with four OZr3Sc tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with nine OZr3Sc tetrahedra and edges with four OZr2Sc2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with ten OZr2Sc2 tetrahedra and edges with four OZrSc3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with eight OZrSc3 tetrahedra and edges with four OZr3Sc tetrahedra. In the thirtieth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form a mixture of distorted edge and corner-sharing OZrSc3 tetrahedra. In the thirty-first O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with six OZrSc3 tetrahedra and edges with four OZr2Sc2 tetrahedra. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Zr4+ atom. In the thirty-third O2- site, O2- is bonded to one Sc3+ and three Zr4+ atoms to form distorted OZr3Sc tetrahedra that share corners with ten OZr2Sc2 tetrahedra and edges with four OZrSc3 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to two Sc3+ and two Zr4+ atoms to form distorted OZr2Sc2 tetrahedra that share corners with eleven OZr2Sc2 tetrahedra and edges with four OZrSc3 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to three Sc3+ and one Zr4+ atom to form distorted OZrSc3 tetrahedra that share corners with seven OZr2Sc2 tetrahedra and edges with four OZr3Sc tetrahedra. In the thirty-sixth O2- site, O2- is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Sc4O12 by Materials Project

Hf3Sc4O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sc3+ sites. In the first 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 2.10–2.55 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.14 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 2.07–2.57 Å. In the fourth 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 2.09–2.55 Å. In the fifth Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.14 Å. In the sixth 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 2.08–2.60 Å. In the seventh 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 2.06–2.59 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.21 Å. In the ninth 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 2.07–2.59 Å. In the tenth 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 2.05–2.59 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.22 Å. In the twelfth 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 2.07–2.55 Å. In the thirteenth 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 2.07–2.65 Å. In the fourteenth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one HfO7 pentagonal bipyramid and an edgeedge with one HfO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.09–2.12 Å. In the fifteenth 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 2.07–2.59 Å. In the sixteenth 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 2.08–2.63 Å. In the seventeenth 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 2.11–2.64 Å. In the eighteenth 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 2.09–2.58 Å. In the nineteenth 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 2.10–2.67 Å. In the twentieth 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 2.09–2.55 Å. There are fifteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.03–2.12 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.40 Å. In the third Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.03–2.13 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.41 Å. In the fifth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.47 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.39 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.51 Å. In the eighth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.42 Å. In the ninth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.46 Å. In the tenth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.53 Å. In the eleventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.48 Å. In the twelfth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.54 Å. In the thirteenth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.47 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Hf–O bond distances ranging from 2.06–2.33 Å. In the fifteenth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.50 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with eight OHfSc3 tetrahedra and edges with three OHf3Sc tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHfSc3 tetrahedra and edges with three OHf3Sc tetrahedra. In the fifth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with eight OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eighth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHfSc3 tetrahedra and edges with three OHf3Sc tetrahedra. In the ninth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHf3Sc tetrahedra and edges with four OHfSc3 tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Hf4+ atoms. In the twelfth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the fourteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHf2Sc2 tetrahedra and edges with four OHfSc3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the seventeenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with nine OHf3Sc tetrahedra and edges with three OHfSc3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Hf4+ atoms. In the nineteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the twenty-first O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the twenty-second O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with eight OHf3Sc tetrahedra and edges with three OHfSc3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the twenty-sixth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with nine OHf3Sc tetrahedra and edges with three OHfSc3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with six OSc4 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the thirtieth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirty-first O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the thirty-second O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with six OHf2Sc2 tetrahedra and edges with three OHfSc3 tetrahedra. In the thirty-third O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with eight OHf2Sc2 tetrahedra and edges with three OHfSc3 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with six OHf2Sc2 tetrahedra and edges with three OSc4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-eighth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirty-ninth O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form distorted OHf3Sc tetrahedra that share corners with eight OHf2Sc2 tetrahedra and edges with four OHfSc3 tetrahedra. In the fortieth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of corner and edge-sharing OHfSc3 tetrahedra. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the forty-second O2- site, O2- is bonded to two Sc3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScAlCo by Materials Project

ScCoAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Sc, five Co, and seven Al atoms. There are two shorter (3.13 Å) and one longer (3.14 Å) Sc–Sc bond lengths. There are a spread of Sc–Co bond distances ranging from 2.77–3.09 Å. There are a spread of Sc–Al bond distances ranging from 3.00–3.08 Å. In the second Sc site, Sc is bonded in a 8-coordinate geometry to four Sc, seven Co, and five Al atoms. The Sc–Sc bond length is 2.82 Å. There are a spread of Sc–Co bond distances ranging from 2.89–3.03 Å. There are a spread of Sc–Al bond distances ranging from 2.89–3.07 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six Sc and six Al atoms to form distorted CoSc6Al6 cuboctahedra that share corners with four equivalent CoSc6Al6 cuboctahedra, corners with four equivalent AlSc6Al2Co4 cuboctahedra, edges with two equivalent CoSc6Al6 cuboctahedra, and faces with fourteen AlSc6Al2Co4 cuboctahedra. There are a spread of Co–Al bond distances ranging from 2.51–2.61 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to six Sc, four Co, and two equivalent Al atoms. There are a spread of Co–Co bond distances ranging from 2.40–2.78 Å. Both Co–Al bond lengths are 2.45 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Sc, four equivalent Co, and two equivalent Al atoms. Both Co–Al bond lengths are 2.46 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sc, four Co, and two equivalent Al atoms to form distorted AlSc6Al2Co4 cuboctahedra that share corners with two equivalent CoSc6Al6 cuboctahedra, corners with four equivalent AlSc6Al4Co2 cuboctahedra, edges with six equivalent AlSc6Al2Co4 cuboctahedra, faces with three equivalent CoSc6Al6 cuboctahedra, and faces with eight AlSc6Al2Co4 cuboctahedra. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to six Sc, two equivalent Co, and four Al atoms to form distorted AlSc6Al4Co2 cuboctahedra that share corners with eight AlSc6Al2Co4 cuboctahedra, edges with two equivalent AlSc6Al4Co2 cuboctahedra, faces with four equivalent CoSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Co4 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.65 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4CoSi7 by Materials Project

Sc4CoSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–3.05 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–2.86 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.79 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.92 Å. Co2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.59–2.75 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Sc+2.50+, two equivalent Co2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Co2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.41 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScAlNi by Materials Project

ScNiAl crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Sc, five Ni, and seven Al atoms. All Sc–Sc bond lengths are 3.13 Å. There are three shorter (2.82 Å) and two longer (3.08 Å) Sc–Ni bond lengths. There are a spread of Sc–Al bond distances ranging from 2.99–3.07 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Ni, and five Al atoms. The Sc–Sc bond length is 2.86 Å. There are a spread of Sc–Ni bond distances ranging from 2.92–3.03 Å. There are a spread of Sc–Al bond distances ranging from 2.91–3.05 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to six Sc and six Al atoms to form distorted NiSc6Al6 cuboctahedra that share corners with four equivalent AlSc6Al2Ni4 cuboctahedra, corners with six NiSc6Al6 cuboctahedra, edges with six NiSc6Al6 cuboctahedra, and faces with fourteen AlSc6Al2Ni4 cuboctahedra. There are a spread of Ni–Al bond distances ranging from 2.51–2.61 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to six Sc, four Ni, and two equivalent Al atoms. There are a spread of Ni–Ni bond distances ranging from 2.49–2.68 Å. Both Ni–Al bond lengths are 2.46 Å. In the third Ni site, Ni is bonded to six Sc, four equivalent Ni, and two equivalent Al atoms to form distorted NiSc6Al2Ni4 cuboctahedra that share corners with six NiSc6Al6 cuboctahedra, corners with twelve AlSc6Al2Ni4 cuboctahedra, edges with six NiSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Ni4 cuboctahedra. Both Ni–Al bond lengths are 2.48 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sc, four Ni, and two equivalent Al atoms to form distorted AlSc6Al2Ni4 cuboctahedra that share corners with four NiSc6Al6 cuboctahedra, corners with four equivalent AlSc6Al4Ni2 cuboctahedra, edges with six equivalent AlSc6Al2Ni4 cuboctahedra, faces with six NiSc6Al6 cuboctahedra, and faces with eight AlSc6Al2Ni4 cuboctahedra. Both Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded to six Sc, two equivalent Ni, and four Al atoms to form distorted AlSc6Al4Ni2 cuboctahedra that share corners with four equivalent NiSc6Al2Ni4 cuboctahedra, corners with eight AlSc6Al2Ni4 cuboctahedra, edges with two equivalent AlSc6Al4Ni2 cuboctahedra, faces with six NiSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Ni4 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.65 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4Si7Ni by Materials Project

Sc4NiSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.76–3.00 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.85 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded to six Si+1.71- atoms to form a mixture of distorted edge and corner-sharing ScSi6 octahedra. The corner-sharing octahedral tilt angles are 97°. There are a spread of Sc–Si bond distances ranging from 2.66–2.80 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.92 Å. Ni2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.66–2.74 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Sc+2.50+, two equivalent Ni2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.65 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Ni2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.40 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThScFe6 by Materials Project

ThScFe6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Th sites. In the first Th site, Th is bonded in a 12-coordinate geometry to three equivalent Sc and twelve Fe atoms. All Th–Sc bond lengths are 3.16 Å. There are a spread of Th–Fe bond distances ranging from 2.91–2.99 Å. In the second Th site, Th is bonded in a distorted hexagonal planar geometry to one Sc and eighteen Fe atoms. The Th–Sc bond length is 3.44 Å. There are six shorter (2.91 Å) and twelve longer (3.26 Å) Th–Fe bond lengths. In the third Th site, Th is bonded in a 6-coordinate geometry to eighteen Fe atoms. There are a spread of Th–Fe bond distances ranging from 2.91–3.31 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Sc–Fe bond distances ranging from 2.89–2.96 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Th and twelve Fe atoms. There are a spread of Sc–Fe bond distances ranging from 2.87–3.06 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to twelve Fe atoms. There are a spread of Sc–Fe bond distances ranging from 2.89–2.96 Å. There are ten inequivalent Fe sites. In the first Fe site, Fe is bonded to three equivalent Th and nine Fe atoms to form distorted FeTh3Fe9 cuboctahedra that share corners with fifteen FeSc6Fe6 cuboctahedra, edges with six equivalent FeTh3Fe9 cuboctahedra, and faces with nineteen FeTh3Sc3Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.91 Å. In the second Fe site, Fe is bonded to three equivalent Th and nine Fe atoms to form distorted FeTh3Fe9 cuboctahedra that share corners with eighteen FeTh3Sc3Fe6 cuboctahedra, edges with six equivalent FeTh3Fe9 cuboctahedra, and faces with twenty-two FeSc6Fe6 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.50–2.91 Å. In the third Fe site, Fe is bonded to six Sc and six Fe atoms to form FeSc6Fe6 cuboctahedra that share corners with eighteen FeTh3Fe9 cuboctahedra, edges with six equivalent FeSc6Fe6 cuboctahedra, and faces with nineteen FeTh3Fe9 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. In the fourth Fe site, Fe is bonded to three equivalent Th, three equivalent Sc, and six Fe atoms to form FeTh3Sc3Fe6 cuboctahedra that share corners with fifteen FeTh3Fe9 cuboctahedra, edges with six equivalent FeTh3Sc3Fe6 cuboctahedra, and faces with twenty FeTh3Fe9 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.53 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to two equivalent Th, three Sc, and seven Fe atoms to form FeTh2Sc3Fe7 cuboctahedra that share corners with nineteen FeTh3Fe9 cuboctahedra, edges with eight FeTh2Sc3Fe7 cuboctahedra, and faces with seventeen FeTh3Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.56 Å. In the sixth Fe site, Fe is bonded to three Th, two equivalent Sc, and seven Fe atoms to form distorted FeTh3Sc2Fe7 cuboctahedra that share corners with twenty-one FeTh3Fe9 cuboctahedra, edges with eight FeTh2Sc3Fe7 cuboctahedra, and faces with twenty FeTh3Fe9 cuboctahedra. There are two shorter (2.51 Å) and three longer (2.53 Å) Fe–Fe bond lengths. In the seventh Fe site, Fe is bonded to two equivalent Th, three Sc, and seven Fe atoms to form FeTh2Sc3Fe7 cuboctahedra that share corners with twenty-one FeTh3Fe9 cuboctahedra, edges with eight FeTh2Sc3Fe7 cuboctahedra, and faces with twenty FeTh3Fe9 cuboctahedra. There are two shorter (2.51 Å) and three longer (2.53 Å) Fe–Fe bond lengths. In the eighth Fe site, Fe is bonded to four Th, one Sc, and seven Fe atoms to form distorted FeTh4ScFe7 cuboctahedra that share corners with nineteen FeTh3Fe9 cuboctahedra, edges with eight FeTh4ScFe7 cuboctahedra, and faces with seventeen FeTh3Fe9 cuboctahedra. There are three shorter (2.51 Å) and two longer (2.53 Å) Fe–Fe bond lengths. In the ninth Fe site, Fe is bonded to three equivalent Th and nine Fe atoms to form a mixture of distorted edge, face, and corner-sharing FeTh3Fe9 cuboctahedra. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to three equivalent Th and nine Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4FeSi7 by Materials Project

Sc4FeSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–3.04 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.75–2.86 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.64–2.79 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.92 Å. Fe2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Fe–Si bond distances ranging from 2.64–2.74 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Fe2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.65 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Fe2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.40 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4MnSi7 by Materials Project

Sc4MnSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–3.06 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.76–2.87 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.63–2.81 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.89 Å. Mn2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are two shorter (2.63 Å) and four longer (2.69 Å) Mn–Si bond lengths. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Mn2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Sc+2.50+, two equivalent Mn2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.41 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2(PO4)3 by Materials Project

Sc2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.10 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.11 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–27°. All P–O bond lengths are 1.54 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 6–30°. All P–O bond lengths are 1.54 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 8–30°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the fifth O site, O is bonded in a linear geometry to one Sc and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the seventh O site, O is bonded in a linear geometry to one Sc and one P atom. In the eighth O site, O is bonded in a linear geometry to one Sc and one P atom. In the ninth O site, O is bonded in a linear geometry to one Sc and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Sc and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc50In3Rh13 by Materials Project

Sc50Rh13In3 crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a linear geometry to two equivalent Rh atoms. Both Sc–Rh bond lengths are 2.74 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to three equivalent Rh and one In atom. There are a spread of Sc–Rh bond distances ranging from 2.69–3.21 Å. The Sc–In bond length is 3.25 Å. In the third Sc site, Sc is bonded to four Rh atoms to form a mixture of distorted edge and corner-sharing ScRh4 tetrahedra. There are one shorter (2.78 Å) and three longer (2.99 Å) Sc–Rh bond lengths. In the fourth Sc site, Sc is bonded in a distorted single-bond geometry to one Rh and one In atom. The Sc–Rh bond length is 2.68 Å. The Sc–In bond length is 3.09 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the second Rh site, Rh is bonded in a 10-coordinate geometry to ten Sc atoms. There are two inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In the second In site, In is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Microbe-Encapsulated Silica Gel Biosorbents for Selective Extraction of Scandium from Coal Byproducts

Establishing an inexpensive and environmentally friendly scandium (Sc) supply is critical for the development of clean energy technologies. However, refining Sc from Sc-bearing sources using current technologies poses economic and environmental challenges due to its low concentration relative to base metals and chemically similar lanthanides. In this work, we developed a biosorption-based flow-through process for extraction of Sc from low-grade feedstocks. A novel biosorbent material was synthesized by encapsulating Arthrobacter nicotianae, a bacterium that selectively adsorbs Sc, within a porous silica matrix. Through the use of several complementary microscopy techniques, we demonstrated a highly porous biosorbent structure with a high cell-loading density and a homogenous cell distribution. Batch adsorption assays revealed selective Sc adsorption over lanthanides and common based metals, with the exception of Fe(III), as evidenced by separation factors greater than 50. The MESG particles were packed into fixed-bed columns to enable adsorption under flow-through conditions, which demonstrated effective Sc extraction at flow rates up to 0.08 cm/s and high stability for reuse; greater than 95% of the adsorption capacity was maintained after 10 consecutive adsorption/desorption cycles. When applied to a lignite coal leachate, whose Fe content was depleted through pH-mediated precipitation, the MESG particles yielded Sc breakthrough at 30 bed volumes, whereas all other metals broke through after only a few bed volumes. Following desorption, an eluate with a 124-fold increase in Sc purity was achieved relative to the lignite leachate with Sc constituting 96.4% of the total REEs. This study established a rapid, facile, and scalable cell immobilization approach that enables the use of microbial biomass for Sc recovery from low-grade sources.

Dong, Ziye↗
DOE OSTI2020

Materials Data on Sc15C19 by Materials Project

Sc15C19 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Sc+2.93+ sites. In the first Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.41 Å) Sc–C bond lengths. In the second Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–C bond distances ranging from 2.40–2.53 Å. In the third Sc+2.93+ site, Sc+2.93+ is bonded in a 7-coordinate geometry to seven C+2.32- atoms. There are a spread of Sc–C bond distances ranging from 2.15–2.62 Å. In the fourth Sc+2.93+ site, Sc+2.93+ is bonded to six C+2.32- atoms to form a mixture of edge and corner-sharing ScC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–C bond distances ranging from 2.32–2.45 Å. There are five inequivalent C+2.32- sites. In the first C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form CSc6 octahedra that share corners with ten CSc6 octahedra and edges with eight CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–90°. In the second C+2.32- site, C+2.32- is bonded to five Sc+2.93+ and one C+2.32- atom to form a mixture of distorted edge and corner-sharing CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–90°. The C–C bond length is 1.34 Å. In the third C+2.32- site, C+2.32- is bonded in a 6-coordinate geometry to four equivalent Sc+2.93+ and two equivalent C+2.32- atoms. In the fourth C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C+2.32- site, C+2.32- is bonded to six Sc+2.93+ atoms to form CSc6 octahedra that share corners with six CSc6 octahedra and edges with twelve CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17Zr7Sc5Si6(PO6)12 by Materials Project

Na17Sc5Zr7Si6(PO6)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.73 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.98 Å. In the third 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 2.44–2.78 Å. In the fourth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.72 Å. In the fifth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.69 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.46–3.00 Å. In the seventh 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 2.42–2.78 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.93 Å. In the ninth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.69 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.52 Å) and two longer (2.67 Å) Na–O bond lengths. In the eleventh 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 2.52–2.78 Å. In the twelfth 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 2.47–2.77 Å. In the thirteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.94 Å. In the fourteenth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.68 Å. In the fifteenth 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 2.47–2.71 Å. In the sixteenth 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 2.48–2.75 Å. In the seventeenth 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 2.51–2.77 Å. There are five inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.93–2.30 Å. In the second Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.97–2.29 Å. In the third Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.28 Å. In the fourth Sc site, Sc is bonded to six O atoms to form distorted ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.26 Å. In the fifth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 1.98–2.24 Å. There are seven inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.24 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.20 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.22 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.96–2.27 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.21 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two SiO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.00–2.24 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–36°. There is one shorter (1.60 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–35°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–38°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one ScO6 octahedra and corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–32°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–39°. All P–O bond lengths are 1.55 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–41°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two ScO6 octahedra and corners with two ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a 5-coordinate geometry to three Na, one Zr, and one P atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one P atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sc, and one P atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc16O15 by Materials Project

Sc16O15 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with three equivalent ScO6 octahedra, corners with six equivalent ScO5 square pyramids, edges with six ScO6 octahedra, and edges with two equivalent ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.23–2.25 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six ScO6 octahedra, edges with three equivalent ScO6 octahedra, and edges with nine equivalent ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.24 Å) and three longer (2.25 Å) Sc–O bond lengths. In the third Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with three equivalent ScO6 octahedra, corners with three equivalent ScO5 square pyramids, edges with ten ScO6 octahedra, and edges with two equivalent ScO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.25 Å) Sc–O bond lengths. In the fourth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six ScO6 octahedra, edges with nine equivalent ScO6 octahedra, and edges with three equivalent ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.24 Å) and three longer (2.25 Å) Sc–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the third O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth O site, O is bonded to six equivalent Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Ga10 by Materials Project

Sc11Ga10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to nine Ga atoms. There are a spread of Sc–Ga bond distances ranging from 3.06–3.44 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.72–3.22 Å. In the third Sc site, Sc is bonded in a 7-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.74–2.98 Å. In the fourth Sc site, Sc is bonded to seven Ga atoms to form a mixture of distorted face, edge, and corner-sharing ScGa7 pentagonal bipyramids. There are a spread of Sc–Ga bond distances ranging from 2.82–3.11 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to eight Sc and two Ga atoms. There are one shorter (2.60 Å) and one longer (2.96 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Ga site, Ga is bonded in a 11-coordinate geometry to seven Sc and four Ga atoms. Both Ga–Ga bond lengths are 2.63 Å. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to eight Sc atoms. In the fifth Ga site, Ga is bonded in a 6-coordinate geometry to eight Sc and one Ga atom. The Ga–Ga bond length is 2.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc25InIr7 by Materials Project

Sc25Ir7In crystallizes in the cubic Fm-3 space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a linear geometry to two equivalent Ir atoms. Both Sc–Ir bond lengths are 2.71 Å. In the second Sc site, Sc is bonded in a distorted linear geometry to two Ir atoms. There are one shorter (2.76 Å) and one longer (2.98 Å) Sc–Ir bond lengths. In the third Sc site, Sc is bonded to four Ir atoms to form a mixture of distorted edge and corner-sharing ScIr4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.94 Å) Sc–Ir bond lengths. In the fourth Sc site, Sc is bonded in a 1-coordinate geometry to three equivalent Ir and one In atom. There are a spread of Sc–Ir bond distances ranging from 2.69–3.21 Å. The Sc–In bond length is 3.25 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to ten Sc atoms. In the second Ir site, Ir is bonded in a body-centered cubic geometry to eight equivalent Sc atoms. In the third Ir site, Ir is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms.

36 MATERIALS SCIENCE↗