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DOE OSTI2020

Materials Data on Sc13Os3Br16 by Materials Project

Sc13Os3Br16 crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two Sc13Os3Br16 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to two Os and four Br atoms. There are one shorter (2.69 Å) and one longer (2.80 Å) Sc–Os bond lengths. There are a spread of Sc–Br bond distances ranging from 2.70–3.31 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to two Os and four Br atoms. There are one shorter (2.64 Å) and one longer (2.77 Å) Sc–Os bond lengths. There are a spread of Sc–Br bond distances ranging from 2.80–3.31 Å. In the third Sc site, Sc is bonded to two equivalent Os and four Br atoms to form distorted ScOs2Br4 octahedra that share corners with two equivalent ScBr6 octahedra, an edgeedge with one ScOs2Br4 octahedra, and faces with two equivalent ScOs2Br4 pentagonal pyramids. The corner-sharing octahedral tilt angles are 29°. Both Sc–Os bond lengths are 2.68 Å. There are a spread of Sc–Br bond distances ranging from 2.75–3.02 Å. In the fourth Sc site, Sc is bonded to two equivalent Os and four Br atoms to form a mixture of distorted edge and face-sharing ScOs2Br4 pentagonal pyramids. Both Sc–Os bond lengths are 2.76 Å. There are a spread of Sc–Br bond distances ranging from 2.80–2.84 Å. In the fifth Sc site, Sc is bonded to six Br atoms to form corner-sharing ScBr6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are two shorter (2.69 Å) and four longer (2.73 Å) Sc–Br bond lengths. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Os site, Os is bonded in a body-centered cubic geometry to eight Sc atoms. There are six inequivalent Br sites. In the first Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Br site, Br is bonded in a 4-coordinate geometry to four Sc atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to three Sc atoms. In the fourth Br site, Br is bonded in a 4-coordinate geometry to four Sc atoms. In the fifth Br site, Br is bonded in a 2-coordinate geometry to two equivalent Sc atoms. In the sixth Br site, Br is bonded in a 2-coordinate geometry to four Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6AgTe2 by Materials Project

Sc6AgTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 1-coordinate geometry to one Ag and one Te atom. The Sc–Ag bond length is 3.21 Å. The Sc–Te bond length is 2.98 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.96 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded to three equivalent Ag and two equivalent Te atoms to form distorted ScAg3Te2 trigonal bipyramids that share corners with two equivalent ScAg2Te3 square pyramids, edges with three equivalent ScAg2Te3 square pyramids, and edges with four equivalent ScAg3Te2 trigonal bipyramids. There are two shorter (2.90 Å) and one longer (3.02 Å) Sc–Ag bond lengths. Both Sc–Te bond lengths are 3.00 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Ag and one Te atom. Both Sc–Ag bond lengths are 2.86 Å. The Sc–Te bond length is 3.00 Å. In the fifth Sc site, Sc is bonded to two equivalent Ag and three Te atoms to form distorted ScAg2Te3 square pyramids that share corners with two equivalent ScAg3Te2 trigonal bipyramids, edges with two equivalent ScAg2Te3 square pyramids, and edges with three equivalent ScAg3Te2 trigonal bipyramids. Both Sc–Ag bond lengths are 2.85 Å. There are one shorter (2.93 Å) and two longer (2.97 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 4-coordinate geometry to one Ag and four Te atoms. The Sc–Ag bond length is 3.37 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.15 Å. Ag is bonded in a 9-coordinate geometry to nine Sc atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6Te2Pd by Materials Project

Sc6PdTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Pd and one Te atom. Both Sc–Pd bond lengths are 2.77 Å. The Sc–Te bond length is 3.01 Å. In the second Sc site, Sc is bonded to two equivalent Pd and three Te atoms to form distorted edge-sharing ScTe3Pd2 square pyramids. Both Sc–Pd bond lengths are 2.78 Å. There are one shorter (2.92 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to one Pd and four Te atoms. The Sc–Pd bond length is 3.35 Å. There are a spread of Sc–Te bond distances ranging from 2.94–3.11 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to three equivalent Pd and two equivalent Te atoms. There are two shorter (2.84 Å) and one longer (2.92 Å) Sc–Pd bond lengths. Both Sc–Te bond lengths are 3.05 Å. In the fifth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.95 Å) and two longer (2.99 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to one Pd and one Te atom. The Sc–Pd bond length is 3.20 Å. The Sc–Te bond length is 2.95 Å. Pd is bonded in a 7-coordinate geometry to nine Sc atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScZn6 by Materials Project

ScZn6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to seventeen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.93–3.24 Å. In the second Sc site, Sc is bonded in a 3-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.91–3.19 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to sixteen Zn atoms. There are a spread of Sc–Zn bond distances ranging from 2.92–3.24 Å. There are seventeen inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.76 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.73 Å. In the third Zn site, Zn is bonded in a distorted q6 geometry to three Sc and eight Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.69 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.64–2.76 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–2.95 Å. In the sixth Zn site, Zn is bonded to three Sc and nine Zn atoms to form a mixture of face and edge-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.50–2.84 Å. In the seventh Zn site, Zn is bonded to three Sc and nine Zn atoms to form a mixture of face and edge-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.83 Å. In the eighth Zn site, Zn is bonded in a 8-coordinate geometry to one Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.37–2.56 Å. In the ninth Zn site, Zn is bonded to three Sc and nine Zn atoms to form a mixture of face and edge-sharing ZnSc3Zn9 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.51–2.66 Å. In the tenth Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.61 Å. In the eleventh Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.63–3.04 Å. In the twelfth Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form distorted ZnSc2Zn10 cuboctahedra that share corners with two equivalent ZnSc2Zn10 cuboctahedra, an edgeedge with one ZnSc2Zn10 cuboctahedra, and faces with six ZnSc3Zn9 cuboctahedra. In the thirteenth Zn site, Zn is bonded in a distorted q6 geometry to three Sc and six Zn atoms. The Zn–Zn bond length is 2.58 Å. In the fourteenth Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Sc and ten Zn atoms. In the fifteenth Zn site, Zn is bonded in a 11-coordinate geometry to two equivalent Sc and nine Zn atoms. There are one shorter (2.67 Å) and two longer (2.99 Å) Zn–Zn bond lengths. In the sixteenth Zn site, Zn is bonded to two equivalent Sc and ten Zn atoms to form distorted ZnSc2Zn10 cuboctahedra that share corners with two equivalent ZnSc2Zn10 cuboctahedra, an edgeedge with one ZnSc2Zn10 cuboctahedra, and faces with six ZnSc3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.73 Å. In the seventeenth Zn site, Zn is bonded in a 10-coordinate geometry to three Sc and seven Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6CuTe2 by Materials Project

Sc6CuTe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to one Cu and four Te atoms. The Sc–Cu bond length is 3.30 Å. There are a spread of Sc–Te bond distances ranging from 2.92–3.12 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to one Cu and one Te atom. The Sc–Cu bond length is 3.12 Å. The Sc–Te bond length is 2.96 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to three equivalent Cu and two equivalent Te atoms. There are two shorter (2.78 Å) and one longer (3.00 Å) Sc–Cu bond lengths. Both Sc–Te bond lengths are 3.01 Å. In the fourth Sc site, Sc is bonded to two equivalent Cu and three Te atoms to form distorted edge-sharing ScCu2Te3 trigonal bipyramids. Both Sc–Cu bond lengths are 2.72 Å. There are one shorter (2.92 Å) and two longer (2.99 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.94 Å) and two longer (2.96 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 3-coordinate geometry to two equivalent Cu and one Te atom. Both Sc–Cu bond lengths are 2.79 Å. The Sc–Te bond length is 3.03 Å. Cu is bonded in a 9-coordinate geometry to nine Sc atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the second Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5(NiTe)2 by Materials Project

Sc5(NiTe)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to three Ni and three equivalent Te atoms. There are two shorter (2.60 Å) and one longer (2.65 Å) Sc–Ni bond lengths. There are one shorter (2.99 Å) and two longer (3.08 Å) Sc–Te bond lengths. In the second Sc site, Sc is bonded in a 7-coordinate geometry to six Ni and one Te atom. There are a spread of Sc–Ni bond distances ranging from 2.63–2.86 Å. The Sc–Te bond length is 3.18 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to one Ni and four Te atoms. The Sc–Ni bond length is 2.66 Å. There are two shorter (2.93 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to one Ni and four Te atoms. The Sc–Ni bond length is 2.69 Å. There are a spread of Sc–Te bond distances ranging from 2.99–3.16 Å. In the fifth Sc site, Sc is bonded in a 6-coordinate geometry to three Ni and three Te atoms. There are two shorter (2.62 Å) and one longer (2.85 Å) Sc–Ni bond lengths. There are one shorter (3.01 Å) and two longer (3.03 Å) Sc–Te bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 5-coordinate geometry to seven Sc and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.66 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to seven Sc and two equivalent Ni atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThSc2(BRh)12 by Materials Project

ThSc2(RhB)12 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (3.00 Å) and eight longer (3.20 Å) Th–Rh bond lengths. There are a spread of Th–B bond distances ranging from 3.02–3.19 Å. There are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are a spread of Sc–Rh bond distances ranging from 2.89–3.19 Å. There are a spread of Sc–B bond distances ranging from 3.00–3.17 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.91 Å) and eight longer (3.16 Å) Sc–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.16 Å) Sc–B bond lengths. In the third Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and twelve B atoms. There are four shorter (2.92 Å) and eight longer (3.18 Å) Sc–Rh bond lengths. There are eight shorter (3.02 Å) and four longer (3.12 Å) Sc–B bond lengths. There are six inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.19–2.23 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to three Sc and five B atoms. There are four shorter (2.20 Å) and one longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.32 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to two equivalent Th, one Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.20–2.31 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to one Th, two equivalent Sc, and five B atoms. There are a spread of Rh–B bond distances ranging from 2.21–2.24 Å. In the sixth Rh site, Rh is bonded in a 5-coordinate geometry to three Sc and five B atoms. There are a spread of Rh–B bond distances ranging from 2.20–2.22 Å. There are six inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the second B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.80 Å. In the third B site, B is bonded in a 6-coordinate geometry to one Th, two equivalent Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the fourth B site, B is bonded in a 6-coordinate geometry to three Sc, five Rh, and one B atom. The B–B bond length is 1.81 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to two equivalent Th, one Sc, five Rh, and one B atom. The B–B bond length is 1.78 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4TaFe19P12 by Materials Project

Sc4TaFe19P12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to six P atoms. There are four shorter (2.74 Å) and two longer (2.81 Å) Sc–P bond lengths. In the second Sc site, Sc is bonded in a 6-coordinate geometry to six P atoms. There are a spread of Sc–P bond distances ranging from 2.71–2.84 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to six P atoms. There are a spread of Sc–P bond distances ranging from 2.73–2.80 Å. In the fourth Sc site, Sc is bonded in a 6-coordinate geometry to six P atoms. There are a spread of Sc–P bond distances ranging from 2.70–2.76 Å. Ta is bonded in a 5-coordinate geometry to eight Fe and five P atoms. There are a spread of Ta–Fe bond distances ranging from 2.61–2.81 Å. There are a spread of Ta–P bond distances ranging from 2.49–2.61 Å. There are nineteen inequivalent Fe sites. In the first Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.18–2.33 Å. In the second Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.32 Å. In the third Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Ta and four P atoms. There are a spread of Fe–P bond distances ranging from 2.28–2.41 Å. In the fourth Fe site, Fe is bonded to four P atoms to form distorted FeP4 tetrahedra that share corners with twelve FeP4 tetrahedra and edges with three FeTaP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.15–2.31 Å. In the fifth Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.33 Å. In the sixth Fe site, Fe is bonded to one Ta and four P atoms to form distorted FeTaP4 tetrahedra that share corners with six FeP4 tetrahedra, edges with four FeP4 tetrahedra, and faces with two equivalent FeTa2P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.24–2.28 Å. In the seventh Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.28–2.32 Å. In the eighth Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.21–2.28 Å. In the ninth Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.20–2.28 Å. In the tenth Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.19–2.27 Å. In the eleventh Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.18–2.28 Å. In the twelfth Fe site, Fe is bonded to two equivalent Ta and four P atoms to form distorted FeTa2P4 tetrahedra that share corners with eight FeP4 tetrahedra, edges with six FeTaP4 tetrahedra, and a faceface with one FeTa2P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.26–2.36 Å. In the thirteenth Fe site, Fe is bonded in a 4-coordinate geometry to one Ta and four P atoms. There are a spread of Fe–P bond distances ranging from 2.16–2.23 Å. In the fourteenth Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.17–2.23 Å. In the fifteenth Fe site, Fe is bonded to two equivalent Ta and four P atoms to form distorted FeTa2P4 tetrahedra that share corners with six FeP4 tetrahedra, edges with two equivalent FeTa2P4 tetrahedra, and faces with three FeTa2P4 tetrahedra. There are a spread of Fe–P bond distances ranging from 2.20–2.27 Å. In the sixteenth Fe site, Fe is bonded to four P atoms to form a mixture of distorted corner and edge-sharing FeP4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.23 Å) Fe–P bond lengths. In the seventeenth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.28–2.54 Å. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.25–2.56 Å. In the nineteenth Fe site, Fe is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Fe–P bond distances ranging from 2.27–2.52 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Sc, two equivalent Ta, and five Fe atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to two equivalent Sc, two equivalent Ta, and five Fe atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the ninth P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to two equivalent Sc, one Ta, and six Fe atoms. In the eleventh P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to two equivalent Sc and seven Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5(In2Rh)2 by Materials Project

Sc5(RhIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.08 Å) and four longer (3.17 Å) Sc–In bond lengths. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Rh and six In atoms. There are two shorter (2.79 Å) and two longer (2.81 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.15–3.27 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Sc–Rh bond lengths are 2.64 Å. There are a spread of Sc–In bond distances ranging from 3.06–3.23 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are a spread of Rh–In bond distances ranging from 2.89–3.15 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are a spread of Rh–Sc bond distances ranging from 2.64–2.81 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.15 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. Both Rh–Sc bond lengths are 2.64 Å. There are a spread of Rh–In bond distances ranging from 2.89–3.15 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Sc, one Rh, and one In atom. The In–In bond length is 3.18 Å. In the second In site, In is bonded in a 1-coordinate geometry to eight Sc, two Rh, and three In atoms. There are a spread of In–Sc bond distances ranging from 3.12–3.27 Å. The In–Rh bond length is 3.15 Å. There are one shorter (3.18 Å) and two longer (3.35 Å) In–In bond lengths. In the third In site, In is bonded in a 1-coordinate geometry to eight Sc, two Rh, and three In atoms. Both In–Sc bond lengths are 3.12 Å. Both In–In bond lengths are 3.35 Å. In the fourth In site, In is bonded in a 1-coordinate geometry to eight Sc, two Rh, and three In atoms. Both In–Sc bond lengths are 3.17 Å. There are one shorter (3.18 Å) and two longer (3.35 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5(In2Co)2 by Materials Project

Sc5(CoIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.06 Å) and four longer (3.17 Å) Sc–In bond lengths. In the second Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Co and six In atoms. Both Sc–Co bond lengths are 2.56 Å. There are a spread of Sc–In bond distances ranging from 3.00–3.25 Å. In the third Sc site, Sc is bonded in a 10-coordinate geometry to four Co and six In atoms. There are two shorter (2.76 Å) and two longer (2.77 Å) Sc–Co bond lengths. There are a spread of Sc–In bond distances ranging from 3.07–3.21 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six Sc and three In atoms. There are a spread of Co–In bond distances ranging from 2.79–3.08 Å. In the second Co site, Co is bonded in a 6-coordinate geometry to six Sc and three In atoms. Both Co–Sc bond lengths are 2.56 Å. There are a spread of Co–In bond distances ranging from 2.79–3.08 Å. There are five inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to eight Sc, one Co, and one In atom. The In–In bond length is 3.17 Å. In the second In site, In is bonded in a 9-coordinate geometry to eight Sc, two Co, and three In atoms. The In–Co bond length is 2.79 Å. Both In–In bond lengths are 3.34 Å. In the third In site, In is bonded in a 9-coordinate geometry to eight Sc, two equivalent Co, and three In atoms. There are four shorter (3.07 Å) and two longer (3.21 Å) In–Sc bond lengths. There are one shorter (3.17 Å) and two longer (3.34 Å) In–In bond lengths. In the fourth In site, In is bonded in a 9-coordinate geometry to eight Sc, two equivalent Co, and three In atoms. There are a spread of In–Sc bond distances ranging from 3.07–3.21 Å. There are one shorter (3.17 Å) and two longer (3.34 Å) In–In bond lengths. In the fifth In site, In is bonded in a 9-coordinate geometry to eight Sc, two Co, and three In atoms. There are two shorter (3.07 Å) and two longer (3.17 Å) In–Sc bond lengths. The In–Co bond length is 3.08 Å. There are one shorter (3.17 Å) and two longer (3.34 Å) In–In bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc2Te by Materials Project

Sc2Te crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to two Te atoms. There are one shorter (2.98 Å) and one longer (3.16 Å) Sc–Te bond lengths. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.99 Å) and two longer (3.01 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded to five Te atoms to form a mixture of distorted corner and edge-sharing ScTe5 trigonal bipyramids. There are a spread of Sc–Te bond distances ranging from 2.94–2.98 Å. In the fourth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (2.94 Å) and two longer (2.96 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded to five Te atoms to form a mixture of distorted corner and edge-sharing ScTe5 square pyramids. There are one shorter (2.87 Å) and four longer (2.93 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a 5-coordinate geometry to five Te atoms. There are a spread of Sc–Te bond distances ranging from 2.97–3.32 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Te site, Te is bonded to seven Sc atoms to form distorted edge-sharing TeSc7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3C4 by Materials Project

Sc3C4 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. there are four inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded in a 7-coordinate geometry to seven C2- atoms. There are a spread of Sc–C bond distances ranging from 2.17–2.68 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to seven C2- atoms to form distorted ScC7 pentagonal bipyramids that share a cornercorner with one ScC6 octahedra, corners with two equivalent ScC7 pentagonal bipyramids, edges with three ScC6 octahedra, edges with two equivalent ScC7 pentagonal bipyramids, and faces with two equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Sc–C bond distances ranging from 2.31–2.53 Å. In the third Sc+2.67+ site, Sc+2.67+ is bonded to six C2- atoms to form ScC6 octahedra that share a cornercorner with one ScC6 octahedra and edges with four equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sc–C bond distances ranging from 2.18–2.44 Å. In the fourth Sc+2.67+ site, Sc+2.67+ is bonded to six C2- atoms to form ScC6 octahedra that share corners with two equivalent ScC6 octahedra, corners with four equivalent ScC7 pentagonal bipyramids, and edges with four equivalent ScC7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.36 Å) and four longer (2.42 Å) Sc–C bond lengths. There are seven inequivalent C2- sites. In the first C2- site, C2- is bonded to six Sc+2.67+ atoms to form CSc6 octahedra that share corners with nine CSc6 octahedra and edges with eight CSc5C octahedra. The corner-sharing octahedra tilt angles range from 0–83°. In the second C2- site, C2- is bonded to five Sc+2.67+ and one C2- atom to form a mixture of edge and corner-sharing CSc5C octahedra. The corner-sharing octahedra tilt angles range from 2–83°. The C–C bond length is 1.35 Å. In the third C2- site, C2- is bonded in a 6-coordinate geometry to five Sc+2.67+ and one C2- atom. The C–C bond length is 1.29 Å. In the fourth C2- site, C2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth C2- site, C2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both C–Sc bond lengths are 2.17 Å. In the sixth C2- site, C2- is bonded to six Sc+2.67+ atoms to form a mixture of edge and corner-sharing CSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of C–Sc bond distances ranging from 2.17–2.42 Å. In the seventh C2- site, C2- is bonded in a 2-coordinate geometry to four equivalent Sc+2.67+ and two equivalent C2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc7(CCl5)2 by Materials Project

Sc7(CCl5)2 is Calaverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sc+2.57+ sites. In the first Sc+2.57+ site, Sc+2.57+ is bonded to three equivalent C4- and three Cl1- atoms to form ScC3Cl3 octahedra that share corners with three ScC2Cl4 octahedra and edges with nine ScC3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are one shorter (2.34 Å) and two longer (2.40 Å) Sc–C bond lengths. There are two shorter (2.64 Å) and one longer (2.70 Å) Sc–Cl bond lengths. In the second Sc+2.57+ site, Sc+2.57+ is bonded to two equivalent C4- and four Cl1- atoms to form a mixture of edge and corner-sharing ScC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 6–44°. Both Sc–C bond lengths are 2.30 Å. There are a spread of Sc–Cl bond distances ranging from 2.51–2.72 Å. In the third Sc+2.57+ site, Sc+2.57+ is bonded to one C4- and five Cl1- atoms to form a mixture of distorted edge and corner-sharing ScCCl5 octahedra. The corner-sharing octahedra tilt angles range from 7–46°. The Sc–C bond length is 2.17 Å. There are a spread of Sc–Cl bond distances ranging from 2.52–3.04 Å. In the fourth Sc+2.57+ site, Sc+2.57+ is bonded to six Cl1- atoms to form ScCl6 octahedra that share corners with eight ScC2Cl4 octahedra and edges with two equivalent ScCl6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are four shorter (2.54 Å) and two longer (2.59 Å) Sc–Cl bond lengths. C4- is bonded to six Sc+2.57+ atoms to form edge-sharing CSc6 octahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Sc+2.57+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Sc+2.57+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.57+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.57+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Sc+2.57+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScFeSi2 by Materials Project

ScFeSi2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Fe and eight Si atoms. There are two shorter (2.97 Å) and two longer (3.02 Å) Sc–Fe bond lengths. There are a spread of Sc–Si bond distances ranging from 2.76–2.90 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to four Fe and seven Si atoms. There are two shorter (3.00 Å) and two longer (3.01 Å) Sc–Fe bond lengths. There are a spread of Sc–Si bond distances ranging from 2.69–2.83 Å. In the third Sc site, Sc is bonded in a 8-coordinate geometry to four Fe and eight Si atoms. There are two shorter (2.92 Å) and two longer (2.99 Å) Sc–Fe bond lengths. There are a spread of Sc–Si bond distances ranging from 2.75–2.88 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four Sc and six Si atoms. There are a spread of Fe–Si bond distances ranging from 2.31–2.49 Å. In the second Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Si atoms to form a mixture of distorted corner, edge, and face-sharing FeSc4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. There are a spread of Fe–Si bond distances ranging from 2.42–2.47 Å. In the third Fe site, Fe is bonded to four Sc, two equivalent Fe, and six Si atoms to form a mixture of distorted corner, edge, and face-sharing FeSc4Fe2Si6 cuboctahedra. Both Fe–Fe bond lengths are 2.53 Å. There are four shorter (2.42 Å) and two longer (2.48 Å) Fe–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Sc, two equivalent Fe, and two equivalent Si atoms. Both Si–Si bond lengths are 2.53 Å. In the second Si site, Si is bonded in a 12-coordinate geometry to four Sc, two equivalent Fe, and two equivalent Si atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Sc and four Fe atoms. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Sc, three Fe, and one Si atom. The Si–Si bond length is 2.37 Å. In the fifth Si site, Si is bonded in a 12-coordinate geometry to four Sc and four Fe atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three equivalent Sc, three Fe, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Nb3O24 by Materials Project

Sc11Nb3O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two 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 2.08–2.67 Å. In the second 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 2.05–2.20 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 2.07–2.65 Å. In the fourth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sc–O bond distances ranging from 2.04–2.46 Å. In the fifth 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 2.06–2.25 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 2.08–2.66 Å. In the seventh 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 2.07–2.23 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 2.06–2.21 Å. In the ninth Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the tenth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ScO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sc–O bond distances ranging from 2.04–2.41 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 2.07–2.20 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.20 Å. In the thirteenth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sc–O bond distances ranging from 2.04–2.45 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 2.10–2.69 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 2.07–2.63 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 2.09–2.68 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 2.08–2.60 Å. In the eighteenth 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 2.03–2.24 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 2.06–2.68 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 2.11–2.67 Å. In the twenty-first 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 2.06–2.18 Å. In the twenty-second 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 2.09–2.28 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one ScO7 pentagonal bipyramid and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.96–2.08 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.38 Å. In the third Nb5+ site, Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.18 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one ScO7 pentagonal bipyramid and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.55 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.96–2.50 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sc3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with five OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the ninth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb trigonal pyramids. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with six OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc3Nb tetrahedra. In the eighteenth O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with six OSc3Nb tetrahedra, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with six OSc3Nb tetrahedra and edges with three OSc4 tetrahedra. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the twenty-second O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with five OSc3Nb tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form OSc3Nb tetrahedra that share corners with five OSc3Nb tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the thirty-first O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the thirty-second O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with seven OSc3Nb tetrahedra and edges with three OSc4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirty-fourth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with six OSc3Nb tetrahedra and edges with three OSc4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with four OSc4 tetrahedra, corners with two equivalent OSc3Nb trigonal pyramids, and edges with three OSc3Nb tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirty-seventh O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the forty-first O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the forty-fifth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the forty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScFe2 by Materials Project

ScFe2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Sc and twelve Fe atoms. All Sc–Sc bond lengths are 3.02 Å. There are three shorter (2.88 Å) and nine longer (2.89 Å) Sc–Fe bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc and twelve Fe atoms. The Sc–Sc bond length is 3.02 Å. All Sc–Fe bond lengths are 2.89 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Sc and twelve Fe atoms. All Sc–Sc bond lengths are 3.02 Å. All Sc–Fe bond lengths are 2.89 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six Sc and six Fe atoms to form a mixture of edge, corner, and face-sharing FeSc6Fe6 cuboctahedra. There are three shorter (2.46 Å) and three longer (2.48 Å) Fe–Fe bond lengths. In the second Fe site, Fe is bonded to six Sc and six Fe atoms to form a mixture of edge, corner, and face-sharing FeSc6Fe6 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the third Fe site, Fe is bonded to six Sc and six Fe atoms to form a mixture of edge, corner, and face-sharing FeSc6Fe6 cuboctahedra. There are two shorter (2.45 Å) and two longer (2.48 Å) Fe–Fe bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc7Cr5Ge9 by Materials Project

Sc7Cr5Ge9 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 9-coordinate geometry to two equivalent Cr and seven Ge atoms. Both Sc–Cr bond lengths are 2.87 Å. There are a spread of Sc–Ge bond distances ranging from 2.85–3.20 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.61–2.99 Å. In the third Sc site, Sc is bonded to seven Ge atoms to form distorted ScGe7 pentagonal bipyramids that share an edgeedge with one ScGe7 pentagonal bipyramid and faces with two equivalent ScCrGe6 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.63–2.97 Å. In the fourth Sc site, Sc is bonded to one Cr and six Ge atoms to form distorted ScCrGe6 pentagonal bipyramids that share an edgeedge with one ScCrGe6 pentagonal bipyramid and faces with two equivalent ScGe7 pentagonal bipyramids. The Sc–Cr bond length is 2.77 Å. There are a spread of Sc–Ge bond distances ranging from 2.64–2.97 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 11-coordinate geometry to three Sc, four equivalent Cr, and four Ge atoms. All Cr–Cr bond lengths are 2.70 Å. There are two shorter (2.48 Å) and two longer (2.57 Å) Cr–Ge bond lengths. In the second Cr site, Cr is bonded in a 6-coordinate geometry to one Cr and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.53–2.81 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, four equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent Cr atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to six Sc, two equivalent Cr, and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.66 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six Sc, three Cr, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the sixth Ge site, Ge is bonded in a 11-coordinate geometry to three Sc, six Cr, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11(AlGe4)2 by Materials Project

Sc11(AlGe4)2 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 to seven Ge atoms to form a mixture of distorted edge, corner, and face-sharing ScGe7 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.75–3.14 Å. In the second Sc site, Sc is bonded in a 5-coordinate geometry to two equivalent Al and five Ge atoms. Both Sc–Al bond lengths are 2.99 Å. There are a spread of Sc–Ge bond distances ranging from 2.74–2.80 Å. In the third Sc site, Sc is bonded in a 7-coordinate geometry to one Al and six Ge atoms. The Sc–Al bond length is 2.97 Å. There are a spread of Sc–Ge bond distances ranging from 2.61–3.16 Å. In the fourth Sc site, Sc is bonded in a 5-coordinate geometry to four equivalent Al and five Ge atoms. All Sc–Al bond lengths are 3.16 Å. There are four shorter (3.01 Å) and one longer (3.20 Å) Sc–Ge bond lengths. Al is bonded in a 11-coordinate geometry to seven Sc, two equivalent Al, and two equivalent Ge atoms. Both Al–Al bond lengths are 2.66 Å. Both Al–Ge bond lengths are 2.80 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to nine Sc atoms. In the second Ge site, Ge is bonded in a 8-coordinate geometry to eight Sc atoms. In the third Ge site, Ge is bonded in a 10-coordinate geometry to eight Sc, one Al, and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗