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DOE OSTI2020

Materials Data on Sc44Ru7 by Materials Project

Sc44Ru7 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are eleven inequivalent Sc sites. In the first Sc site, Sc is bonded in a distorted single-bond geometry to five Sc and one Ru atom. There are a spread of Sc–Sc bond distances ranging from 3.23–3.43 Å. The Sc–Ru bond length is 2.77 Å. In the second Sc site, Sc is bonded in a distorted single-bond geometry to two equivalent Sc and two Ru atoms. Both Sc–Sc bond lengths are 3.12 Å. There are one shorter (2.67 Å) and one longer (3.15 Å) Sc–Ru bond lengths. In the third Sc site, Sc is bonded in a 2-coordinate geometry to four Sc and two Ru atoms. There are two shorter (3.32 Å) and two longer (3.41 Å) Sc–Sc bond lengths. There are one shorter (3.03 Å) and one longer (3.12 Å) Sc–Ru bond lengths. In the fourth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Ru atoms. Both Sc–Ru bond lengths are 2.95 Å. In the fifth Sc site, Sc is bonded in a 3-coordinate geometry to three equivalent Sc and three equivalent Ru atoms. All Sc–Sc bond lengths are 3.34 Å. All Sc–Ru bond lengths are 2.98 Å. In the sixth Sc site, Sc is bonded to twelve Sc atoms to form distorted ScSc12 cuboctahedra that share edges with three equivalent RuSc12 cuboctahedra and faces with three equivalent ScSc12 cuboctahedra. There are three shorter (3.28 Å) and three longer (3.62 Å) Sc–Sc bond lengths. In the seventh Sc site, Sc is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sc and three equivalent Ru atoms. All Sc–Sc bond lengths are 3.27 Å. All Sc–Ru bond lengths are 2.98 Å. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to twelve Sc and two equivalent Ru atoms. There are two shorter (3.17 Å) and two longer (3.26 Å) Sc–Sc bond lengths. Both Sc–Ru bond lengths are 3.32 Å. In the ninth Sc site, Sc is bonded in a 12-coordinate geometry to twelve Sc and two equivalent Ru atoms. There are one shorter (3.05 Å) and two longer (3.69 Å) Sc–Sc bond lengths. Both Sc–Ru bond lengths are 3.42 Å. In the tenth Sc site, Sc is bonded in a trigonal planar geometry to three equivalent Sc and three equivalent Ru atoms. All Sc–Ru bond lengths are 2.71 Å. In the eleventh Sc site, Sc is bonded in a 1-coordinate geometry to one Sc and two Ru atoms. There are one shorter (2.80 Å) and one longer (3.13 Å) Sc–Ru bond lengths. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded to twelve Sc atoms to form RuSc12 cuboctahedra that share corners with six RuSc12 cuboctahedra and edges with three equivalent ScSc12 cuboctahedra. In the second Ru site, Ru is bonded in a 12-coordinate geometry to twelve Sc atoms. In the third Ru site, Ru is bonded to twelve Sc atoms to form a mixture of distorted corner and face-sharing RuSc12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc36In5Co13 by Materials Project

Sc36Co13In5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are twelve inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.58 Å) and one longer (2.81 Å) Sc–Co bond lengths. There are one shorter (2.92 Å) and one longer (3.11 Å) Sc–In bond lengths. In the second Sc site, Sc is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.58 Å) and one longer (2.83 Å) Sc–Co bond lengths. There are one shorter (2.93 Å) and one longer (3.11 Å) Sc–In bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.55–3.12 Å. The Sc–In bond length is 3.13 Å. In the fourth Sc site, Sc is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.59 Å) and one longer (2.87 Å) Sc–Co bond lengths. There are one shorter (2.93 Å) and one longer (3.11 Å) Sc–In bond lengths. In the fifth Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.55–3.15 Å. The Sc–In bond length is 3.16 Å. In the sixth Sc site, Sc is bonded in a 4-coordinate geometry to two Co and two In atoms. There are one shorter (2.62 Å) and one longer (2.79 Å) Sc–Co bond lengths. There are one shorter (2.95 Å) and one longer (3.10 Å) Sc–In bond lengths. In the seventh Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.54–2.76 Å. The Sc–In bond length is 3.15 Å. In the eighth Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.53–2.76 Å. The Sc–In bond length is 3.16 Å. In the ninth Sc site, Sc is bonded in a 4-coordinate geometry to three Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.54–2.73 Å. The Sc–In bond length is 3.16 Å. In the tenth Sc site, Sc is bonded in a 5-coordinate geometry to three Co and two In atoms. There are a spread of Sc–Co bond distances ranging from 2.73–2.96 Å. There are one shorter (3.02 Å) and one longer (3.33 Å) Sc–In bond lengths. In the eleventh Sc site, Sc is bonded in a 4-coordinate geometry to four Co and one In atom. There are a spread of Sc–Co bond distances ranging from 2.77–2.91 Å. The Sc–In bond length is 3.47 Å. In the twelfth Sc site, Sc is bonded in a 5-coordinate geometry to three Co and two In atoms. There are a spread of Sc–Co bond distances ranging from 2.76–2.96 Å. There are one shorter (3.03 Å) and one longer (3.30 Å) Sc–In bond lengths. There are seven inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. The Co–Co bond length is 2.34 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. The Co–Co bond length is 2.34 Å. In the third Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. In the fourth Co site, Co is bonded in a body-centered cubic geometry to eight Sc atoms. In the fifth Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. The Co–Co bond length is 2.23 Å. In the sixth Co site, Co is bonded in a 2-coordinate geometry to eight Sc and one Co atom. In the seventh Co site, Co is bonded in a 9-coordinate geometry to eight Sc and one Co atom. The Co–Co bond length is 2.19 Å. There are three inequivalent In sites. In the first In site, In is bonded in a cuboctahedral geometry to twelve Sc atoms. In the second In site, In is bonded in a cuboctahedral geometry to twelve Sc atoms. In the third In site, In is bonded in a distorted body-centered cubic geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc8Te3 by Materials Project

Sc8Te3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are sixteen inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Te atoms. Both Sc–Te bond lengths are 3.00 Å. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Sc–Te bond lengths. In the third Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.98 Å) and two longer (3.01 Å) Sc–Te bond lengths. In the fourth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (2.96 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the fifth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.91 Å) and one longer (2.96 Å) Sc–Te bond lengths. In the sixth Sc site, Sc is bonded in a distorted rectangular see-saw-like geometry to four Te atoms. There are a spread of Sc–Te bond distances ranging from 2.95–3.13 Å. In the seventh Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are one shorter (2.96 Å) and two longer (3.00 Å) Sc–Te bond lengths. In the eighth Sc site, Sc is bonded in a distorted single-bond geometry to one Te atom. The Sc–Te bond length is 3.00 Å. In the ninth Sc site, Sc is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (2.92 Å) and one longer (2.93 Å) Sc–Te bond lengths. In the tenth Sc site, Sc is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Sc–Te bond lengths. In the eleventh Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.00 Å) and two longer (3.02 Å) Sc–Te bond lengths. In the twelfth Sc site, Sc is bonded in a 4-coordinate geometry to four Te atoms. There are two shorter (3.00 Å) and two longer (3.02 Å) Sc–Te bond lengths. In the thirteenth Sc site, Sc is bonded in a distorted L-shaped geometry to two Te atoms. There are one shorter (3.01 Å) and one longer (3.07 Å) Sc–Te bond lengths. In the fourteenth 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 2.97–3.15 Å. In the fifteenth Sc site, Sc is bonded in a 1-coordinate geometry to one Te atom. The Sc–Te bond length is 3.12 Å. In the sixteenth Sc site, Sc is bonded in a distorted linear geometry to two Te atoms. There are one shorter (2.95 Å) and one longer (2.98 Å) Sc–Te bond lengths. There are six 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 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. In the fourth Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms. In the fifth Te site, Te is bonded in a 9-coordinate geometry to nine Sc atoms. In the sixth Te site, Te is bonded in a 8-coordinate geometry to eight Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSc8Ga15Cu29 by Materials Project

MgSc8Cu29Ga15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Mg is bonded in a 3-coordinate geometry to three Sc, ten Cu, and one Ga atom. There are two shorter (3.00 Å) and one longer (3.04 Å) Mg–Sc bond lengths. There are a spread of Mg–Cu bond distances ranging from 2.48–3.26 Å. The Mg–Ga bond length is 2.91 Å. There are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to nine Cu and six Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.80–3.11 Å. There are a spread of Sc–Ga bond distances ranging from 2.93–3.30 Å. In the second Sc site, Sc is bonded in a 1-coordinate geometry to one Mg, eight Cu, and six Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.80–3.21 Å. There are a spread of Sc–Ga bond distances ranging from 2.85–3.15 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to six Cu and eight Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.92–3.24 Å. There are a spread of Sc–Ga bond distances ranging from 2.89–2.95 Å. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to six Cu and eight Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.95–3.25 Å. There are a spread of Sc–Ga bond distances ranging from 2.89–2.94 Å. In the fifth Sc site, Sc is bonded in a 8-coordinate geometry to fifteen Cu and two equivalent Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.82–3.32 Å. Both Sc–Ga bond lengths are 2.87 Å. In the sixth Sc site, Sc is bonded in a 8-coordinate geometry to one Mg, fourteen Cu, and two equivalent Ga atoms. There are a spread of Sc–Cu bond distances ranging from 2.78–3.24 Å. Both Sc–Ga bond lengths are 2.86 Å. There are nineteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.94 Å. There are a spread of Cu–Ga bond distances ranging from 2.57–2.98 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.90 Å. There are a spread of Cu–Ga bond distances ranging from 2.57–3.02 Å. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.49–2.94 Å. There are a spread of Cu–Ga bond distances ranging from 2.56–2.99 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, six Cu, and three Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.53–3.00 Å. There are a spread of Cu–Ga bond distances ranging from 2.58–3.02 Å. In the fifth Cu site, Cu is bonded in a 12-coordinate geometry to three Sc, five Cu, and five Ga atoms. There are a spread of Cu–Cu bond distances ranging from 2.71–3.17 Å. There are a spread of Cu–Ga bond distances ranging from 2.51–2.71 Å. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to one Mg, three Sc, four Cu, and five Ga atoms. There are one shorter (2.66 Å) and one longer (2.68 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.55–2.73 Å. In the seventh Cu site, Cu is bonded in a 1-coordinate geometry to one Mg, three Sc, four Cu, and four Ga atoms. There are one shorter (2.55 Å) and one longer (3.04 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.51–2.67 Å. In the eighth Cu site, Cu is bonded in a 11-coordinate geometry to one Mg, three Sc, five Cu, and four Ga atoms. There are one shorter (2.46 Å) and one longer (2.52 Å) Cu–Cu bond lengths. There are a spread of Cu–Ga bond distances ranging from 2.57–2.78 Å. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.40–2.78 Å. In the tenth Cu site, Cu is bonded in a 11-coordinate geometry to eleven Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.41–2.53 Å. In the eleventh Cu site, Cu is bonded in a 8-coordinate geometry to seven Cu and two Ga atoms. The Cu–Cu bond length is 2.96 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Cu–Ga bond lengths. In the twelfth Cu site, Cu is bonded in a 1-coordinate geometry to three Sc, seven Cu, and one Ga atom. There are one shorter (2.92 Å) and one longer (3.04 Å) Cu–Cu bond lengths. The Cu–Ga bond length is 2.33 Å. In the thirteenth Cu site, Cu is bonded in a 11-coordinate geometry to one Mg, three Sc, six Cu, and one Ga atom. The Cu–Cu bond length is 2.85 Å. The Cu–Ga bond length is 2.33 Å. In the fourteenth Cu site, Cu is bonded in a 1-coordinate geometry to one Mg, three Sc, and seven Cu atoms. The Cu–Cu bond length is 2.95 Å. In the fifteenth Cu site, Cu is bonded in a 11-coordinate geometry to one Mg, three Sc, and seven Cu atoms. The Cu–Cu bond length is 2.49 Å. In the sixteenth Cu site, Cu is bonded in a 12-coordinate geometry to two Sc and ten Cu atoms. Both Cu–Cu bond lengths are 2.54 Å. In the seventeenth Cu site, Cu is bonded in a 12-coordinate geometry to two Sc and eight Cu atoms. Both Cu–Cu bond lengths are 2.54 Å. In the eighteenth Cu site, Cu is bonded in a 6-coordinate geometry to four Sc, seven Cu, and two Ga atoms. The Cu–Cu bond length is 2.73 Å. There are one shorter (2.45 Å) and one longer (2.48 Å) Cu–Ga bond lengths. In the nineteenth Cu site, Cu is bonded in a 8-coordinate geometry to one Mg, three Sc, seven Cu, and one Ga atom. The Cu–Ga bond length is 2.52 Å. There are thirteen inequivalent Ga sites. In the first Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.78 Å. In the second Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.80 Å. In the third Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.70 Å. In the fourth Ga site, Ga is bonded to three Sc, four Cu, and five Ga atoms to form distorted GaSc3Ga5Cu4 cuboctahedra that share corners with three GaSc3Ga5Cu4 cuboctahedra, an edgeedge with one GaSc4Ga4Cu4 cuboctahedra, and faces with three GaSc3Ga5Cu4 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.47–2.76 Å. In the fifth Ga site, Ga is bonded in a 12-coordinate geometry to three Sc, five Cu, and four Ga atoms. There are one shorter (2.64 Å) and one longer (2.76 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 12-coordinate geometry to three Sc, five Cu, and four Ga atoms. There are one shorter (2.63 Å) and one longer (2.80 Å) Ga–Ga bond lengths. In the seventh Ga site, Ga is bonded in a 6-coordinate geometry to four Sc, six Cu, and three Ga atoms. The Ga–Ga bond length is 2.77 Å. In the eighth Ga site, Ga is bonded in a 6-coordinate geometry to four Sc, six Cu, and three Ga atoms. In the ninth Ga site, Ga is bonded to four Sc, four Cu, and four Ga atoms to form a mixture of corner, edge, and face-sharing GaSc4Ga4Cu4 cuboctahedra. There are one shorter (2.37 Å) and one longer (2.38 Å) Ga–Ga bond lengths. In the tenth Ga site, Ga is bonded to four Sc, four Cu, and four Ga atoms to form a mixture of corner, edge, and face-sharing GaSc4Ga4Cu4 cuboctahedra. Both Ga–Ga bond lengths are 2.38 Å. In the eleventh Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sc, four Cu, and six Ga atoms. In the twelfth Ga site, Ga is bonded in a 12-coordinate geometry to two equivalent Sc, four Cu, and six Ga atoms. In the thirteenth Ga site, Ga is bonded in a distorted body-centered cubic geometry to one Mg and seven Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc39N34 by Materials Project

(Sc3N2)2(Sc2N)2Sc29N28 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Sc29N28 sheet oriented in the (0, 0, 1) direction; two Sc2N sheets oriented in the (0, 0, 1) direction; and two Sc3N2 sheets oriented in the (0, 0, 1) direction. In the Sc29N28 sheet, there are eight inequivalent Sc+2.62+ sites. In the first Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.15 Å. In the second Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.20 Å) and three longer (2.36 Å) Sc–N bond lengths. In the third Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are three shorter (2.24 Å) and three longer (2.31 Å) Sc–N bond lengths. In the fourth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are three shorter (2.25 Å) and three longer (2.29 Å) Sc–N bond lengths. In the fifth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.26 Å) and three longer (2.28 Å) Sc–N bond lengths. In the sixth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.27 Å. In the seventh Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.27 Å. In the eighth Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing ScN6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–N bond lengths are 2.27 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the third N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the fourth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fifth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh N3- site, N3- is bonded to six equivalent Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. All N–Sc bond lengths are 2.27 Å. In each Sc2N sheet, there are two inequivalent Sc+2.62+ sites. In the first Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.22 Å. In the second Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.22 Å. N3- is bonded to six Sc+2.62+ atoms to form edge-sharing NSc6 octahedra. In each Sc3N2 sheet, there are three inequivalent Sc+2.62+ sites. In the first Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.18 Å. In the second Sc+2.62+ site, Sc+2.62+ is bonded to six N3- atoms to form edge-sharing ScN6 octahedra. All Sc–N bond lengths are 2.30 Å. In the third Sc+2.62+ site, Sc+2.62+ is bonded in a distorted T-shaped geometry to three equivalent N3- atoms. All Sc–N bond lengths are 2.18 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second N3- site, N3- is bonded to six Sc+2.62+ atoms to form a mixture of edge and corner-sharing NSc6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4GdSc15(BO3)20 by Materials Project

GdLa4Sc15(BO3)20 is Calcite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Gd is bonded in a 6-coordinate geometry to six O atoms. All Gd–O bond lengths are 2.43 Å. There are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.48–2.50 Å. In the second La site, La is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.48 Å) and two longer (2.49 Å) La–O bond lengths. There are seven inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the second Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the third Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.11–2.15 Å. In the fourth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the fifth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the sixth Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. In the seventh Sc site, Sc is bonded to six O atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. There are ten inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. The O–Sc bond length is 2.14 Å. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sc and one B atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. The O–Sc bond length is 2.15 Å. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Sc and one B atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. The O–B bond length is 1.38 Å. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. The O–Sc bond length is 2.08 Å. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Gd, one Sc, and one B atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one La, one Sc, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScMnCr by Materials Project

ScCrMn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cr, and five Mn atoms. There are three shorter (3.05 Å) and one longer (3.06 Å) Sc–Sc bond lengths. There are four shorter (2.92 Å) and three longer (2.93 Å) Sc–Cr bond lengths. There are a spread of Sc–Mn bond distances ranging from 2.83–2.93 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. There are one shorter (2.94 Å) and two longer (3.05 Å) Sc–Sc bond lengths. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. All Sc–Sc bond lengths are 3.05 Å. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cr, and five Mn atoms. Both Sc–Sc bond lengths are 3.05 Å. There are four shorter (2.92 Å) and three longer (2.93 Å) Sc–Cr bond lengths. There are a spread of Sc–Mn bond distances ranging from 2.83–2.93 Å. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cr, and five Mn atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Sc–Sc bond lengths. There are four shorter (2.92 Å) and three longer (2.93 Å) Sc–Cr bond lengths. There are a spread of Sc–Mn bond distances ranging from 2.83–2.93 Å. In the sixth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. The Sc–Sc bond length is 2.94 Å. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. In the seventh Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cr, and seven Mn atoms. There are a spread of Sc–Cr bond distances ranging from 2.89–2.93 Å. There are three shorter (2.89 Å) and four longer (2.90 Å) Sc–Mn bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to six Sc, two equivalent Cr, and four Mn atoms to form CrSc6Mn4Cr2 cuboctahedra that share corners with four equivalent CrSc6Mn2Cr4 cuboctahedra, corners with eight MnSc6Cr6 cuboctahedra, edges with six equivalent CrSc6Mn4Cr2 cuboctahedra, faces with eight CrSc6Mn4Cr2 cuboctahedra, and faces with twelve MnSc6Cr6 cuboctahedra. Both Cr–Cr bond lengths are 2.51 Å. There are a spread of Cr–Mn bond distances ranging from 2.45–2.50 Å. In the second Cr site, Cr is bonded to six Sc, four Cr, and two equivalent Mn atoms to form CrSc6Mn2Cr4 cuboctahedra that share corners with eight CrSc6Mn4Cr2 cuboctahedra, corners with ten MnSc6Mn4Cr2 cuboctahedra, edges with two equivalent CrSc6Mn2Cr4 cuboctahedra, edges with four equivalent MnSc6Mn4Cr2 cuboctahedra, faces with eight MnSc6Cr6 cuboctahedra, and faces with ten CrSc6Mn4Cr2 cuboctahedra. There are one shorter (2.45 Å) and one longer (2.54 Å) Cr–Cr bond lengths. There are one shorter (2.43 Å) and one longer (2.55 Å) Cr–Mn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded to six Sc and six Cr atoms to form MnSc6Cr6 cuboctahedra that share corners with four equivalent CrSc6Mn4Cr2 cuboctahedra, corners with fourteen MnSc6Cr6 cuboctahedra, edges with six MnSc6Cr6 cuboctahedra, faces with four equivalent MnSc6Mn4Cr2 cuboctahedra, and faces with fourteen CrSc6Mn4Cr2 cuboctahedra. In the second Mn site, Mn is bonded to six Sc, two equivalent Cr, and four Mn atoms to form MnSc6Mn4Cr2 cuboctahedra that share corners with eight MnSc6Cr6 cuboctahedra, corners with ten CrSc6Mn4Cr2 cuboctahedra, edges with two equivalent MnSc6Mn4Cr2 cuboctahedra, edges with four equivalent CrSc6Mn2Cr4 cuboctahedra, faces with eight CrSc6Mn4Cr2 cuboctahedra, and faces with ten MnSc6Cr6 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.56 Å. In the third Mn site, Mn is bonded to six Sc, two equivalent Cr, and four equivalent Mn atoms to form MnSc6Mn4Cr2 cuboctahedra that share corners with six MnSc6Cr6 cuboctahedra, corners with twelve CrSc6Mn4Cr2 cuboctahedra, edges with six MnSc6Cr6 cuboctahedra, faces with eight equivalent MnSc6Mn4Cr2 cuboctahedra, and faces with ten CrSc6Mn4Cr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5(In2Ni)2 by Materials Project

Sc5(NiIn2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Ni and six In atoms. There are one shorter (2.62 Å) and one longer (2.68 Å) Sc–Ni bond lengths. There are a spread of Sc–In bond distances ranging from 3.09–3.65 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Ni and six In atoms. There are one shorter (2.63 Å) and one longer (2.66 Å) Sc–Ni bond lengths. There are a spread of Sc–In bond distances ranging from 3.09–3.66 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Ni and six In atoms. There are one shorter (2.65 Å) and one longer (2.67 Å) Sc–Ni bond lengths. There are a spread of Sc–In bond distances ranging from 3.10–3.66 Å. In the fourth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Ni and six In atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Sc–Ni bond lengths. There are a spread of Sc–In bond distances ranging from 3.10–3.66 Å. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to eight In atoms. There are a spread of Sc–In bond distances ranging from 3.25–3.50 Å. In the sixth Sc site, Sc is bonded in a 10-coordinate geometry to four Ni and six In atoms. There are a spread of Sc–Ni bond distances ranging from 2.86–3.01 Å. There are a spread of Sc–In bond distances ranging from 3.17–3.46 Å. In the seventh Sc site, Sc is bonded in a 10-coordinate geometry to four Ni and six In atoms. There are a spread of Sc–Ni bond distances ranging from 2.90–3.00 Å. There are a spread of Sc–In bond distances ranging from 3.18–3.44 Å. In the eighth Sc site, Sc is bonded in a 10-coordinate geometry to four Ni and six In atoms. There are a spread of Sc–Ni bond distances ranging from 2.90–3.01 Å. There are a spread of Sc–In bond distances ranging from 3.16–3.46 Å. In the ninth Sc site, Sc is bonded in a 12-coordinate geometry to eight In atoms. There are a spread of Sc–In bond distances ranging from 3.30–3.51 Å. In the tenth Sc site, Sc is bonded in a 10-coordinate geometry to four Ni and six In atoms. There are a spread of Sc–Ni bond distances ranging from 2.86–3.01 Å. There are a spread of Sc–In bond distances ranging from 3.19–3.44 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to six Sc and three In atoms. There are a spread of Ni–In bond distances ranging from 2.94–3.23 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to six Sc and three In atoms. There are two shorter (2.94 Å) and one longer (3.23 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 2-coordinate geometry to six Sc and three In atoms. There are a spread of Ni–In bond distances ranging from 2.93–3.25 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are a spread of Ni–In bond distances ranging from 2.92–3.25 Å. There are eight inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Sc, one Ni, and one In atom. The In–In bond length is 3.40 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Sc, one Ni, and one In atom. The In–In bond length is 3.41 Å. In the third In site, In is bonded in a 11-coordinate geometry to eight Sc, two Ni, and one In atom. The In–In bond length is 3.41 Å. In the fourth In site, In is bonded in a 11-coordinate geometry to eight Sc, two Ni, and one In atom. In the fifth In site, In is bonded in a 10-coordinate geometry to eight Sc, one Ni, and one In atom. In the sixth In site, In is bonded in a 11-coordinate geometry to eight Sc, two Ni, and one In atom. The In–In bond length is 3.40 Å. In the seventh In site, In is bonded in a 11-coordinate geometry to eight Sc, two Ni, and one In atom. In the eighth In site, In is bonded in a 10-coordinate geometry to eight Sc, one Ni, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc9Ni5Ge8 by Materials Project

Sc9Ni5Ge8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sc sites. In the first Sc site, Sc is bonded in a 5-coordinate geometry to three Ni and five Ge atoms. There are a spread of Sc–Ni bond distances ranging from 3.04–3.32 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.87 Å. In the second Sc site, Sc is bonded in a 12-coordinate geometry to six Ni and six Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.89–2.97 Å. There are two shorter (2.78 Å) and four longer (2.88 Å) Sc–Ge bond lengths. In the third Sc site, Sc is bonded in a 5-coordinate geometry to three Ni and five Ge atoms. There are a spread of Sc–Ni bond distances ranging from 3.08–3.29 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.86 Å. In the fourth Sc site, Sc is bonded in a 10-coordinate geometry to four Ni and six Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.96–3.12 Å. There are a spread of Sc–Ge bond distances ranging from 2.81–2.95 Å. In the fifth Sc site, Sc is bonded in a 5-coordinate geometry to three Ni and five Ge atoms. There are a spread of Sc–Ni bond distances ranging from 3.05–3.29 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.86 Å. In the sixth Sc site, Sc is bonded in a 5-coordinate geometry to three Ni and five Ge atoms. There are a spread of Sc–Ni bond distances ranging from 3.07–3.28 Å. There are a spread of Sc–Ge bond distances ranging from 2.70–2.86 Å. In the seventh Sc site, Sc is bonded in a 10-coordinate geometry to four Ni and six Ge atoms. There are a spread of Sc–Ni bond distances ranging from 3.00–3.13 Å. There are a spread of Sc–Ge bond distances ranging from 2.82–2.94 Å. In the eighth Sc site, Sc is bonded in a 12-coordinate geometry to six Ni and six Ge atoms. There are a spread of Sc–Ni bond distances ranging from 2.89–2.96 Å. There are a spread of Sc–Ge bond distances ranging from 2.77–2.88 Å. In the ninth Sc site, Sc is bonded in a rectangular see-saw-like geometry to four Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.81–2.84 Å. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.46 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.46 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to six Sc and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.46 Å. In the fourth Ni site, Ni is bonded to eight Sc and four Ge atoms to form distorted face-sharing NiSc8Ge4 cuboctahedra. There are three shorter (2.59 Å) and one longer (2.61 Å) Ni–Ge bond lengths. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ge atoms. There are a spread of Ni–Ge bond distances ranging from 2.32–2.46 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to five Sc, three Ni, 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 seven Sc and two equivalent Ni atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to seven Sc and two Ni atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc, three Ni, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to seven Sc and two equivalent Ni atoms. In the sixth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc, three Ni, and one Ge atom. In the seventh Ge site, Ge is bonded in a 9-coordinate geometry to seven Sc and two Ni atoms. In the eighth Ge site, Ge is bonded in a 9-coordinate geometry to five Sc, three Ni, and one Ge atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Sc by Materials Project

Mg7Sc is alpha La-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are twenty-five inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with twelve equivalent MgMg12 cuboctahedra, edges with twenty-four MgMg10Sc2 cuboctahedra, faces with six equivalent ScMg12 cuboctahedra, and faces with twelve MgMg10Sc2 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the fifth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the sixth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the seventh Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the eighth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the ninth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the tenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the eleventh Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the twelfth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the thirteenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the fourteenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the fifteenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the sixteenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the seventeenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the eighteenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the nineteenth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the twentieth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the twenty-first Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the twenty-second Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the twenty-third Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the twenty-fourth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. In the twenty-fifth Mg site, Mg is bonded to ten Mg and two equivalent Sc atoms to form MgMg10Sc2 cuboctahedra that share corners with twelve MgMg10Sc2 cuboctahedra, edges with four equivalent ScMg12 cuboctahedra, edges with twenty MgMg12 cuboctahedra, faces with two equivalent ScMg12 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.20 Å. Both Mg–Sc bond lengths are 3.20 Å. Sc is bonded to twelve Mg atoms to form ScMg12 cuboctahedra that share corners with twelve equivalent ScMg12 cuboctahedra, edges with twenty-four MgMg10Sc2 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(Ga4Fe5)4 by Materials Project

Sc3(Fe5Ga4)4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Sc–Fe bond distances ranging from 3.16–3.33 Å. There are a spread of Sc–Ga bond distances ranging from 2.77–2.97 Å. In the second Sc site, Sc is bonded to ten Fe and eight Ga atoms to form distorted ScGa8Fe10 hexagonal bipyramids that share a cornercorner with one FeSc2Ga5Fe5 cuboctahedra, corners with four equivalent ScGa8Fe10 hexagonal bipyramids, edges with two equivalent FeScGa6Fe4 cuboctahedra, faces with twenty-two FeScGa6Fe4 cuboctahedra, and faces with two equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Sc–Fe bond distances ranging from 3.20–3.30 Å. There are a spread of Sc–Ga bond distances ranging from 2.76–2.94 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to fourteen Fe and six Ga atoms. There are a spread of Sc–Fe bond distances ranging from 3.16–3.31 Å. There are a spread of Sc–Ga bond distances ranging from 2.80–2.99 Å. There are fourteen inequivalent Fe sites. In the first Fe site, Fe is bonded to one Sc, four Fe, and six Ga atoms to form distorted FeScGa6Fe4 cuboctahedra that share corners with fifteen FeScGa6Fe4 cuboctahedra, edges with seven FeSc2Ga6Fe4 cuboctahedra, an edgeedge with one ScGa8Fe10 hexagonal bipyramid, faces with seven FeScGa6Fe4 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are a spread of Fe–Fe bond distances ranging from 2.49–2.51 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.57 Å. In the second Fe site, Fe is bonded to two Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with thirteen FeSc2Ga5Fe5 cuboctahedra, edges with six FeSc2Ga6Fe4 cuboctahedra, faces with twelve FeSc2Ga5Fe5 cuboctahedra, and faces with two equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Fe bond distances ranging from 2.42–2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.60 Å. In the third Fe site, Fe is bonded to two Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, edges with seven FeSc2Ga5Fe5 cuboctahedra, and faces with twelve FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.53 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.59 Å. In the fourth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.53 Å. There are a spread of Fe–Ga bond distances ranging from 2.54–2.58 Å. In the fifth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with seventeen FeScGa6Fe4 cuboctahedra, edges with six FeScGa6Fe4 cuboctahedra, faces with eight FeSc2Ga5Fe5 cuboctahedra, and faces with four equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Fe bond distances ranging from 2.47–2.52 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.61 Å. In the sixth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.43–2.54 Å. There are a spread of Fe–Ga bond distances ranging from 2.53–2.59 Å. In the seventh Fe site, Fe is bonded to two equivalent Sc, six Fe, and four Ga atoms to form distorted FeSc2Ga4Fe6 cuboctahedra that share corners with twelve FeSc2Ga5Fe5 cuboctahedra, edges with six FeSc2Ga5Fe5 cuboctahedra, faces with fourteen FeSc2Ga5Fe5 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are one shorter (2.79 Å) and one longer (2.80 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.64–2.67 Å. In the eighth Fe site, Fe is bonded to two equivalent Sc, six Fe, and four Ga atoms to form distorted FeSc2Ga4Fe6 cuboctahedra that share corners with twelve FeScGa6Fe4 cuboctahedra, edges with six FeSc2Ga4Fe6 cuboctahedra, and faces with fourteen FeSc2Ga5Fe5 cuboctahedra. There are one shorter (2.77 Å) and one longer (2.83 Å) Fe–Fe bond lengths. There are a spread of Fe–Ga bond distances ranging from 2.64–2.67 Å. In the ninth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeScGa6Fe4 cuboctahedra, edges with nine FeScGa6Fe4 cuboctahedra, faces with seven FeScGa6Fe4 cuboctahedra, and faces with three equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Ga bond distances ranging from 2.54–2.59 Å. In the tenth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeSc2Ga5Fe5 cuboctahedra, edges with seven FeSc2Ga5Fe5 cuboctahedra, faces with twelve FeSc2Ga5Fe5 cuboctahedra, and a faceface with one ScGa8Fe10 hexagonal bipyramid. There are a spread of Fe–Ga bond distances ranging from 2.51–2.63 Å. In the eleventh Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, edges with seven FeScGa6Fe4 cuboctahedra, and faces with twelve FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.51–2.64 Å. In the twelfth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form distorted FeSc2Ga5Fe5 cuboctahedra that share corners with sixteen FeScGa6Fe4 cuboctahedra, a cornercorner with one ScGa8Fe10 hexagonal bipyramid, edges with seven FeSc2Ga5Fe5 cuboctahedra, and faces with ten FeScGa6Fe4 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.52–2.60 Å. In the thirteenth Fe site, Fe is bonded to two equivalent Sc, four Fe, and six Ga atoms to form distorted FeSc2Ga6Fe4 cuboctahedra that share corners with fourteen FeScGa6Fe4 cuboctahedra, edges with five FeSc2Ga6Fe4 cuboctahedra, faces with eleven FeSc2Ga5Fe5 cuboctahedra, and faces with three equivalent ScGa8Fe10 hexagonal bipyramids. There are a spread of Fe–Ga bond distances ranging from 2.53–2.62 Å. In the fourteenth Fe site, Fe is bonded to two equivalent Sc, five Fe, and five Ga atoms to form a mixture of distorted corner, edge, and face-sharing FeSc2Ga5Fe5 cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.51–2.63 Å. There are sixteen inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. There are one shorter (2.73 Å) and two longer (2.88 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, eight Fe, and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, eight Fe, and one Ga atom. The Ga–Ga bond length is 2.73 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.89 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to one Sc, six Fe, and three Ga atoms. Both Ga–Ga bond lengths are 2.90 Å. In the seventh Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, six Fe, and one Ga atom. The Ga–Ga bond length is 3.02 Å. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, seven Fe, and one Ga atom. The Ga–Ga bond length is 2.81 Å. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. The Ga–Ga bond length is 2.80 Å. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to one Sc, six Fe, and one Ga atom. In the eleventh Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. In the twelfth Ga site, Ga is bonded in a 9-coordinate geometry to one Sc, seven Fe, and one Ga atom. In the thirteenth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the fourteenth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the fifteenth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms. In the sixteenth Ga site, Ga is bonded in a 8-coordinate geometry to two equivalent Sc, six Fe, and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4B12Rh17 by Materials Project

Sc4Rh17B12 is alpha Pu-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to twelve Rh and six B atoms. There are a spread of Sc–Rh bond distances ranging from 2.66–3.33 Å. There are a spread of Sc–B bond distances ranging from 2.70–2.89 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.53 Å) and one longer (2.56 Å) Sc–B bond lengths. In the third Sc site, Sc is bonded in a 3-coordinate geometry to twelve Rh and six B atoms. There are a spread of Sc–Rh bond distances ranging from 2.71–3.10 Å. There are a spread of Sc–B bond distances ranging from 2.67–2.99 Å. In the fourth Sc site, Sc is bonded in a 2-coordinate geometry to one Rh and one B atom. The Sc–Rh bond length is 2.71 Å. The Sc–B bond length is 2.63 Å. There are seventeen inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four Sc and three B atoms. There are a spread of Rh–B bond distances ranging from 2.12–2.18 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.36 Å. In the third Rh site, Rh is bonded in a 3-coordinate geometry to one Sc and three B atoms. There are a spread of Rh–B bond distances ranging from 2.14–2.17 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.24 Å. In the fifth Rh site, Rh is bonded in a 4-coordinate geometry to four B atoms. There are a spread of Rh–B bond distances ranging from 2.14–2.24 Å. In the sixth Rh site, Rh is bonded in a 3-coordinate geometry to one Sc and three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.16 Å. In the seventh Rh site, Rh is bonded in a 6-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.19–2.27 Å. In the eighth Rh site, Rh is bonded in a 4-coordinate geometry to two Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.18 Å. In the ninth Rh site, Rh is bonded in a 4-coordinate geometry to two Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.13–2.22 Å. In the tenth Rh site, Rh is bonded in a 5-coordinate geometry to two Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.14–2.33 Å. In the eleventh Rh site, Rh is bonded in a 5-coordinate geometry to two Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.12–2.36 Å. In the twelfth Rh site, Rh is bonded in a distorted trigonal pyramidal geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.13–2.16 Å. In the thirteenth Rh site, Rh is bonded in a 4-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.19 Å. In the fourteenth Rh site, Rh is bonded in a 4-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.28 Å. In the fifteenth Rh site, Rh is bonded in a 6-coordinate geometry to two equivalent Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.16–2.42 Å. In the sixteenth Rh site, Rh is bonded in a 4-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.23 Å. In the seventeenth Rh site, Rh is bonded in a 4-coordinate geometry to one Sc and four B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.25 Å. There are twelve inequivalent B sites. In the first B site, B is bonded in a 7-coordinate geometry to one Sc and six Rh atoms. In the second B site, B is bonded in a 7-coordinate geometry to one Sc, five Rh, and one B atom. The B–B bond length is 1.87 Å. In the third B site, B is bonded in a 6-coordinate geometry to two equivalent Sc and six Rh atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to five Rh and one B atom. In the fifth B site, B is bonded in a 8-coordinate geometry to two Sc and six Rh atoms. In the sixth B site, B is bonded in a 6-coordinate geometry to two Sc and five Rh atoms. In the seventh B site, B is bonded in a 6-coordinate geometry to two Sc and five Rh atoms. In the eighth B site, B is bonded in a 6-coordinate geometry to two Sc and five Rh atoms. In the ninth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the tenth B site, B is bonded in a 6-coordinate geometry to five Rh and one B atom. The B–B bond length is 1.89 Å. In the eleventh B site, B is bonded in a 7-coordinate geometry to one Sc, five Rh, and one B atom. In the twelfth B site, B is bonded in a 8-coordinate geometry to two Sc and six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScAlCu by Materials Project

AlCuSc crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are five inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cu, and seven Al atoms. There are a spread of Sc–Sc bond distances ranging from 3.15–3.30 Å. There are a spread of Sc–Cu bond distances ranging from 2.93–3.11 Å. There are five shorter (3.06 Å) and two longer (3.09 Å) Sc–Al bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cu, and five Al atoms. There are one shorter (3.08 Å) and two longer (3.19 Å) Sc–Sc bond lengths. There are a spread of Sc–Cu bond distances ranging from 3.02–3.05 Å. There are a spread of Sc–Al bond distances ranging from 2.98–3.08 Å. In the third Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, five Cu, and seven Al atoms. Both Sc–Sc bond lengths are 3.19 Å. There are a spread of Sc–Cu bond distances ranging from 2.93–3.11 Å. There are five shorter (3.06 Å) and two longer (3.09 Å) Sc–Al bond lengths. In the fourth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cu, and five Al atoms. There are one shorter (3.08 Å) and one longer (3.15 Å) Sc–Sc bond lengths. There are a spread of Sc–Cu bond distances ranging from 3.02–3.05 Å. There are a spread of Sc–Al bond distances ranging from 2.98–3.08 Å. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to four Sc, seven Cu, and five Al atoms. There are a spread of Sc–Cu bond distances ranging from 3.02–3.05 Å. There are a spread of Sc–Al bond distances ranging from 2.98–3.08 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six Sc and six Al atoms to form distorted CuSc6Al6 cuboctahedra that share corners with four equivalent AlSc6Al2Cu4 cuboctahedra, corners with fourteen CuSc6Al6 cuboctahedra, edges with six CuSc6Al6 cuboctahedra, faces with four equivalent CuSc6Al2Cu4 cuboctahedra, and faces with fourteen AlSc6Al2Cu4 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.53–2.66 Å. In the second Cu site, Cu is bonded to six Sc, four Cu, and two equivalent Al atoms to form distorted CuSc6Al2Cu4 cuboctahedra that share corners with eight CuSc6Al6 cuboctahedra, corners with ten AlSc6Al2Cu4 cuboctahedra, edges with two equivalent CuSc6Al2Cu4 cuboctahedra, edges with four equivalent AlSc6Al4Cu2 cuboctahedra, faces with eight AlSc6Al2Cu4 cuboctahedra, and faces with ten CuSc6Al6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.52–2.71 Å. Both Cu–Al bond lengths are 2.53 Å. In the third Cu site, Cu is bonded to six Sc, four equivalent Cu, and two equivalent Al atoms to form distorted CuSc6Al2Cu4 cuboctahedra that share corners with six CuSc6Al6 cuboctahedra, corners with twelve AlSc6Al2Cu4 cuboctahedra, edges with six CuSc6Al6 cuboctahedra, faces with eight equivalent CuSc6Al2Cu4 cuboctahedra, and faces with ten AlSc6Al2Cu4 cuboctahedra. Both Cu–Al bond lengths are 2.54 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six Sc, four Cu, and two equivalent Al atoms to form distorted AlSc6Al2Cu4 cuboctahedra that share corners with four equivalent AlSc6Al4Cu2 cuboctahedra, corners with eight CuSc6Al6 cuboctahedra, edges with six equivalent AlSc6Al2Cu4 cuboctahedra, faces with eight AlSc6Al2Cu4 cuboctahedra, and faces with twelve CuSc6Al6 cuboctahedra. Both Al–Al bond lengths are 2.70 Å. In the second Al site, Al is bonded to six Sc, two equivalent Cu, and four Al atoms to form distorted AlSc6Al4Cu2 cuboctahedra that share corners with eight AlSc6Al2Cu4 cuboctahedra, corners with ten CuSc6Al2Cu4 cuboctahedra, edges with two equivalent AlSc6Al4Cu2 cuboctahedra, edges with four equivalent CuSc6Al2Cu4 cuboctahedra, faces with eight CuSc6Al6 cuboctahedra, and faces with ten AlSc6Al2Cu4 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.71 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc3(Ga2Ni)2 by Materials Project

Sc3(NiGa2)2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 12-coordinate geometry to six Ni and six Ga atoms. There are three shorter (2.71 Å) and three longer (3.02 Å) Sc–Ni bond lengths. There are three shorter (2.83 Å) and three longer (3.22 Å) Sc–Ga bond lengths. In the second Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 2.73 Å. There are a spread of Sc–Ga bond distances ranging from 2.82–3.25 Å. In the third Sc site, Sc is bonded in a 9-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 2.72 Å. There are a spread of Sc–Ga bond distances ranging from 2.82–3.28 Å. In the fourth Sc site, Sc is bonded in a 6-coordinate geometry to six Ni and six Ga atoms. There are three shorter (2.72 Å) and three longer (3.03 Å) Sc–Ni bond lengths. There are three shorter (2.82 Å) and three longer (3.28 Å) Sc–Ga bond lengths. In the fifth Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 3.04 Å. There are six shorter (2.84 Å) and three longer (3.23 Å) Sc–Ga bond lengths. In the sixth Sc site, Sc is bonded in a 12-coordinate geometry to three equivalent Ni and nine Ga atoms. All Sc–Ni bond lengths are 3.06 Å. There are a spread of Sc–Ga bond distances ranging from 2.82–3.26 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. All Ni–Ni bond lengths are 2.51 Å. The Ni–Ga bond length is 2.64 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. There are three shorter (2.46 Å) and one longer (2.66 Å) Ni–Ga bond lengths. In the third Ni site, Ni is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. There are three shorter (2.46 Å) and one longer (2.63 Å) Ni–Ga bond lengths. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. The Ni–Ga bond length is 2.64 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. The Ga–Ga bond length is 2.92 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, three equivalent Ni, and one Ga atom. The Ga–Ga bond length is 2.90 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.55 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. All Ga–Ga bond lengths are 2.52 Å. In the fifth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc and four Ga atoms. All Ga–Ga bond lengths are 2.54 Å. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms. In the seventh Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms. In the eighth Ga site, Ga is bonded in a 10-coordinate geometry to six Sc, one Ni, and three equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Sc9Fe(SiO3)20 by Materials Project

Li10Sc9Fe(SiO3)20 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.10 Å) and two longer (2.12 Å) Li–O bond lengths. In the second Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.12 Å. In the third Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.13 Å. In the fourth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.13 Å. In the fifth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.13 Å. In the sixth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.11 Å) Li–O bond lengths. There are five inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.27 Å. In the second Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.29 Å. In the third Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.27 Å. In the fourth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.02–2.27 Å. In the fifth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.01–2.27 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ScO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.24 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There is one shorter (1.62 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 corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ScO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. There are thirty inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded to one Li, two Sc, and one Si atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. In the third O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one Si atom. In the sixth O site, O is bonded to one Li, two Sc, and one Si atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one Si atom. In the ninth O site, O is bonded to one Li, two Sc, and one Si atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. In the tenth O site, O is bonded to one Li, two Sc, and one Si atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one Si atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two Sc, and one Si atom. In the sixteenth O site, O is bonded to one Li, two Sc, and one Si atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded to one Li, two Sc, and one Si atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. In the twentieth O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded to one Li, two Sc, and one Si atom to form a mixture of distorted corner and edge-sharing OLiSc2Si trigonal pyramids. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the twenty-sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Sc, one Fe, and one Si atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-ninth O site, O is bonded to one Li, one Sc, one Fe, and one Si atom to form a mixture of distorted corner and edge-sharing OLiScFeSi trigonal pyramids. In the thirtieth O site, O is bonded in a distorted T-shaped geometry to one Li, one Sc, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc19(RuBr7)4 by Materials Project

Sc19(RuBr7)4 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Sc sites. In the first Sc site, Sc is bonded in a 6-coordinate geometry to one Ru and five Br atoms. The Sc–Ru bond length is 2.58 Å. There are a spread of Sc–Br bond distances ranging from 2.68–3.15 Å. In the second Sc site, Sc is bonded in a 6-coordinate geometry to one Ru and five Br atoms. The Sc–Ru bond length is 2.54 Å. There are a spread of Sc–Br bond distances ranging from 2.78–3.19 Å. In the third Sc site, Sc is bonded in a 6-coordinate geometry to one Ru and five Br atoms. The Sc–Ru bond length is 2.53 Å. There are a spread of Sc–Br bond distances ranging from 2.80–3.18 Å. In the fourth Sc site, Sc is bonded to three equivalent Ru and three equivalent Br atoms to form edge-sharing ScRu3Br3 octahedra. All Sc–Ru bond lengths are 2.68 Å. All Sc–Br bond lengths are 2.90 Å. In the fifth Sc site, Sc is bonded to three Ru and three Br atoms to form edge-sharing ScRu3Br3 octahedra. There are one shorter (2.66 Å) and two longer (2.69 Å) Sc–Ru bond lengths. There are two shorter (2.92 Å) and one longer (2.93 Å) Sc–Br bond lengths. In the sixth Sc site, Sc is bonded to six Br atoms to form edge-sharing ScBr6 octahedra. There are a spread of Sc–Br bond distances ranging from 2.66–2.79 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded to six Sc atoms to form distorted edge-sharing RuSc6 octahedra. In the second Ru site, Ru is bonded to six Sc atoms to form distorted edge-sharing RuSc6 octahedra. There are eight 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 distorted see-saw-like geometry to four Sc atoms. In the third Br site, Br is bonded in a distorted see-saw-like geometry to four Sc atoms. In the fourth Br site, Br is bonded in a distorted see-saw-like geometry to four Sc atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three equivalent Sc atoms. In the sixth Br site, Br is bonded in an L-shaped geometry to two equivalent Sc atoms. In the seventh Br site, Br is bonded in a distorted L-shaped geometry to two equivalent Sc atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Ga9 by Materials Project

Sc11Ga9 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are eight inequivalent Sc sites. In the first Sc site, Sc is bonded in a 2-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.83–3.11 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.82–3.13 Å. In the third Sc site, Sc is bonded in a 5-coordinate geometry to five Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.72–3.07 Å. In the fourth 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 2.79–3.08 Å. In the fifth Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.81–3.10 Å. In the sixth Sc site, Sc is bonded in a 6-coordinate geometry to six Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.81–3.07 Å. In the seventh Sc site, Sc is bonded in a 6-coordinate geometry to seven Ga atoms. There are a spread of Sc–Ga bond distances ranging from 2.74–3.21 Å. In the eighth 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 2.75–3.16 Å. There are nine inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc atoms. In the second Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc atoms. In the third Ga site, Ga is bonded in a 8-coordinate geometry to eight Sc atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc and two Ga atoms. There are one shorter (2.77 Å) and one longer (2.86 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded in a body-centered cubic geometry to eight Sc atoms. In the sixth Ga site, Ga is bonded in a 10-coordinate geometry to eight Sc and two Ga atoms. The Ga–Ga bond length is 2.79 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to seven Sc and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.54 Å. In the eighth Ga site, Ga is bonded in a 11-coordinate geometry to seven Sc and four Ga atoms. In the ninth Ga site, Ga is bonded in a 9-coordinate geometry to eight Sc and one Ga atom. The Ga–Ga bond length is 2.56 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc6N2O5 by Materials Project

Sc6N2O5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sc+2.67+ sites. In the first Sc+2.67+ site, Sc+2.67+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are one shorter (2.17 Å) and one longer (2.22 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.17–2.32 Å. In the second Sc+2.67+ site, Sc+2.67+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are one shorter (2.15 Å) and one longer (2.21 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.21–2.27 Å. In the third Sc+2.67+ site, Sc+2.67+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are one shorter (2.20 Å) and one longer (2.26 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.17–2.25 Å. In the fourth Sc+2.67+ site, Sc+2.67+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are one shorter (2.15 Å) and one longer (2.22 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.21–2.28 Å. In the fifth Sc+2.67+ site, Sc+2.67+ is bonded to two N3- and four O2- atoms to form a mixture of edge and corner-sharing ScN2O4 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are one shorter (2.20 Å) and one longer (2.22 Å) Sc–N bond lengths. There are a spread of Sc–O bond distances ranging from 2.18–2.28 Å. In the sixth Sc+2.67+ site, Sc+2.67+ is bonded to one N3- and five O2- atoms to form a mixture of edge and corner-sharing ScNO5 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. The Sc–N bond length is 2.20 Å. There are a spread of Sc–O bond distances ranging from 2.15–2.23 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to five Sc+2.67+ atoms to form NSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with eight OSc5 square pyramids, edges with two equivalent NSc6 octahedra, and edges with six OSc5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second N3- site, N3- is bonded to six Sc+2.67+ atoms to form NSc6 octahedra that share a cornercorner with one NSc5 square pyramid, corners with five OSc5 square pyramids, edges with two equivalent NSc5 square pyramids, and edges with ten OSc5 square pyramids. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with two equivalent NSc5 square pyramids, corners with six OSc5 square pyramids, edges with two equivalent NSc6 octahedra, an edgeedge with one NSc5 square pyramid, and edges with five OSc5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the second O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with two equivalent NSc5 square pyramids, corners with six OSc5 square pyramids, edges with two equivalent NSc6 octahedra, an edgeedge with one NSc5 square pyramid, and edges with five OSc5 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the third O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with two equivalent NSc5 square pyramids, corners with six OSc5 square pyramids, edges with two equivalent NSc6 octahedra, an edgeedge with one NSc5 square pyramid, and edges with five OSc5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the fourth O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with two equivalent NSc5 square pyramids, corners with six OSc5 square pyramids, edges with two equivalent NSc6 octahedra, an edgeedge with one NSc5 square pyramid, and edges with five OSc5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the fifth O2- site, O2- is bonded to five Sc+2.67+ atoms to form OSc5 square pyramids that share a cornercorner with one NSc6 octahedra, corners with eight OSc5 square pyramids, edges with two equivalent NSc6 octahedra, edges with two equivalent NSc5 square pyramids, and edges with four OSc5 square pyramids. The corner-sharing octahedral tilt angles are 6°.

36 MATERIALS SCIENCE↗