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DOE OSTI2020

Materials Data on Sc20O19 by Materials Project

Sc20O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sc sites. In the first Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.26 Å. In the second Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with five ScO6 octahedra, corners with four ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.25 Å) and three longer (2.26 Å) Sc–O bond lengths. In the third Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two ScO6 octahedra, corners with four ScO5 square pyramids, edges with nine ScO6 octahedra, and edges with three ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.22–2.25 Å. In the fourth Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with four ScO6 octahedra, corners with five ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Sc–O bond distances ranging from 2.24–2.27 Å. In the fifth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two ScO6 octahedra, corners with four ScO5 square pyramids, edges with nine ScO6 octahedra, and edges with three ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.22–2.25 Å. In the sixth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.27 Å. In the seventh Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with four ScO6 octahedra, corners with two ScO5 square pyramids, edges with ten ScO6 octahedra, and edges with two ScO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Sc–O bond distances ranging from 2.22–2.24 Å. In the eighth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.26 Å. In the ninth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two ScO6 octahedra, corners with four ScO5 square pyramids, edges with nine ScO6 octahedra, and edges with three ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sc–O bond distances ranging from 2.21–2.25 Å. In the tenth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.26 Å. In the eleventh Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with two ScO6 octahedra, corners with four ScO5 square pyramids, edges with nine ScO6 octahedra, and edges with three ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.21–2.24 Å. In the twelfth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.27 Å. In the thirteenth Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with five ScO6 octahedra, corners with four ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are four shorter (2.26 Å) and one longer (2.27 Å) Sc–O bond lengths. In the fourteenth Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with four ScO6 octahedra, corners with five ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.24 Å) and four longer (2.26 Å) Sc–O bond lengths. In the fifteenth Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with five ScO6 octahedra, corners with four ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Sc–O bond distances ranging from 2.25–2.27 Å. In the sixteenth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sc–O bond distances ranging from 2.23–2.27 Å. In the seventeenth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with four ScO6 octahedra, corners with two ScO5 square pyramids, edges with ten ScO6 octahedra, and edges with two ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Sc–O bond distances ranging from 2.21–2.24 Å. In the eighteenth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Sc–O bond distances ranging from 2.22–2.27 Å. In the nineteenth Sc site, Sc is bonded to five O atoms to form ScO5 square pyramids that share corners with five ScO6 octahedra, corners with four ScO5 square pyramids, and edges with eight ScO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are four shorter (2.26 Å) and one longer (2.27 Å) Sc–O bond lengths. In the twentieth Sc site, Sc is bonded to six O atoms to form ScO6 octahedra that share corners with five ScO6 octahedra, a cornercorner with one ScO5 square pyramid, edges with eight ScO6 octahedra, and edges with four ScO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Sc–O bond distances ranging from 2.22–2.26 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the sixth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventh O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eighth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the ninth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the eleventh O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the twelfth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the thirteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the fifteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the sixteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the seventeenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the nineteenth O site, O is bonded to six Sc atoms to form a mixture of corner and edge-sharing OSc6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co19Te34 by Materials Project

Co19Te34 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.53–2.57 Å. In the second Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.58 Å. In the third Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.57 Å. In the fourth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.57 Å. In the fifth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.58 Å. In the sixth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–Te bond distances ranging from 2.53–2.57 Å. In the seventh Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of edge and face-sharing CoTe6 octahedra. There are a spread of Co–Te bond distances ranging from 2.56–2.58 Å. In the eighth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.56 Å. In the ninth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of edge and face-sharing CoTe6 octahedra. There are a spread of Co–Te bond distances ranging from 2.56–2.58 Å. In the tenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.57 Å. In the eleventh Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.53–2.60 Å. In the twelfth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.56 Å. In the thirteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and face-sharing CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–Te bond distances ranging from 2.63–2.65 Å. In the fourteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.53–2.60 Å. In the fifteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–Te bond distances ranging from 2.54–2.57 Å. In the sixteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of edge and face-sharing CoTe6 octahedra. There are a spread of Co–Te bond distances ranging from 2.56–2.58 Å. In the seventeenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and edge-sharing CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–Te bond distances ranging from 2.54–2.56 Å. In the eighteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of edge and face-sharing CoTe6 octahedra. There are a spread of Co–Te bond distances ranging from 2.56–2.58 Å. In the nineteenth Co2+ site, Co2+ is bonded to six Te+1.12- atoms to form a mixture of corner and face-sharing CoTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are three shorter (2.63 Å) and three longer (2.65 Å) Co–Te bond lengths. There are thirty-two inequivalent Te+1.12- sites. In the first Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the second Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the third Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the fourth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the fifth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the sixth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the seventh Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the eighth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the ninth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the tenth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the eleventh Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the twelfth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the thirteenth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the fourteenth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the fifteenth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the sixteenth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the seventeenth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the eighteenth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the nineteenth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twentieth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-first Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-second Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-third Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-fourth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the twenty-fifth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the twenty-sixth Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the twenty-seventh Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-eighth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the twenty-ninth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the thirtieth Te+1.12- site, Te+1.12- is bonded in a 3-coordinate geometry to three Co2+ atoms. In the thirty-first Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms. In the thirty-second Te+1.12- site, Te+1.12- is bonded in a 4-coordinate geometry to four Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U12O19 by Materials Project

U12O19 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twelve inequivalent U+3.17+ sites. In the first U+3.17+ site, U+3.17+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.41 Å. In the second U+3.17+ site, U+3.17+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.21–2.29 Å. In the third U+3.17+ site, U+3.17+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.35–2.50 Å. In the fourth U+3.17+ site, U+3.17+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.23–2.29 Å. In the fifth U+3.17+ site, U+3.17+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.41 Å. In the sixth U+3.17+ site, U+3.17+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.20–2.29 Å. In the seventh U+3.17+ site, U+3.17+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.28–2.42 Å. In the eighth U+3.17+ site, U+3.17+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.35–2.51 Å. In the ninth U+3.17+ site, U+3.17+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.20–2.29 Å. In the tenth U+3.17+ site, U+3.17+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.35–2.44 Å. In the eleventh U+3.17+ site, U+3.17+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.27–2.42 Å. In the twelfth U+3.17+ site, U+3.17+ is bonded to five O2- atoms to form distorted corner-sharing UO5 trigonal bipyramids. There are a spread of U–O bond distances ranging from 2.21–2.30 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the second O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the third O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of distorted edge and corner-sharing OU4 tetrahedra. In the seventh O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eighth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the ninth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of distorted edge and corner-sharing OU4 tetrahedra. In the tenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eleventh O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the twelfth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four U+3.17+ atoms to form a mixture of edge and corner-sharing OU4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cu5O7 by Materials Project

Mg2Cu5O7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra and edges with two CuO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.22 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one CuO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. There are sixteen inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.66 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. In the third Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.63 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.63 Å. In the fifth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.64 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.66 Å. In the seventh Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–2.63 Å. In the eighth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.63 Å. In the ninth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cu–O bond distances ranging from 2.06–2.28 Å. In the tenth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.63 Å. In the eleventh Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.60 Å. In the twelfth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Cu–O bond distances ranging from 2.06–2.28 Å. In the thirteenth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.65 Å. In the fourteenth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.60 Å. In the fifteenth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.66 Å. In the sixteenth Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.62 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the sixth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to six Cu2+ atoms. In the eighth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to six Cu2+ atoms. In the twelfth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the thirteenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form distorted OMg2Cu3 square pyramids that share corners with six OMg2Cu3 square pyramids and edges with three OMgCu4 square pyramids. In the fourteenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the fifteenth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form distorted OMgCu4 square pyramids that share corners with six OMg2Cu3 square pyramids and edges with three OMgCu4 square pyramids. In the sixteenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the seventeenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the eighteenth O2- site, O2- is bonded to two Mg2+ and three Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu3 square pyramids. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twentieth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form a mixture of distorted edge and corner-sharing OMgCu4 square pyramids. In the twenty-first O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form distorted OMgCu4 square pyramids that share corners with six OMgCu4 square pyramids and edges with three OMg2Cu3 square pyramids. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form distorted OMgCu4 square pyramids that share corners with six OMgCu4 square pyramids and edges with three OMg2Cu3 square pyramids. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and four Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li34(Sb3S2)3 by Materials Project

Li34(Sb3S2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.11 Å) and one longer (3.12 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.48 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.57 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a distorted bent 150 degrees geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.11 Å) and one longer (3.14 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.47 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.48 Å. In the fifth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.86 Å. The Li–S bond length is 2.54 Å. In the sixth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.88 Å. The Li–S bond length is 2.51 Å. In the seventh Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.49 Å. In the eighth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.04 Å) and one longer (3.07 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.55 Å) Li–S bond lengths. In the ninth Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.76 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Li–S bond lengths. In the tenth Li1+ site, Li1+ is bonded to four Sb+2.44- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are three shorter (2.85 Å) and one longer (2.87 Å) Li–Sb bond lengths. In the eleventh Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.76 Å) and one longer (2.77 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.49 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.02 Å) and one longer (3.05 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.56 Å) Li–S bond lengths. In the thirteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.81 Å. The Li–S bond length is 2.49 Å. In the fourteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.87 Å. The Li–S bond length is 2.52 Å. In the fifteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.78–2.86 Å. The Li–S bond length is 2.54 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.01 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.58 Å) Li–S bond lengths. In the seventeenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.77–2.82 Å. The Li–S bond length is 2.49 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.08 Å) and one longer (3.13 Å) Li–Sb bond lengths. There are one shorter (2.46 Å) and one longer (2.48 Å) Li–S bond lengths. In the nineteenth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.49 Å. In the twentieth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.55 Å) Li–S bond lengths. In the twenty-first Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form LiSb3S tetrahedra that share corners with eleven LiSb3S tetrahedra and edges with five LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.87 Å. The Li–S bond length is 2.52 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.09 Å) and one longer (3.10 Å) Li–Sb bond lengths. There are one shorter (2.45 Å) and one longer (2.49 Å) Li–S bond lengths. In the twenty-third Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.87 Å. The Li–S bond length is 2.52 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.48 Å. In the twenty-fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.52 Å) and one longer (2.57 Å) Li–S bond lengths. In the twenty-sixth Li1+ site, Li1+ is bonded to four Sb+2.44- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.84–2.86 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form LiSb2S2 tetrahedra that share corners with ten LiSb3S tetrahedra and edges with four LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.76 Å. There are one shorter (2.48 Å) and one longer (2.49 Å) Li–S bond lengths. In the twenty-eighth Li1+ site, Li1+ is bonded to two Sb+2.44- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.76 Å. Both Li–S bond lengths are 2.49 Å. In the twenty-ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.55 Å) Li–S bond lengths. In the thirtieth Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.82 Å. The Li–S bond length is 2.49 Å. In the thirty-first Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.78–2.87 Å. The Li–S bond length is 2.53 Å. In the thirty-second Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form a mixture of corner and edge-sharing LiSb3S tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.79–2.88 Å. The Li–S bond length is 2.55 Å. In the thirty-third Li1+ site, Li1+ is bonded to three Sb+2.44- and one S2- atom to form LiSb3S tetrahedra that share corners with twelve LiSb3S tetrahedra and edges with five LiSb2S2 tetrahedra. There are a spread of Li–Sb bond distances ranging from 2.76–2.81 Å. The Li–S bond length is 2.49 Å. In the thirty-fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+2.44- and two S2- atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Li–Sb bond lengths. There are one shorter (2.51 Å) and one longer (2.56 Å) Li–S bond lengths. There are nine inequivalent Sb+2.44- sites. In the first Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the second Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the third Sb+2.44- site, Sb+2.44- is bonded in a body-centered cubic geometry to eight Li1+ atoms. In the fourth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the fifth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the sixth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the seventh Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the eighth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. In the ninth Sb+2.44- site, Sb+2.44- is bonded in a 10-coordinate geometry to ten Li1+ atoms. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the third S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the fifth S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the sixth S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti12O25 by Materials Project

Na2Ti12O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.98 Å. In the second Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.42 Å) and two longer (2.44 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.98 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.00 Å. There are twenty-four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–30°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–30°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.31 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.28 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.32 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.29 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Ti–O bond distances ranging from 1.81–2.27 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Ti–O bond distances ranging from 1.87–2.21 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Ti–O bond distances ranging from 1.87–2.21 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 1.86–2.21 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.20 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Ti–O bond distances ranging from 1.80–2.27 Å. In the seventeenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.29 Å. In the eighteenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.31 Å. In the nineteenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.32 Å. In the twentieth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.31 Å. In the twenty-first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.26 Å. In the twenty-second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.27 Å. In the twenty-third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the twenty-fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Ti–O bond distances ranging from 1.84–2.22 Å. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with two equivalent ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and an edgeedge with one OTi4 trigonal pyramid. In the second O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with two equivalent ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and an edgeedge with one OTi4 trigonal pyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with two OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with two OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirty-sixth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirty-seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirty-eighth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirty-ninth O2- site, O2- is bonded in a distorted linear geometry to two Na1+ and two Ti4+ atoms. In the fortieth O2- site, O2- is bonded in a distorted linear geometry to two Na1+ and two Ti4+ atoms. In the forty-first O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the forty-second O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the forty-third O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the forty-fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the forty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti4+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti4+ atoms. In the forty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the forty-e

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeO by Materials Project

FeO is Molybdenum Carbide MAX Phase-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.25 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.27 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.25 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.27 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the sixth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.16–2.25 Å. In the seventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the eighth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.28 Å. In the ninth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.14–2.26 Å. In the tenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.15–2.31 Å. In the eleventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Fe–O bond distances ranging from 2.12–2.27 Å. In the twelfth Fe2+ site, Fe2+ is bonded to six O2- atoms to form a mixture of edge, corner, and face-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Fe–O bond distances ranging from 2.16–2.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the third O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the sixth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the seventh O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the eighth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to six Fe2+ atoms. In the eleventh O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids. In the twelfth O2- site, O2- is bonded to six Fe2+ atoms to form a mixture of distorted edge and corner-sharing OFe6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc11Nb3O24 by Materials Project

Sc11Nb3O24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.67 Å. In the second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.20 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.65 Å. In the fourth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sc–O bond distances ranging from 2.04–2.46 Å. In the fifth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.25 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.66 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.23 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.21 Å. In the ninth Sc3+ site, Sc3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.15 Å. In the tenth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form a mixture of distorted corner and edge-sharing ScO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sc–O bond distances ranging from 2.04–2.41 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.20 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.20 Å. In the thirteenth Sc3+ site, Sc3+ is bonded to seven O2- atoms to form distorted ScO7 pentagonal bipyramids that share a cornercorner with one NbO6 octahedra and an edgeedge with one NbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Sc–O bond distances ranging from 2.04–2.45 Å. In the fourteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.69 Å. In the fifteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.63 Å. In the sixteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.68 Å. In the seventeenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.60 Å. In the eighteenth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.03–2.24 Å. In the nineteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.68 Å. In the twentieth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.67 Å. In the twenty-first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.18 Å. In the twenty-second Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.28 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one ScO7 pentagonal bipyramid and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.96–2.08 Å. In the second Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.97–2.38 Å. In the third Nb5+ site, Nb5+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.93–2.18 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one ScO7 pentagonal bipyramid and an edgeedge with one ScO7 pentagonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.98–2.55 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nb–O bond distances ranging from 1.96–2.50 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Sc3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the eighth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with five OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the ninth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb trigonal pyramids. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the seventeenth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with six OSc4 tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc3Nb tetrahedra. In the eighteenth O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with six OSc3Nb tetrahedra, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Nb5+ atom. In the twentieth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with six OSc3Nb tetrahedra and edges with three OSc4 tetrahedra. In the twenty-first O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the twenty-second O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with five OSc3Nb tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, and edges with three OSc4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form OSc3Nb tetrahedra that share corners with five OSc3Nb tetrahedra, a cornercorner with one OSc3Nb trigonal pyramid, edges with two OSc4 tetrahedra, and an edgeedge with one OSc3Nb trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the thirty-first O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the thirty-second O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with seven OSc3Nb tetrahedra and edges with three OSc4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirty-fourth O2- site, O2- is bonded to four Sc3+ atoms to form distorted OSc4 tetrahedra that share corners with six OSc3Nb tetrahedra and edges with three OSc4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form distorted OSc3Nb tetrahedra that share corners with four OSc4 tetrahedra, corners with two equivalent OSc3Nb trigonal pyramids, and edges with three OSc3Nb tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirty-seventh O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the fortieth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the forty-first O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of distorted corner and edge-sharing OSc4 tetrahedra. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Nb5+ atoms. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the forty-fifth O2- site, O2- is bonded to three Sc3+ and one Nb5+ atom to form a mixture of distorted corner and edge-sharing OSc3Nb tetrahedra. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and one Nb5+ atom. In the forty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(Mo3S4)12 by Materials Project

Ho5(Mo3S4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the second Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the third Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.00 Å. There are eighteen inequivalent Mo sites. In the first Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the third Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the fourth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the fifth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the sixth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the seventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the eighth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the ninth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the tenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.59 Å. In the eleventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the twelfth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the thirteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the fourteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the fifteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the sixteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.60 Å. In the seventeenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the eighteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.57 Å. There are twenty-four inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixth S site, S is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eighth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the ninth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the tenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eleventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twelfth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the thirteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the seventeenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the eighteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the nineteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the twentieth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-third S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAu3 by Materials Project

MgAu3 is Uranium Silicide-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.98 Å. In the second Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. In the third Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.96 Å. In the fourth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. In the fifth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–3.00 Å. In the sixth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.90–2.95 Å. In the seventh Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.92–2.96 Å. In the eighth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. In the ninth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.88–2.97 Å. In the tenth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.88–2.98 Å. In the eleventh Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.96 Å. In the twelfth Mg site, Mg is bonded to twelve Au atoms to form a mixture of face, edge, and corner-sharing MgAu12 cuboctahedra. There are a spread of Mg–Au bond distances ranging from 2.91–2.95 Å. There are twenty-four inequivalent Au sites. In the first Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the second Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the third Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the fourth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the fifth Au site, Au is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the sixth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the seventh Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eighth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the ninth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the tenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eleventh Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the twelfth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the thirteenth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the fourteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the fifteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the sixteenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the seventeenth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the eighteenth Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the nineteenth Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the twentieth Au site, Au is bonded in a distorted rectangular see-saw-like geometry to four Mg atoms. In the twenty-first Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms. In the twenty-second Au site, Au is bonded to four Mg atoms to form a mixture of distorted edge and corner-sharing AuMg4 cuboctahedra. In the twenty-third Au site, Au is bonded in a distorted square co-planar geometry to four Mg atoms. In the twenty-fourth Au site, Au is bonded in a distorted see-saw-like geometry to four Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr9ScO20 by Materials Project

ScZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sc is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Sc–O bond distances ranging from 2.13–2.42 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.39 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.42 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.40 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.41 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.40 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.41 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the eleventh O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twelfth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the thirteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fourteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the fifteenth O site, O is bonded to one Sc and three Zr atoms to form OZr3Sc tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the sixteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OZr3Sc tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Sc and three Zr atoms to form a mixture of edge and corner-sharing OZr3Sc tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr9O20 by Materials Project

YZr9O20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.43 Å. There are nine inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.39 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.40 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.42 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.40 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.40 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.41 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.41 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.39 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.39 Å. There are twenty inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the eleventh O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the twelfth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the thirteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the fourteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the fifteenth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the sixteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the seventeenth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of corner and edge-sharing OYZr3 tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Th8O19 by Materials Project

Th8La2O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.51 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.41–2.46 Å. In the third Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.43–2.45 Å. In the fourth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.43–2.45 Å. In the fifth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are seven shorter (2.44 Å) and one longer (2.45 Å) Th–O bond lengths. In the sixth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.43–2.45 Å. In the seventh Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.42–2.47 Å. In the eighth Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Th–O bond distances ranging from 2.37–2.50 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.55 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.54 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the second O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the third O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fourth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventh O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the ninth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form OLa2Th2 tetrahedra that share corners with twelve OTh4 tetrahedra and edges with six OLa4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two equivalent Th4+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Th2 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Th4+ atoms to form a mixture of edge and corner-sharing OTh4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Zr8O19 by Materials Project

Sm2Zr8O19 is alpha bismuth trifluoride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.20–2.32 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Sm–O bond distances ranging from 2.13–2.50 Å. There are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.37 Å. In the second Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.37 Å. In the third Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.32 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.31 Å. In the fifth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. In the sixth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.27 Å. In the seventh Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.29 Å. In the eighth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.29 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OSm2Zr2 tetrahedra. In the seventh O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of corner and edge-sharing OSm2Zr2 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted corner and edge-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form distorted OSm2Zr2 tetrahedra that share corners with fourteen OSm4 tetrahedra and edges with five OSm2Zr2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of corner and edge-sharing OZr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form OSm2Zr2 tetrahedra that share corners with fourteen OSm4 tetrahedra and edges with five OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag13(PbO3)6 by Materials Project

Ag13(PbO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent Ag+1.08+ sites. In the first Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Ag–O bond lengths are 2.32 Å. In the second Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.33 Å) Ag–O bond lengths. In the third Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the fourth Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.33 Å. In the fifth Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.33 Å) Ag–O bond lengths. In the sixth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.15 Å) Ag–O bond lengths. In the seventh Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the eighth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the ninth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the tenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Ag–O bond lengths. In the eleventh Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) Ag–O bond lengths. In the twelfth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.34 Å. In the thirteenth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal planar geometry to three O2- atoms. All Ag–O bond lengths are 2.31 Å. In the fourteenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Ag–O bond lengths. In the fifteenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the sixteenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.14 Å. In the seventeenth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.14 Å) and one longer (2.15 Å) Ag–O bond lengths. In the eighteenth Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) Ag–O bond lengths. In the nineteenth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.24–2.32 Å. In the twentieth Ag+1.08+ site, Ag+1.08+ is bonded in a trigonal planar geometry to three O2- atoms. There are one shorter (2.24 Å) and two longer (2.33 Å) Ag–O bond lengths. In the twenty-first Ag+1.08+ site, Ag+1.08+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.32 Å) and two longer (2.33 Å) Ag–O bond lengths. In the twenty-second Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.15 Å) Ag–O bond lengths. In the twenty-third Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.15 Å. In the twenty-fourth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the twenty-fifth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. Both Ag–O bond lengths are 2.13 Å. In the twenty-sixth Ag+1.08+ site, Ag+1.08+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.12 Å) and one longer (2.15 Å) Ag–O bond lengths. There are twelve inequivalent Pb+3.67+ sites. In the first Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the second Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.22–2.29 Å. In the third Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the fourth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.27 Å. In the fifth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the sixth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the seventh Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.20–2.28 Å. In the eighth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.21–2.28 Å. In the ninth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. In the tenth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.22–2.28 Å. In the eleventh Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.18–2.28 Å. In the twelfth Pb+3.67+ site, Pb+3.67+ is bonded to six O2- atoms to form edge-sharing PbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.19–2.28 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the third O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the fifth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the sixth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the seventh O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the eighth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the ninth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the eleventh O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the fourteenth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the sixteenth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the eighteenth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the twentieth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-second O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirtieth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the thirty-second O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirty-third O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form a mixture of edge and corner-sharing OAg2Pb2 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ag+1.08+ and two Pb+3.67+ atoms. In the thirty-sixth O2- site, O2- is bonded to two Ag+1.08+ and two Pb+3.67+ atoms to form corner-sharing OAg2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co17Se20 by Materials Project

Co17Se20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eighteen inequivalent Co+2.35+ sites. In the first Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–Se bond distances ranging from 2.37–2.50 Å. In the second Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Co–Se bond distances ranging from 2.41–2.50 Å. In the third Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.60 Å. In the fourth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.46 Å. In the fifth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.58 Å. In the sixth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Co–Se bond distances ranging from 2.41–2.45 Å. In the seventh Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.34–2.57 Å. In the eighth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–Se bond distances ranging from 2.31–2.63 Å. In the ninth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. In the tenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the eleventh Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the twelfth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Co–Se bond distances ranging from 2.29–2.60 Å. In the thirteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.54 Å. In the fourteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.46 Å. In the fifteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are four shorter (2.42 Å) and two longer (2.44 Å) Co–Se bond lengths. In the sixteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.60 Å. In the seventeenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.48 Å. In the eighteenth Co+2.35+ site, Co+2.35+ is bonded to six Se2- atoms to form a mixture of corner, edge, and face-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to four Co+2.35+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the seventeenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Co+2.35+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.35+ atoms. In the twentieth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.35+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y10U4O27 by Materials Project

U4Y10O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.06–2.27 Å. In the second U6+ site, U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.10–2.42 Å. In the third U6+ site, U6+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.12–2.37 Å. In the fourth U6+ site, U6+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of U–O bond distances ranging from 2.08–2.59 Å. There are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.42 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.33–2.47 Å. In the third Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.72 Å. In the fourth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.63 Å. In the fifth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.22–2.39 Å. In the sixth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.43 Å. In the seventh Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.22–2.46 Å. In the eighth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.24–2.63 Å. In the ninth Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.46 Å. In the tenth Y3+ site, Y3+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing YO7 hexagonal pyramids. There are a spread of Y–O bond distances ranging from 2.27–2.38 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with fifteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the second O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one U6+ and three Y3+ atoms. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with sixteen OY2U2 tetrahedra and edges with five OY3U tetrahedra. In the fifth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with thirteen OY2U2 tetrahedra and edges with three OY4 tetrahedra. In the sixth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with thirteen OY3U tetrahedra and edges with three OY2U2 tetrahedra. In the seventh O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra. In the eighth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the ninth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form OY2U2 tetrahedra that share corners with ten OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the tenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the eleventh O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twelfth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the thirteenth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of distorted edge and corner-sharing OY2U2 tetrahedra. In the fourteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with thirteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the sixteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the seventeenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form distorted OY3U tetrahedra that share corners with fourteen OY4 tetrahedra and edges with four OY3U tetrahedra. In the eighteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra. In the nineteenth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the twentieth O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form OY3U tetrahedra that share corners with fourteen OY3U tetrahedra and edges with six OY2U2 tetrahedra. In the twenty-first O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of edge and corner-sharing OY3U tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two U6+ and two Y3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one U6+ and three Y3+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of edge and corner-sharing OY4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to two U6+ and two Y3+ atoms to form a mixture of edge and corner-sharing OY2U2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one U6+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing OY3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn5(Mo3S4)12 by Materials Project

Sn5(Mo3S4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eighteen inequivalent Mo sites. In the first Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the third Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the fourth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the fifth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the sixth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the seventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the eighth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In the ninth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.56 Å. In the tenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the eleventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the twelfth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the thirteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In the fourteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the fifteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the sixteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the seventeenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the eighteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight S atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.12 Å. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight S atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.12 Å. In the third Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight S atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.12 Å. There are twenty-four inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the second S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the third S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fourth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fifth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the sixth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the seventh S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the eighth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the ninth S site, S is bonded in a 3-coordinate geometry to three Mo atoms. In the tenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the eleventh S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twelfth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the thirteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fourteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fifteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the sixteenth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the seventeenth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the eighteenth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the nineteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twentieth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twenty-first S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the twenty-second S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the twenty-third S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twenty-fourth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom.

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