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DOE OSTI2020

Materials Data on Na7Ti16O32 by Materials Project

Na7Ti16O32 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are three shorter (2.16 Å) and one longer (2.17 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 59–63°. There are a spread of Na–O bond distances ranging from 2.15–2.18 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are three shorter (2.15 Å) and one longer (2.18 Å) Na–O bond lengths. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Na–O bond distances ranging from 2.15–2.17 Å. There are sixteen inequivalent Ti+3.56+ sites. In the first Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the second Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the third Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.06 Å. In the fourth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.05 Å. In the fifth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the sixth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the seventh Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.07 Å. In the eighth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.99–2.06 Å. In the ninth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the tenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are three shorter (2.02 Å) and three longer (2.03 Å) Ti–O bond lengths. In the eleventh Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (2.01 Å) and four longer (2.03 Å) Ti–O bond lengths. In the twelfth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.07 Å. In the thirteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.06 Å. In the fourteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the fifteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the sixteenth Ti+3.56+ site, Ti+3.56+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NaO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.01–2.03 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the ninth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the twelfth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of edge and corner-sharing ONaTi3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.56+ atoms. In the thirty-first O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra. In the thirty-second O2- site, O2- is bonded to one Na1+ and three Ti+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr23S32 by Materials Project

Zr23S32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Zr+2.78+ sites. In the first Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.58–2.61 Å. In the second Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.55–2.64 Å. In the third Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.57–2.63 Å. In the fourth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Zr–S bond distances ranging from 2.61–2.70 Å. In the fifth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–S bond distances ranging from 2.56–2.71 Å. In the sixth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.55–2.64 Å. In the seventh Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.57–2.61 Å. In the eighth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Zr–S bond distances ranging from 2.54–2.70 Å. In the ninth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Zr–S bond distances ranging from 2.58–2.64 Å. In the tenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Zr–S bond distances ranging from 2.53–2.68 Å. In the eleventh Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Zr–S bond distances ranging from 2.61–2.69 Å. In the twelfth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.57–2.64 Å. In the thirteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Zr–S bond distances ranging from 2.56–2.62 Å. In the fourteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Zr–S bond distances ranging from 2.56–2.61 Å. In the fifteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.54–2.63 Å. In the sixteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form edge-sharing ZrS6 octahedra. There are a spread of Zr–S bond distances ranging from 2.55–2.71 Å. In the seventeenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.57–2.72 Å. In the eighteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Zr–S bond distances ranging from 2.57–2.65 Å. In the nineteenth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.56–2.65 Å. In the twentieth Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Zr–S bond distances ranging from 2.57–2.62 Å. In the twenty-first Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.56–2.72 Å. In the twenty-second Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Zr–S bond distances ranging from 2.52–2.64 Å. In the twenty-third Zr+2.78+ site, Zr+2.78+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing ZrS6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Zr–S bond distances ranging from 2.54–2.65 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a T-shaped geometry to three Zr+2.78+ atoms. In the second S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the fifth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the ninth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the tenth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the fourteenth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with four equivalent SZr5 square pyramids, edges with two equivalent SZr6 octahedra, and edges with four SZr5 square pyramids. In the fifteenth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share a cornercorner with one SZr6 octahedra and edges with two SZr5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the sixteenth S2- site, S2- is bonded to six Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr6 octahedra. In the seventeenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the eighteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the nineteenth S2- site, S2- is bonded in a T-shaped geometry to three Zr+2.78+ atoms. In the twentieth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with three SZr5 square pyramids, an edgeedge with one SZr6 octahedra, and edges with three SZr5 square pyramids. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twenty-second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twenty-third S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with four equivalent SZr6 octahedra, corners with two SZr5 square pyramids, and edges with four SZr5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the twenty-fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr+2.78+ atoms. In the twenty-fifth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with four equivalent SZr5 square pyramids, edges with two equivalent SZr6 octahedra, and edges with four SZr5 square pyramids. In the twenty-sixth S2- site, S2- is bonded to five Zr+2.78+ atoms to form SZr5 square pyramids that share corners with three SZr5 square pyramids, an edgeedge with one SZr6 octahedra, and edges with three SZr5 square pyramids. In the twenty-seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the twenty-eighth S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids. In the twenty-ninth S2- site, S2- is bonded in a distorted T-shaped geometry to three Zr+2.78+ atoms. In the thirtieth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the thirty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Zr+2.78+ atoms. In the thirty-second S2- site, S2- is bonded to five Zr+2.78+ atoms to form a mixture of edge and corner-sharing SZr5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Mo3S4)2 by Materials Project

Li1Mo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.48–2.59 Å. There are six inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.48 Å. In the second Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.47 Å. In the third Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.47 Å. In the fourth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.43–2.52 Å. In the fifth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.50 Å. In the sixth Mo+2.50+ site, Mo+2.50+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.48 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca16Zr9Ta7N7O41 by Materials Project

Ca16Zr9Ta7N7O41 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.50 Å. There are a spread of Ca–O bond distances ranging from 2.35–2.98 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.52 Å. There are a spread of Ca–O bond distances ranging from 2.36–2.90 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.49 Å. There are a spread of Ca–O bond distances ranging from 2.33–3.00 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.56 Å) and one longer (2.84 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.35–3.00 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.38 Å. There are a spread of Ca–O bond distances ranging from 2.35–2.94 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.37 Å. There are a spread of Ca–O bond distances ranging from 2.43–2.89 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.38 Å. There are a spread of Ca–O bond distances ranging from 2.42–2.95 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to two N3- and six O2- atoms. There are one shorter (2.37 Å) and one longer (2.80 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.37–3.00 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.90 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.87 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.41 Å. There are a spread of Ca–O bond distances ranging from 2.29–2.89 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.65 Å. There are a spread of Ca–O bond distances ranging from 2.30–2.89 Å. In the thirteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.88 Å. In the fourteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.45 Å. There are a spread of Ca–O bond distances ranging from 2.39–2.93 Å. In the fifteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.61 Å. There are a spread of Ca–O bond distances ranging from 2.38–2.89 Å. In the sixteenth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to one N3- and seven O2- atoms. The Ca–N bond length is 2.39 Å. There are a spread of Ca–O bond distances ranging from 2.37–2.93 Å. There are nine inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. There are a spread of Zr–O bond distances ranging from 2.08–2.21 Å. In the second Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form corner-sharing ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 32–39°. The Zr–N bond length is 2.06 Å. There are a spread of Zr–O bond distances ranging from 2.13–2.22 Å. In the third Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. The Zr–N bond length is 2.05 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.20 Å. In the fourth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. The Zr–N bond length is 2.05 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.20 Å. In the fifth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. The Zr–N bond length is 2.04 Å. There are a spread of Zr–O bond distances ranging from 2.15–2.20 Å. In the sixth Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form ZrN2O4 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are one shorter (2.09 Å) and one longer (2.15 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.20 Å. In the seventh Zr4+ site, Zr4+ is bonded to two N3- and four O2- atoms to form ZrN2O4 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 27–37°. There are one shorter (2.06 Å) and one longer (2.16 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.16–2.19 Å. In the eighth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrN2O4 octahedra and corners with four equivalent TaO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. The Zr–N bond length is 2.01 Å. There are a spread of Zr–O bond distances ranging from 2.17–2.21 Å. In the ninth Zr4+ site, Zr4+ is bonded to one N3- and five O2- atoms to form ZrNO5 octahedra that share corners with two ZrNO5 octahedra and corners with four equivalent TaNO5 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. The Zr–N bond length is 2.00 Å. There are a spread of Zr–O bond distances ranging from 2.16–2.21 Å. There are seven inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. The Ta–N bond length is 1.93 Å. There are a spread of Ta–O bond distances ranging from 2.00–2.32 Å. In the second Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. The Ta–N bond length is 1.92 Å. There are a spread of Ta–O bond distances ranging from 2.02–2.16 Å. In the third Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaO6 octahedra and corners with four equivalent ZrN2O4 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. The Ta–N bond length is 1.91 Å. There are a spread of Ta–O bond distances ranging from 2.01–2.14 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaNO5 octahedra and corners with five ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Ta–O bond distances ranging from 1.99–2.05 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share a cornercorner with one TaNO5 octahedra and corners with five ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of Ta–O bond distances ranging from 2.00–2.04 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with two TaNO5 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ta–O bond distances ranging from 1.99–2.09 Å. In the seventh Ta5+ site, Ta5+ is bonded to one N3- and five O2- atoms to form TaNO5 octahedra that share corners with two TaNO5 octahedra and corners with four equivalent ZrNO5 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. The Ta–N bond length is 2.03 Å. There are a spread of Ta–O bond distances ranging from 1.99–2.15 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Ta5+ atoms. In the second N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the third N3- site, N3- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the fourth N3- site, N3- is bonded to two Ca2+ and two Zr4+ atoms to form distorted NCa2Zr2 tetrahedra that share corners with four OCa2Zr2 tetrahedra. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Zr4+ atoms. In the sixth N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Zr4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two Ca2+ and two Zr4+ atoms. There are forty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted OCa2Zr2 tetrahedra that share a cornercorner with one NCa2Zr2 tetrahedra and corners with two equivalent OCa2ZrTa tetrahedra. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Zr4+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted corner-sharing OCa2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to two Ca2+ and two Zr4+ atoms to form distorted OCa2Zr2 tetrahedra that share a cornercorner with one NCa2Zr2 tetrahedra and corners with two equivalent OCa2Ta2 tetrahedra. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Zr4+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Zr4+, and one Ta5+ atom. In the twentieth O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10Zr6Si7(PO18)2 by Materials Project

Na10Zr6Si7(PO18)2 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.63 Å. 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 2.42–2.60 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.91 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the sixth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.84 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–3.10 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.91 Å. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–3.04 Å. In the tenth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.84 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–2.89 Å. In the twelfth 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 2.45–2.81 Å. In the thirteenth 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 2.38–2.89 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–3.03 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.47–3.13 Å. In the sixteenth 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 2.33–3.00 Å. In the seventeenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.03 Å. In the eighteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.02 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.93 Å. In the twentieth 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 2.38–2.97 Å. There are twelve inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.12 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.25 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.14 Å. In the fifth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the sixth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.25 Å. In the seventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.23 Å. In the eighth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. In the ninth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.24 Å. In the tenth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.98–2.34 Å. In the eleventh Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.29 Å. In the twelfth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share a cornercorner with one PO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. There are fourteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There is three shorter (1.64 Å) and one longer (1.66 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–43°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–38°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–41°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–38°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Zr4+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Si3Pd4 by Materials Project

Sm4Pd4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.02–3.34 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.42 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.33 Å. There are a spread of Sm–Si bond distances ranging from 3.03–3.42 Å. In the third Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.33 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.43 Å. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.04–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.03–3.41 Å. In the fifth Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. In the sixth Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. In the seventh Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.02–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. In the eighth Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.34 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.43 Å. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.56 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.58–2.67 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Pd–Si bond lengths. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.55 Å. In the sixth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.55 Å. In the seventh Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.55 Å. In the eighth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.57 Å) and two longer (2.66 Å) Pd–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the fourth Si site, Si is bonded in a 12-coordinate geometry to eight Sm and four Pd atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the sixth Si site, Si is bonded in a 12-coordinate geometry to eight Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn3In2O6 by Materials Project

Zn3In2O6 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, and edges with two InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.93–2.45 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with six ZnO4 tetrahedra, and corners with two InO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Zn–O bond distances ranging from 2.00–2.07 Å. In the third Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 tetrahedra, and an edgeedge with one InO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.93–2.38 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zn–O bond distances ranging from 2.00–2.06 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Zn–O bond distances ranging from 2.01–2.05 Å. In the sixth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 tetrahedra that share corners with three ZnO4 tetrahedra, corners with four InO5 trigonal bipyramids, an edgeedge with one InO5 trigonal bipyramid, and edges with two ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.64 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and a cornercorner with one InO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Zn–O bond distances ranging from 1.99–2.07 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. In the ninth Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share a cornercorner with one InO4 tetrahedra, corners with two ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, corners with four ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 tetrahedra, and edges with two InO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.92–2.47 Å. In the tenth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with seven ZnO4 tetrahedra, and corners with two InO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.00–2.08 Å. In the eleventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three InO6 octahedra, corners with two equivalent InO4 tetrahedra, corners with four ZnO4 tetrahedra, a cornercorner with one InO5 trigonal bipyramid, and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Zn–O bond distances ranging from 2.01–2.04 Å. In the twelfth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.06 Å. There are eight inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.22–2.26 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.22–2.26 Å. In the third In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with three ZnO4 tetrahedra, corners with six ZnO5 trigonal bipyramids, an edgeedge with one ZnO5 tetrahedra, and an edgeedge with one InO5 trigonal bipyramid. There are a spread of In–O bond distances ranging from 2.04–2.32 Å. In the fourth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share corners with six ZnO4 tetrahedra and edges with six InO6 octahedra. There are three shorter (2.23 Å) and three longer (2.24 Å) In–O bond lengths. In the fifth In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, an edgeedge with one InO5 trigonal bipyramid, and edges with two ZnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.06–2.33 Å. In the sixth In3+ site, In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one InO4 tetrahedra, corners with five ZnO4 tetrahedra, and edges with six InO6 octahedra. There are a spread of In–O bond distances ranging from 2.22–2.26 Å. In the seventh In3+ site, In3+ is bonded to four O2- atoms to form distorted InO4 tetrahedra that share corners with three InO6 octahedra, corners with six ZnO4 tetrahedra, and corners with three ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of In–O bond distances ranging from 2.08–2.12 Å. In the eighth In3+ site, In3+ is bonded to five O2- atoms to form InO5 trigonal bipyramids that share corners with five ZnO4 tetrahedra, corners with two equivalent InO5 trigonal bipyramids, and edges with three ZnO5 trigonal bipyramids. There are a spread of In–O bond distances ranging from 2.04–2.45 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZnIn3 tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the second O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 trigonal pyramids that share corners with eight OZn3In tetrahedra, corners with two equivalent OZn2In2 trigonal pyramids, and an edgeedge with one OZn2In2 tetrahedra. In the third O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra and edges with three OZnIn3 tetrahedra. In the fourth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the fifth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form distorted OZn3In tetrahedra that share corners with six OZn3In tetrahedra and corners with four OZn2In2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the eighth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Zn2+ and one In3+ atom. In the tenth O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 tetrahedra that share corners with six OZn3In tetrahedra, corners with four OZn2In2 trigonal pyramids, and an edgeedge with one OZn2In2 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with eleven OZn3In tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form distorted OZnIn3 tetrahedra that share corners with twelve OZn3In tetrahedra and edges with three OZnIn3 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZnIn3 tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 tetrahedra that share corners with four OZn3In tetrahedra, an edgeedge with one OZn2In2 tetrahedra, and edges with two OZn2In2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Zn2+ and two In3+ atoms to form distorted OZn2In2 trigonal pyramids that share corners with eight OZn3In tetrahedra, corners with two equivalent OZn2In2 trigonal pyramids, and an edgeedge with one OZn2In2 tetrahedra. In the seventeenth O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form corner-sharing OZn3In tetrahedra. In the eighteenth O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the nineteenth O2- site, O2- is bonded to four In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Zn2+ and one In3+ atom. In the twenty-first O2- site, O2- is bonded to three Zn2+ and one In3+ atom to form OZn3In tetrahedra that share corners with ten OZn3In tetrahedra and corners with two OZn2In2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form a mixture of distorted edge and corner-sharing OZnIn3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one In3+ atom. In the twenty-fourth O2- site, O2- is bonded to four Zn2+ atoms to form OZn4 tetrahedra that share corners with eleven OZn3In tetrahedra and a cornercorner with one OZn2In2 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7S12 by Materials Project

Fe7S12 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are fourteen inequivalent Fe+2.86+ sites. In the first Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with four equivalent FeS6 octahedra and corners with five FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Fe–S bond distances ranging from 2.12–2.32 Å. In the second Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with four FeS6 octahedra and corners with six FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Fe–S bond distances ranging from 2.11–2.36 Å. In the third Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with four equivalent FeS6 octahedra and corners with six FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Fe–S bond distances ranging from 2.13–2.30 Å. In the fourth Fe+2.86+ site, Fe+2.86+ is bonded to six S+1.67- atoms to form corner-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.26 Å. In the fifth Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with four FeS6 octahedra and corners with six FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Fe–S bond distances ranging from 2.12–2.34 Å. In the sixth Fe+2.86+ site, Fe+2.86+ is bonded to six S+1.67- atoms to form corner-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.27 Å. In the seventh Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with two equivalent FeS6 octahedra and corners with seven FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 63–65°. There are a spread of Fe–S bond distances ranging from 2.13–2.27 Å. In the eighth Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with two equivalent FeS6 octahedra and corners with five FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 62–65°. There are a spread of Fe–S bond distances ranging from 2.14–2.35 Å. In the ninth Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with four FeS6 octahedra and corners with six FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Fe–S bond distances ranging from 2.12–2.34 Å. In the tenth Fe+2.86+ site, Fe+2.86+ is bonded to six S+1.67- atoms to form corner-sharing FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.22–2.26 Å. In the eleventh Fe+2.86+ site, Fe+2.86+ is bonded in a rectangular see-saw-like geometry to four S+1.67- atoms. There are a spread of Fe–S bond distances ranging from 2.12–2.28 Å. In the twelfth Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with two equivalent FeS6 octahedra and corners with seven FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 64–65°. There are a spread of Fe–S bond distances ranging from 2.12–2.39 Å. In the thirteenth Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with four equivalent FeS6 octahedra and corners with six FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Fe–S bond distances ranging from 2.14–2.30 Å. In the fourteenth Fe+2.86+ site, Fe+2.86+ is bonded to five S+1.67- atoms to form FeS5 square pyramids that share corners with four FeS6 octahedra and corners with six FeS5 square pyramids. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Fe–S bond distances ranging from 2.12–2.36 Å. There are twenty-four inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to three Fe+2.86+ and one S+1.67- atom. The S–S bond length is 2.19 Å. In the second S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to three Fe+2.86+ and one S+1.67- atom. The S–S bond length is 2.18 Å. In the third S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the fourth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the fifth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the sixth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the seventh S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the eighth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the ninth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the tenth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the eleventh S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the twelfth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the thirteenth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the fourteenth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the fifteenth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the sixteenth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the seventeenth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the eighteenth S+1.67- site, S+1.67- is bonded in a trigonal non-coplanar geometry to three Fe+2.86+ atoms. In the nineteenth S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ atoms. In the twentieth S+1.67- site, S+1.67- is bonded in a trigonal non-coplanar geometry to three Fe+2.86+ atoms. In the twenty-first S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ and one S+1.67- atom. In the twenty-second S+1.67- site, S+1.67- is bonded in a 3-coordinate geometry to three Fe+2.86+ and one S+1.67- atom. In the twenty-third S+1.67- site, S+1.67- is bonded in a trigonal non-coplanar geometry to three Fe+2.86+ atoms. In the twenty-fourth S+1.67- site, S+1.67- is bonded in a trigonal non-coplanar geometry to three Fe+2.86+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7S8 by Materials Project

Fe7S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.51 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.16–2.55 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.17–2.55 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the sixth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.51 Å. In the seventh Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.55 Å. In the eighth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Fe–S bond distances ranging from 2.24–2.32 Å. In the ninth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.50 Å. In the tenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the eleventh Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.18–2.50 Å. In the twelfth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.19–2.44 Å. In the thirteenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Fe–S bond distances ranging from 2.24–2.32 Å. In the fourteenth Fe+2.29+ site, Fe+2.29+ is bonded to six S2- atoms to form a mixture of distorted face, edge, and corner-sharing FeS6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Fe–S bond distances ranging from 2.17–2.56 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to six Fe+2.29+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to five Fe+2.29+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y16Ti16O35 by Materials Project

Y16Ti16O35 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Y sites. In the first Y site, Y is bonded to five O atoms to form a mixture of corner and edge-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.14–2.38 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.13–2.52 Å. In the third Y site, Y is bonded to four O atoms to form YO4 trigonal pyramids that share corners with two equivalent YO5 trigonal bipyramids and corners with two equivalent YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.18–2.36 Å. In the fourth Y site, Y is bonded to four O atoms to form YO4 trigonal pyramids that share corners with two equivalent YO5 trigonal bipyramids and corners with two equivalent YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.19–2.37 Å. In the fifth Y site, Y is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.53 Å. In the sixth Y site, Y is bonded to five O atoms to form distorted corner-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.24–2.38 Å. In the seventh Y site, Y is bonded in a trigonal planar geometry to three O atoms. There are a spread of Y–O bond distances ranging from 2.23–2.32 Å. In the eighth Y site, Y is bonded to five O atoms to form distorted YO5 trigonal bipyramids that share a cornercorner with one YO5 trigonal bipyramid and a cornercorner with one YO4 trigonal pyramid. There are a spread of Y–O bond distances ranging from 2.22–2.36 Å. In the ninth Y site, Y is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Y–O bond distances ranging from 2.24–2.43 Å. In the tenth Y site, Y is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Y–O bond distances ranging from 2.24–2.44 Å. In the eleventh Y site, Y is bonded to four O atoms to form corner-sharing YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.16–2.36 Å. In the twelfth Y site, Y is bonded to five O atoms to form distorted YO5 trigonal bipyramids that share corners with two YO5 trigonal bipyramids and corners with two equivalent YO4 trigonal pyramids. There are a spread of Y–O bond distances ranging from 2.21–2.36 Å. In the thirteenth Y site, Y is bonded to five O atoms to form distorted YO5 trigonal bipyramids that share corners with three YO5 trigonal bipyramids and a cornercorner with one YO4 trigonal pyramid. There are a spread of Y–O bond distances ranging from 2.20–2.37 Å. In the fourteenth Y site, Y is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.27–2.47 Å. In the fifteenth Y site, Y is bonded to five O atoms to form a mixture of distorted corner and edge-sharing YO5 trigonal bipyramids. There are a spread of Y–O bond distances ranging from 2.14–2.37 Å. In the sixteenth Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.14–2.57 Å. There are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.91–1.98 Å. In the second Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.97–2.14 Å. In the third Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 2.00–2.20 Å. In the fourth Ti site, Ti is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the fifth Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.96–2.27 Å. In the sixth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 2.00–2.10 Å. In the seventh Ti site, Ti is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.84–2.04 Å. In the eighth Ti site, Ti is bonded in a see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.86–2.04 Å. In the ninth Ti site, Ti is bonded in a see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.97–2.11 Å. In the tenth Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.20 Å. In the eleventh Ti site, Ti is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.86–1.99 Å. In the twelfth Ti site, Ti is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.98–2.15 Å. In the thirteenth Ti site, Ti is bonded in a see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.02 Å. In the fourteenth Ti site, Ti is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the fifteenth Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Ti–O bond distances ranging from 1.89–1.99 Å. In the sixteenth Ti site, Ti is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Ti–O bond distances ranging from 1.99–2.26 Å. There are thirty-five inequivalent O sites. In the first O site, O is bonded to four Y atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the second O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share a cornercorner with one OY4 tetrahedra, corners with three equivalent OY2Ti2 trigonal pyramids, edges with four OY2Ti2 tetrahedra, and an edgeedge with one OY2Ti2 trigonal pyramid. In the third O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 tetrahedra. In the fourth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 trigonal pyramids that share corners with twelve OY2Ti2 tetrahedra, a cornercorner with one OY2Ti2 trigonal pyramid, and an edgeedge with one OY4 tetrahedra. In the fifth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the sixth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with seven OY2Ti2 tetrahedra, corners with two equivalent OY2Ti2 trigonal pyramids, and edges with two OY4 tetrahedra. In the seventh O site, O is bonded to two Y and two Ti atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra. In the eighth O site, O is bonded to two Y and two Ti atoms to form distorted corner-sharing OY2Ti2 tetrahedra. In the ninth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with seven OY2Ti2 tetrahedra, corners with three OY2Ti2 trigonal pyramids, and edges with two OY4 tetrahedra. In the tenth O site, O is bonded to two Y and two Ti atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ti atom. In the twelfth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y and two Ti atoms. In the thirteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the fourteenth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with seven OY4 tetrahedra, corners with five OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra. In the fifteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the sixteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the seventeenth O site, O is bonded to two Y and two Ti atoms to form a mixture of corner and edge-sharing OY2Ti2 tetrahedra. In the eighteenth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the nineteenth O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share corners with two OY2Ti2 tetrahedra, an edgeedge with one OY4 tetrahedra, and edges with two OY2Ti2 trigonal pyramids. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y and two Ti atoms. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to two Y and two Ti atoms. In the twenty-second O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OY4 tetrahedra, corners with four OY2Ti2 trigonal pyramids, and edges with two OY2Ti2 tetrahedra. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ti atom. In the twenty-fourth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 trigonal pyramids that share corners with two equivalent OY4 tetrahedra, corners with four OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra. In the twenty-fifth O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 trigonal pyramids that share a cornercorner with one OY4 tetrahedra, corners with four OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra. In the twenty-sixth O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share corners with two OY2Ti2 tetrahedra, an edgeedge with one OY4 tetrahedra, and edges with two OY2Ti2 trigonal pyramids. In the twenty-seventh O site, O is bonded to two Y and two Ti atoms to form OY2Ti2 tetrahedra that share corners with two OY4 tetrahedra, a cornercorner with one OY2Ti2 trigonal pyramid, edges with two OY4 tetrahedra, and an edgeedge with one OY2Ti2 trigonal pyramid. In the twenty-eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Y and two Ti atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to two Y and two Ti atoms. In the thirtieth O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with five OY2Ti2 tetrahedra, corners with two OY2Ti2 trigonal pyramids, and edges with two OY4 tetrahedra. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to two Y and one Ti atom. In the thirty-second O site, O is bonded to four Y atoms to form a mixture of corner and edge-sharing OY4 tetrahedra. In the thirty-third O site, O is bonded to two Y and two Ti atoms to form distorted OY2Ti2 tetrahedra that share corners with six OY4 tetrahedra, a cornercorner with one OY2Ti2 trigonal pyramid, and an edgeedge with one OY4 tetrahedra. In the thirty-fourth O site, O is bonded to two Y and two Ti atoms to form a mixture of distorted corner and edge-sharing OY2Ti2 trigonal pyramids. In the thirty-fifth O site, O is bonded to four Y atoms to form OY4 tetrahedra that share corners with nine OY4 tetrahedra, corners with two OY2Ti2 trigonal pyramids, and an edgeedge with one OY2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn20O40 by Materials Project

Li9Mn20O40 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.00 Å) and one longer (2.03 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. There are twenty inequivalent Mn+3.55+ sites. In the first Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the second Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the third Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the fourth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the fifth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the sixth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the seventh Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the eighth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the ninth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the tenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eleventh Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.21 Å. In the twelfth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the thirteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.22 Å. In the fourteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the fifteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the sixteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the seventeenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the eighteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the nineteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the twentieth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the thirty-six

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ce3Ti6Nb2O24 by Materials Project

Na5Ce3Ti6Nb2O24 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.52 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.50 Å. In the third Na1+ site, Na1+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.56 Å. In the fourth Na1+ site, Na1+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.51 Å. In the fifth Na1+ site, Na1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.84 Å. There are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ce–O bond distances ranging from 2.31–2.43 Å. In the second Ce3+ site, Ce3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.44 Å. In the third Ce3+ site, Ce3+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Ce–O bond distances ranging from 2.26–2.45 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–33°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–25°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–28°. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ti–O bond distances ranging from 1.93–2.03 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 15–31°. There are a spread of Ti–O bond distances ranging from 1.90–2.04 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–33°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–31°. There are a spread of Nb–O bond distances ranging from 1.93–2.11 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Ce3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Nb5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, one Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, one Ti4+, and one Nb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ce3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+, one Ti4+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, one Ti4+, and one Nb5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, one Ti4+, and one Nb5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ce3+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ti4+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa5Ca7P6(O8F)3 by Materials Project

Na5BaCa7P6(O8F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.89 Å. There are one shorter (2.32 Å) and one longer (2.69 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.89 Å. There are one shorter (2.28 Å) and one longer (2.69 Å) Na–F bond lengths. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.89 Å. There are one shorter (2.30 Å) and one longer (2.64 Å) Na–F bond lengths. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.80 Å. There are one shorter (2.28 Å) and one longer (2.59 Å) Na–F bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.82 Å. There are one shorter (2.33 Å) and one longer (2.63 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.81 Å. There are one shorter (2.31 Å) and one longer (2.62 Å) Na–F bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.91 Å. There are one shorter (2.30 Å) and one longer (2.65 Å) Na–F bond lengths. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.81 Å. There are one shorter (2.32 Å) and one longer (2.61 Å) Na–F bond lengths. In the ninth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.90 Å. There are one shorter (2.32 Å) and one longer (2.71 Å) Na–F bond lengths. In the tenth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.90 Å. There are one shorter (2.31 Å) and one longer (2.71 Å) Na–F bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.83–2.86 Å. There are fourteen inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.50 Å. The Ca–F bond length is 2.47 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.39–2.48 Å. The Ca–F bond length is 2.42 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.36–2.48 Å. The Ca–F bond length is 2.42 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.81 Å. There are one shorter (2.23 Å) and one longer (2.59 Å) Ca–F bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.52 Å. The Ca–F bond length is 2.38 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.50 Å. The Ca–F bond length is 2.37 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.34–2.50 Å. The Ca–F bond length is 2.38 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.52 Å. The Ca–F bond length is 2.38 Å. In the ninth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.50 Å. The Ca–F bond length is 2.37 Å. In the tenth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.52 Å. The Ca–F bond length is 2.38 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.79 Å. There are one shorter (2.23 Å) and one longer (2.56 Å) Ca–F bond lengths. In the twelfth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. The Ca–F bond length is 2.42 Å. In the thirteenth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.38–2.51 Å. The Ca–F bond length is 2.48 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with four PO4 tetrahedra, edges with two CaO6F pentagonal bipyramids, an edgeedge with one PO4 tetrahedra, and faces with two CaO6F pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.37–2.48 Å. The Ca–F bond length is 2.41 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CaO6F pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids and edges with three CaO6F pentagonal bipyramids. All P–O bond lengths are 1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CaO6F pentagonal bipyramids. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids and edges with three CaO6F pentagonal bipyramids. All P–O bond lengths are 1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids and edges with three CaO6F pentagonal bipyramids. All P–O bond lengths are 1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CaO6F pentagonal bipyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids and edges with three CaO6F pentagonal bipyramids. All P–O bond lengths are 1.56 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CaO6F pentagonal bipyramids. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+, one Ca2+, and one P5+ atom to form ONa2CaP tetrahedra that share corners with six FNa2Ca4 octahedra. The corner-sharing octahedra tilt angles range from 12–62°. In the second O2- site, O2- is bonded to three Ca2+ and one P5+ atom to form distorted OCa3P tetrahedra that share corners with two equivalent FNa3Ca3 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ca2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ca2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ca2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded to three Na1+ and one P5+ atom to form ONa3P tetrahedra that share corners wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn16O32 by Materials Project

Li7Mn16O32 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. All Li–O bond lengths are 1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are sixteen inequivalent Mn+3.56+ sites. In the first Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.18 Å. In the second Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.17 Å. In the third Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fourth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the fifth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the sixth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. In the seventh Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the eighth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the ninth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the tenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the eleventh Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. In the twelfth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the thirteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the fourteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the fifteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the sixteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.56+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co29O40 by Materials Project

Co29O40 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-nine inequivalent Co+2.76+ sites. In the first Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is one shorter (1.94 Å) and three longer (1.96 Å) Co–O bond length. In the second Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.07 Å. In the third Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.12 Å. In the fourth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the fifth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.12 Å. In the sixth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.10 Å. In the seventh Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.09 Å. In the eighth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.06 Å. In the ninth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Co–O bond distances ranging from 1.93–1.96 Å. In the tenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.07 Å. In the eleventh Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.07 Å. In the twelfth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Co–O bond distances ranging from 1.95–1.98 Å. In the thirteenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.00–2.09 Å. In the fourteenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.96 Å. In the fifteenth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the sixteenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.08 Å. In the seventeenth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the eighteenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.08 Å. In the nineteenth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the twentieth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.06 Å. In the twenty-first Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.07 Å. In the twenty-second Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–2.07 Å. In the twenty-third Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Co–O bond distances ranging from 1.97–2.00 Å. In the twenty-fourth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.15 Å. In the twenty-fifth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–2.12 Å. In the twenty-sixth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.96 Å. In the twenty-seventh Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–64°. There is three shorter (1.96 Å) and one longer (1.99 Å) Co–O bond length. In the twenty-eighth Co+2.76+ site, Co+2.76+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the twenty-ninth Co+2.76+ site, Co+2.76+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Co+2.76+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.76+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.76+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the eighth O2- site, O2- is bonded to four Co+2.76+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Co+2.76+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Co+2.76+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.76+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.76+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-fourth O2- site, O2- is bonded to four Co+2.76+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the thirty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.76+ atoms. In the thirty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.76+ atoms. In the fortieth O2- site, O2- is bonded to four Co+2.76+ atoms to form distorted corner-sharing OCo4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co23O32 by Materials Project

Co23O32 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Co+2.78+ sites. In the first Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.05 Å. In the second Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–2.08 Å. In the third Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the fourth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.95 Å. In the fifth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. In the sixth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the seventh Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–65°. There is one shorter (1.95 Å) and three longer (1.96 Å) Co–O bond length. In the eighth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.94 Å. In the ninth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–2.05 Å. In the tenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.03–2.12 Å. In the eleventh Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.08 Å. In the twelfth Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Co–O bond distances ranging from 1.93–1.99 Å. In the thirteenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.13 Å. In the fourteenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the fifteenth Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Co–O bond distances ranging from 1.94–1.97 Å. In the sixteenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–1.96 Å. In the seventeenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.99 Å. In the eighteenth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the nineteenth Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Co–O bond distances ranging from 1.92–1.99 Å. In the twentieth Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. In the twenty-first Co+2.78+ site, Co+2.78+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the twenty-second Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Co–O bond distances ranging from 1.95–2.00 Å. In the twenty-third Co+2.78+ site, Co+2.78+ is bonded to four O2- atoms to form corner-sharing CoO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the fifth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the eighth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra. In the ninth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.78+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the seventeenth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.78+ atoms. In the nineteenth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the twenty-first O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 tetrahedra. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Co+2.78+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to four Co+2.78+ atoms to form a mixture of distorted edge and corner-sharing OCo4 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded to four Co+2.78+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Co+2.78+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Co+2.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2La2Fe2Cu2O11 by Materials Project

Ba2La2Fe2Cu2O11 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.89 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–2.99 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, faces with four FeO6 octahedra, and faces with two equivalent CuO5 square pyramids. There are a spread of La–O bond distances ranging from 2.65–2.87 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, faces with four CuO6 octahedra, and faces with two equivalent FeO5 square pyramids. There are a spread of La–O bond distances ranging from 2.74–2.80 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five CuO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. In the second Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share corners with five CuO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There is one shorter (1.85 Å) and four longer (1.92 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 square pyramids that share a cornercorner with one CuO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There is one shorter (1.86 Å) and four longer (1.98 Å) Fe–O bond length. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five CuO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Fe–O bond distances ranging from 1.87–2.02 Å. There are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with five FeO6 octahedra, a cornercorner with one FeO5 square pyramid, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.90–2.00 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five FeO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cu–O bond distances ranging from 1.96–2.05 Å. In the third Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one FeO6 octahedra and corners with four equivalent FeO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 2.01 Å. In the fourth Cu3+ site, Cu3+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with five FeO6 octahedra and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There is four shorter (1.94 Å) and one longer (2.00 Å) Cu–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Fe3+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Fe3+, and one Cu3+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+, one Fe3+, and one Cu3+ atom. In the seventh O2- site, O2- is bonded to four Ba2+, one Fe3+, and one Cu3+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4FeCu octahedra. The corner-sharing octahedra tilt angles range from 9–17°. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Fe3+, and one Cu3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent La3+, one Fe3+, and one Cu3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Fe3+, and one Cu3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7O8 by Materials Project

Fe7O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Fe–O bond distances ranging from 2.15–2.22 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Fe–O bond distances ranging from 2.13–2.27 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Fe–O bond distances ranging from 2.14–2.21 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Fe–O bond distances ranging from 2.14–2.22 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 2.17–2.20 Å. In the sixth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Fe–O bond distances ranging from 2.17–2.21 Å. In the seventh Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Fe–O bond distances ranging from 2.06–2.16 Å. In the eighth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Fe–O bond distances ranging from 2.08–2.14 Å. In the ninth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Fe–O bond distances ranging from 2.10–2.29 Å. In the tenth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Fe–O bond distances ranging from 2.09–2.30 Å. In the eleventh Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Fe–O bond distances ranging from 2.19–2.32 Å. In the twelfth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Fe–O bond distances ranging from 2.19–2.32 Å. In the thirteenth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are three shorter (2.04 Å) and three longer (2.05 Å) Fe–O bond lengths. In the fourteenth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.05 Å) Fe–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.29+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra and edges with twelve OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six Fe+2.29+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra and edges with twelve OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to six Fe+2.29+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra and edges with twelve OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to six Fe+2.29+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra and edges with twelve OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the sixth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the seventh O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the eighth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the ninth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the tenth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the eleventh O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the twelfth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the thirteenth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the fourteenth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the fifteenth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the sixteenth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids.

36 MATERIALS SCIENCE↗