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DOE OSTI2020

Materials Data on Li(CoO2)2 by Materials Project

Li(CoO2)2 is Spinel structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are sixteen inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.93 Å. In the third Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the fourth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.06 Å. In the fifth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the sixth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.06 Å. In the seventh Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.07 Å. In the eighth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the ninth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.99–2.05 Å. In the tenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–2.06 Å. In the eleventh Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the twelfth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the thirteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.06 Å. In the fourteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.92 Å. In the fifteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.97–2.04 Å. In the sixteenth Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.98–2.06 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Co+3.50+ atoms to form distorted corner-sharing OLiCo3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2O5 by Materials Project

Nb2O5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are fifteen inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with three NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–32°. There are a spread of Nb–O bond distances ranging from 1.82–2.40 Å. In the second Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.34 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Nb–O bond distances ranging from 1.84–2.33 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–17°. There are a spread of Nb–O bond distances ranging from 1.87–2.28 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.30 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Nb–O bond distances ranging from 1.84–2.33 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–32°. There are a spread of Nb–O bond distances ranging from 1.84–2.34 Å. In the eighth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.56 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.41 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four NbO6 octahedra, a cornercorner with one NbO4 tetrahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of Nb–O bond distances ranging from 1.88–2.31 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of Nb–O bond distances ranging from 1.86–2.28 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–30°. There are a spread of Nb–O bond distances ranging from 1.81–2.36 Å. In the thirteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Nb–O bond distances ranging from 1.85–2.15 Å. In the fourteenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Nb–O bond distances ranging from 1.83–2.05 Å. In the fifteenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form corner-sharing NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. There is two shorter (1.86 Å) and two longer (1.88 Å) Nb–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to four Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to three Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb5+ atoms.

36 MATERIALS SCIENCE↗
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 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 Sr13Mn8O30 by Materials Project

Sr13Mn8O30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.02 Å. In the third Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–3.07 Å. In the fourth Sr2+ site, Sr2+ is bonded to five O2- atoms to form distorted SrO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one MnO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one OSr3O trigonal pyramid. There are a spread of Sr–O bond distances ranging from 2.36–2.74 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.99 Å. In the sixth Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share a cornercorner with one MnO4 tetrahedra, a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, and edges with two MnO5 trigonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.67 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–3.10 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.78 Å. In the ninth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.69 Å. In the tenth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–3.08 Å. In the eleventh Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.03 Å. In the twelfth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.88 Å. In the thirteenth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.07 Å. There are eight inequivalent Mn+4.25+ sites. In the first Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form corner-sharing MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 1.82–2.12 Å. In the second Mn+4.25+ site, Mn+4.25+ is bonded to four O2- atoms to form MnO4 tetrahedra that share a cornercorner with one SrO6 pentagonal pyramid, a cornercorner with one SrO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.85–2.10 Å. In the third Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one MnO4 tetrahedra, corners with two MnO5 trigonal bipyramids, and an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.89–2.11 Å. In the fourth Mn+4.25+ site, Mn+4.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.87–1.92 Å. In the fifth Mn+4.25+ site, Mn+4.25+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.00 Å. In the sixth Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SrO5 trigonal bipyramid, a cornercorner with one MnO5 trigonal bipyramid, an edgeedge with one SrO6 pentagonal pyramid, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.82–1.97 Å. In the seventh Mn+4.25+ site, Mn+4.25+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share a cornercorner with one SrO6 pentagonal pyramid and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.82–1.96 Å. In the eighth Mn+4.25+ site, Mn+4.25+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mn–O bond distances ranging from 1.82–2.47 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn+4.25+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+4.25+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the fifth O2- site, O2- is bonded to five Sr2+ atoms to form OSr5 trigonal bipyramids that share a cornercorner with one OSr5 trigonal bipyramid and an edgeedge with one OSr4Mn trigonal bipyramid. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. The O–O bond length is 1.46 Å. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Sr2+ and one Mn+4.25+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Mn+4.25+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Sr2+ and one Mn+4.25+ atom. In the thirteenth O2- site, O2- is bonded to three Sr2+ and one O2- atom to form distorted OSr3O trigonal pyramids that share a cornercorner with one SrO5 trigonal bipyramid, corners with two OSr5 trigonal bipyramids, and an edgeedge with one OSr4MnO octahedra. The O–O bond length is 1.52 Å. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. The O–O bond length is 1.47 Å. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sr2+, one Mn+4.25+, and one O2- atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Mn+4.25+ atoms. In the twenty-second O2- site, O2- is bonded to two Sr2+ and two Mn+4.25+ atoms to form distorted edge-sharing OSr2Mn2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Mn+4.25+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and two Mn+4.25+ atoms. In the twenty-fifth O2- site, O2- is bonded to five Sr2+ atoms to form distorted OSr5 trigonal bipyramids that share corners with two equivalent OSr4MnO octahedra, a cornercorner with one OSr5 trigonal bipyramid, a cornercorner with one OSr3O trigonal pyramid, an edgeedge with one OSr4Mn trigonal bipyramid, and an edgeedge with one OSr2Mn2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 40–52°. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one O2- atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to five Sr2+ atoms. In the twenty-eighth O2- site, O2- is bonded to four Sr2+, one Mn+4.25+, and one O2- atom to form distorted OSr4MnO octahedra that share corners with three OSr5 trigonal bipyramids and an edgeedge with one OSr3O trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded to four Sr2+ and one Mn+4.25+ atom to form distorted OSr4Mn trigonal bipyramids that share a cornercorner with one OSr4MnO octahedra, a cornercorner with one OSr3O trigonal pyramid, and edges with two OSr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Mn+4.25+ atom.

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 Ca2B5H2ClO10 by Materials Project

Ca2B5H2O10Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.47–2.54 Å. The Ca–Cl bond length is 2.79 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. There are one shorter (2.79 Å) and one longer (2.94 Å) Ca–Cl bond lengths. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.33–2.54 Å. The Ca–Cl bond length is 2.82 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to six O2- and two Cl1- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. There are one shorter (2.91 Å) and one longer (2.94 Å) Ca–Cl bond lengths. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.32–2.53 Å. The Ca–Cl bond length is 2.82 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.40–2.86 Å. The Ca–Cl bond length is 2.90 Å. There are fifteen inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.52 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the ninth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.51 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. In the twelfth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.54 Å. In the thirteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.50 Å. In the fourteenth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There is three shorter (1.48 Å) and one longer (1.51 Å) B–O bond length. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ca2+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted water-like geometry to two Ca2+ and two H1+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two Ca2+ atoms. In the second Cl1- site, Cl1- is bonded in a T-shaped geometry to three Ca2+ atoms. In the third Cl1- site, Cl1- is bonded in a T-shaped geometry to three Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Mn16O32 by Materials Project

Na7Mn16O32 is Hausmannite-derived 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Na–O bond distances ranging from 2.17–2.21 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–70°. There are a spread of Na–O bond distances ranging from 2.16–2.19 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are three shorter (2.14 Å) and one longer (2.17 Å) Na–O bond lengths. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Na–O bond distances ranging from 2.14–2.17 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–69°. There are a spread of Na–O bond distances ranging from 2.21–2.26 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are a spread of Na–O bond distances ranging from 2.18–2.22 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–73°. There are a spread of Na–O bond distances ranging from 2.14–2.19 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 distorted MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.27 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 NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.03 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 NaO4 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 fourth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.04 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 five NaO4 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 sixth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.06 Å. In the seventh Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.28 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 NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. In the ninth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.29 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 NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.02 Å. In the eleventh Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.28 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 NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the thirteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.27 Å. In the fourteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.24 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 five NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the sixteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.29 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the second O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the third O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.56+ atoms. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirty-first O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the thirty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe23O32 by Materials Project

Fe23O32 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Fe+2.78+ sites. In the first Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of Fe–O bond distances ranging from 1.86–1.97 Å. In the second Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.03 Å. In the third Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the fourth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.14 Å. In the fifth Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is one shorter (1.88 Å) and three longer (1.94 Å) Fe–O bond length. In the sixth Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There is two shorter (1.90 Å) and two longer (1.95 Å) Fe–O bond length. In the seventh Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. In the eighth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.10 Å. In the ninth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.21 Å. In the tenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the eleventh Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the twelfth Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Fe–O bond distances ranging from 1.85–1.98 Å. In the thirteenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–1.99 Å. In the fourteenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the fifteenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the sixteenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.18 Å. In the seventeenth Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Fe–O bond distances ranging from 1.89–1.98 Å. In the eighteenth Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Fe–O bond distances ranging from 1.91–1.94 Å. In the nineteenth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.12 Å. In the twentieth Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.07–2.19 Å. In the twenty-first Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the twenty-second Fe+2.78+ site, Fe+2.78+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.02 Å. In the twenty-third Fe+2.78+ site, Fe+2.78+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Fe–O bond distances ranging from 1.88–1.97 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 Fe+2.78+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.78+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.78+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.78+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.78+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Fe+2.78+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.78+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Ti3Si2GeO15 by Materials Project

Ca3Ti3GeSi2O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.61 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.61 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.61 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.68 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.68 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.70 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.70 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.70 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.70 Å. In the eleventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.68 Å. In the twelfth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.68 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.82–2.07 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.82–2.07 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ti–O bond distances ranging from 1.81–2.06 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.82–2.05 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Ti–O bond distances ranging from 1.82–2.05 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two GeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–39°. There are a spread of Ti–O bond distances ranging from 1.81–2.06 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.81–2.07 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one GeO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Ti–O bond distances ranging from 1.81–2.07 Å. There are four inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–56°. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. All Ge–O bond lengths are 1.77 Å. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. All Ge–O bond lengths are 1.77 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There is one shorter (1.76 Å) and three longer (1.77 Å) Ge–O bond length. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There is two shorter (1.65 Å) and two longer (1.66 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is two shorter (1.65 Å) and two 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is two shorter (1.65 Å) and two longer (1.66 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There is two shorter (1.64 Å) and two longer (1.66 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the twenty-sixth O2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Li3Fe6(PO4)8 by Materials Project

Na6Li3Fe6(PO4)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.88 Å. In the second 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 2.30–2.87 Å. In the third 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 2.35–2.91 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.69 Å. In the fifth 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 2.37–2.64 Å. In the sixth 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 2.30–3.12 Å. There are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.62 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.60 Å. There are six inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.94–2.30 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–66°. There are a spread of Fe–O bond distances ranging from 2.07–2.42 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of Fe–O bond distances ranging from 2.05–2.36 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–65°. There are a spread of Fe–O bond distances ranging from 2.07–2.30 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–57°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There is two shorter (1.53 Å) and two longer (1.60 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–63°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe+2.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two Fe+2.50+, and one P5+ atom to form distorted corner-sharing OLiFe2P tetrahedra. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.50+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe+2.50+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, one Fe+2.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, two Fe+2.50+, and one P5+ atom to form a mixture of distorted edge and corner-sharing OLiFe2P tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, one Li1+, one Fe+2.50+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe+2.50+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded to one Li1+, two Fe+2.50+, and one P5+ atom to form distorted edge-sharing OLiFe2P tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Fe+2.50+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Fe+2.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9U9O34 by Materials Project

Sr9U9O34 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.88 Å. In the third Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share a cornercorner with one UO7 pentagonal bipyramid and edges with two UO7 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.47–2.59 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.88 Å. In the fifth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.88 Å. In the sixth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.71 Å. In the seventh Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.88 Å. In the eighth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 hexagonal pyramids that share corners with three UO7 pentagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of Sr–O bond distances ranging from 2.49–2.63 Å. In the ninth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.86 Å. There are nine inequivalent U+5.56+ sites. In the first U+5.56+ site, U+5.56+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.32 Å. In the second U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with two UO7 pentagonal bipyramids, an edgeedge with one SrO7 hexagonal pyramid, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 2.00–2.38 Å. In the third U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.70 Å. In the fourth U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, an edgeedge with one SrO7 hexagonal pyramid, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 2.00–2.37 Å. In the fifth U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.99–2.44 Å. In the sixth U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 2.00–2.68 Å. In the seventh U+5.56+ site, U+5.56+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.98–2.40 Å. In the eighth U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid and corners with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 2.00–2.33 Å. In the ninth U+5.56+ site, U+5.56+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one SrO7 hexagonal pyramid, corners with two UO7 pentagonal bipyramids, and an edgeedge with one SrO7 hexagonal pyramid. There are a spread of U–O bond distances ranging from 2.01–2.34 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the third O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the fifth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and three U+5.56+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the eighth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the ninth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the eleventh O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twelfth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the thirteenth O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form distorted OSrU3 tetrahedra that share corners with seven OSrU3 tetrahedra and edges with three OSr3U tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the fifteenth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the sixteenth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the nineteenth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form distorted OSr3U tetrahedra that share corners with twelve OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the twentieth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the twenty-third O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form a mixture of distorted edge and corner-sharing OSrU3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form distorted OSr3U tetrahedra that share corners with eleven OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and three U+5.56+ atoms. In the thirtieth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the thirty-first O2- site, O2- is bonded to one Sr2+ and three U+5.56+ atoms to form distorted OSrU3 tetrahedra that share corners with seven OSr3U tetrahedra and edges with four OSrU3 tetrahedra. In the thirty-second O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two U+5.56+ atoms. In the thirty-fourth O2- site, O2- is bonded to three Sr2+ and one U+5.56+ atom to form a mixture of distorted edge and corner-sharing OSr3U tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tc6BiO18 by Materials Project

Tc6BiO18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Tc+5.50+ sites. In the first Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Tc–O bond distances ranging from 1.84–2.03 Å. In the second Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Tc–O bond distances ranging from 1.81–2.12 Å. In the third Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.07 Å. In the fourth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.06 Å. In the fifth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.86–2.06 Å. In the sixth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Tc–O bond distances ranging from 1.88–2.01 Å. In the seventh Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–52°. There are a spread of Tc–O bond distances ranging from 1.84–2.14 Å. In the eighth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 31–38°. There are a spread of Tc–O bond distances ranging from 1.85–2.00 Å. In the ninth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.85–2.08 Å. In the tenth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Tc–O bond distances ranging from 1.87–2.01 Å. In the eleventh Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 25–54°. There are a spread of Tc–O bond distances ranging from 1.83–2.09 Å. In the twelfth Tc+5.50+ site, Tc+5.50+ is bonded to six O2- atoms to form corner-sharing TcO6 octahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of Tc–O bond distances ranging from 1.86–2.04 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.16–2.97 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.87 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tc+5.50+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Tc+5.50+ and one Bi3+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Tc+5.50+ and one Bi3+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Tc+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaNa2Al4(SiO4)4 by Materials Project

BaNa2Al4Si4O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.80 Å. In the second 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 2.38–2.82 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 2.38–2.81 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.81 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.04 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.02 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.77 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.78 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.77 Å) Al–O bond length. There are eight inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. 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 AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.62 Å) and three 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 AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Al3+, and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, one Al3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9O17 by Materials Project

V9O17 is zeta iron carbide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent V+3.78+ sites. In the first V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. In the second V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of V–O bond distances ranging from 1.90–2.09 Å. In the third V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–64°. There are a spread of V–O bond distances ranging from 1.79–2.18 Å. In the fourth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of V–O bond distances ranging from 1.93–2.14 Å. In the fifth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of V–O bond distances ranging from 1.83–2.04 Å. In the sixth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–O bond distances ranging from 1.85–2.05 Å. In the seventh V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of V–O bond distances ranging from 1.87–2.10 Å. In the eighth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of V–O bond distances ranging from 1.88–2.02 Å. In the ninth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of V–O bond distances ranging from 1.81–2.16 Å. In the tenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of V–O bond distances ranging from 1.76–2.24 Å. In the eleventh V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–O bond distances ranging from 1.75–2.17 Å. In the twelfth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of V–O bond distances ranging from 1.85–2.17 Å. In the thirteenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of V–O bond distances ranging from 1.86–2.08 Å. In the fourteenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of V–O bond distances ranging from 1.89–2.02 Å. In the fifteenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of V–O bond distances ranging from 1.75–2.13 Å. In the sixteenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of distorted edge, face, and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of V–O bond distances ranging from 1.87–2.11 Å. In the seventeenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of V–O bond distances ranging from 2.02–2.05 Å. In the eighteenth V+3.78+ site, V+3.78+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of V–O bond distances ranging from 1.88–2.03 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four V+3.78+ atoms to form distorted edge-sharing OV4 trigonal pyramids. In the second O2- site, O2- is bonded to four V+3.78+ atoms to form distorted edge-sharing OV4 trigonal pyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.78+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the seventh O2- site, O2- is bonded to four V+3.78+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four V+3.78+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.78+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.78+ atoms. In the twenty-first O2- site, O2- is bonded to four V+3.78+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four V+3.78+ atoms to form a mixture of distorted edge and corner-sharing OV4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.78+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three V+3.78+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.78+ atoms. In the thirty-third O2- site, O2- is bonded in a trigonal planar geometry to three V+3.78+ atoms. In the thirty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three V+3.78+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CaAl3Si3SO16 by Materials Project

Na3CaAl3Si3SO16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–3.03 Å. In the second Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.97 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.42 Å. In the fifth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. In the sixth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.46 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.05 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. 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 a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are two inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.50 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to two Ca2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Ca2+ and one S6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ca2+, one Al3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Na1+ and one S6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one S6+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one S6+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ca2+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one S6+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Al3+, and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La16Cu8O31 by Materials Project

La16Cu8O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.74 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.89 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.74 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.69 Å. In the seventh La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.86 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.69 Å. In the ninth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.02 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.67 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.86 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.96 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.65 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.81 Å. In the sixteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.79 Å. There are eight inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cu–O bond distances ranging from 1.94–2.68 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cu–O bond distances ranging from 1.94–2.51 Å. In the sixth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.95–2.49 Å. In the seventh Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–O bond distances ranging from 1.93–2.61 Å. In the eighth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the third O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+1.75+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the ninth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the eleventh O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twelfth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-third O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twenty-fourth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+1.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the thirtieth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the thirty-first O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–72°. There are a spread of Li–O bond distances ranging from 1.85–2.30 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.37 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.23 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.27 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.15 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.26 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.87–2.27 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.17 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.30 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.59 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.01 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.00 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.03 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.00 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–2.02 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–35°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–34°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded

36 MATERIALS SCIENCE↗