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DOE OSTI2020

Materials Data on Li4Mn3Cl10 by Materials Project

Li4Mn3Cl10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra and edges with six MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.63 Å. In the second Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.45 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with four LiCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with five MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.58–2.60 Å. In the fourth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three LiCl6 octahedra and corners with nine MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–Cl bond distances ranging from 2.40–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are two shorter (2.39 Å) and two longer (2.45 Å) Li–Cl bond lengths. In the sixth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are four shorter (2.58 Å) and two longer (2.61 Å) Li–Cl bond lengths. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four equivalent MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.57–2.60 Å. In the eighth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.46 Å. In the ninth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Li–Cl bond distances ranging from 2.37–2.43 Å. In the tenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.57–2.61 Å. In the eleventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four equivalent MnCl6 octahedra. There are two shorter (2.57 Å) and four longer (2.59 Å) Li–Cl bond lengths. In the twelfth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.45 Å. In the thirteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.63 Å. In the fourteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with five LiCl4 tetrahedra, an edgeedge with one LiCl6 octahedra, and edges with five MnCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.54–2.64 Å. In the fifteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Li–Cl bond distances ranging from 2.39–2.48 Å. In the sixteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three LiCl6 octahedra and corners with nine MnCl6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Li–Cl bond distances ranging from 2.40–2.48 Å. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.48–2.64 Å. In the second Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with four LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.48–2.59 Å. In the third Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.47–2.65 Å. In the fourth Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.48–2.64 Å. In the fifth Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MnCl6 octahedra, and edges with four LiCl6 octahedra. There are two shorter (2.50 Å) and four longer (2.58 Å) Mn–Cl bond lengths. In the sixth Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with six LiCl4 tetrahedra, edges with two equivalent MnCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.50–2.58 Å. In the seventh Mn2+ site, Mn2+ is bonded to six Cl1- atoms to form MnCl6 octahedra that share corners with five LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.49–2.64 Å. There are thirty inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mn2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three Mn2+ atoms. In the fifth Cl1- site, Cl1- is bonded to two Li1+ and two Mn2+ atoms to form distorted ClLi2Mn2 trigonal pyramids that share corners with two ClLiMn3 trigonal pyramids and edges with three ClLi2Mn2 trigonal pyramids. In the sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Mn2+ atoms. In the eighth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form distorted ClLi2Mn2 trigonal pyramids that share corners with three ClLi2Mn2 trigonal pyramids and edges with three ClLiMn3 trigonal pyramids. In the ninth Cl1- site, Cl1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing ClLiMn3 trigonal pyramids. In the tenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the eleventh Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the twelfth Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the thirteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the seventeenth Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the eighteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twentieth Cl1- site, Cl1- is bonded to three Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Mn trigonal pyramids. In the twenty-first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent Mn2+ atoms. In the twenty-sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Mn2+ atom. In the twenty-seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two equivalent Mn2+ atoms. In the twenty-eighth Cl1- site, Cl1- is bonded to two Li1+ and two Mn2+ atoms to form a mixture of distorted edge and corner-sharing ClLi2Mn2 trigonal pyramids. In the twenty-ninth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent Mn2+ atoms to form distorted edge-sharing ClLi2Mn2 trigonal pyramids. In the thirtieth Cl1- site, Cl1- is bonded to one Li1+ and three Mn2+ atoms to form a mixture of distorted edge and corner-sharing ClLiMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Nb8O24 by Materials Project

Li7Nb8O24 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li sites. In the first Li site, Li is bonded to six O atoms to form distorted LiO6 octahedra that share corners with three NbO6 octahedra, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 61–62°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.35 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. In the sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. In the seventh Li site, Li is bonded to six O atoms to form distorted LiO6 pentagonal pyramids that share corners with three NbO6 octahedra, edges with three NbO6 octahedra, and a faceface with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Li–O bond distances ranging from 2.08–2.26 Å. In the eighth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.32 Å. In the ninth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the tenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the eleventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.29 Å. In the twelfth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the thirteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the fourteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.12–2.32 Å. There are sixteen inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the third Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the fourth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the fifth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.24 Å. In the sixth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.24 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the eighth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six NbO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 33–62°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the ninth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.23 Å. In the tenth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.17 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and a faceface with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.16 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–62°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the fourteenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.24 Å. In the fifteenth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.15 Å. In the sixteenth Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with six NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–61°. There are a spread of Nb–O bond distances ranging from 1.89–2.23 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fourth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eleventh O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fourteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fifteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the sixteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the eighteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the nineteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-eighth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the twenty-ninth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the thirtieth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the thirty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the thirty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the thirty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-eighth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fortieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-third O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the forty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-seventh O site, O is b

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti9ZnS16 by Materials Project

Ti9ZnS16 is beta indium sulfide-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are nine inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Ti–S bond distances ranging from 2.41–2.56 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form edge-sharing TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.39–2.50 Å. In the third Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one ZnS4 tetrahedra and edges with seven TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.49 Å. In the fourth Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent ZnS4 tetrahedra and edges with seven TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.37–2.52 Å. In the fifth Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent ZnS4 tetrahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.35–2.53 Å. In the sixth Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one ZnS4 tetrahedra and edges with seven TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.43–2.50 Å. In the seventh Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four equivalent TiS6 octahedra, a cornercorner with one ZnS4 tetrahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ti–S bond distances ranging from 2.41–2.50 Å. In the eighth Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent ZnS4 tetrahedra and edges with seven TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.39–2.50 Å. In the ninth Ti+3.33+ site, Ti+3.33+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent TiS6 octahedra, corners with two equivalent ZnS4 tetrahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Ti–S bond distances ranging from 2.38–2.52 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with twelve TiS6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (2.30 Å) and one longer (2.31 Å) Zn–S bond lengths. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.33+ atoms. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.33+ atoms. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.33+ atoms. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Ti+3.33+ atoms. In the eighth S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Ti+3.33+ and one Zn2+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.33+ atoms. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.33+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.33+ atoms. In the thirteenth S2- site, S2- is bonded to three Ti+3.33+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing STi3Zn trigonal pyramids. In the fourteenth S2- site, S2- is bonded to three Ti+3.33+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing STi3Zn tetrahedra. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ti+3.33+ atoms. In the sixteenth S2- site, S2- is bonded to three Ti+3.33+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing STi3Zn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl6O10 by Materials Project

MgAl6O10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–67°. There are a spread of Mg–O bond distances ranging from 1.90–2.00 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There is one shorter (1.92 Å) and three longer (1.96 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is three shorter (1.93 Å) and one longer (1.99 Å) Mg–O bond length. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is one shorter (1.90 Å) and three longer (1.93 Å) Mg–O bond length. There are nineteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Al–O bond distances ranging from 1.75–1.87 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Al–O bond distances ranging from 1.75–1.92 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.80–2.13 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.03 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.89 Å) and three longer (1.96 Å) Al–O bond length. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Al–O bond distances ranging from 1.83–1.86 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.03 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the sixteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.82 Å) and three longer (1.86 Å) Al–O bond length. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.01 Å. In the nineteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent AlO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.86 Å) and three longer (2.03 Å) Al–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the eighth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the tenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OMgAl3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Al3+ atoms to form distorted corner-sharing OAl4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al24Zn3O40 by Materials Project

Zn3Al24O40 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is three shorter (1.94 Å) and one longer (2.00 Å) Zn–O bond length. In the second Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is one shorter (1.90 Å) and three longer (1.92 Å) Zn–O bond length. In the third Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is one shorter (1.95 Å) and three longer (1.97 Å) Zn–O bond length. There are nineteen inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three ZnO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the third Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three ZnO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.02 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.78 Å) and one longer (1.91 Å) Al–O bond length. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.01 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.99 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.98 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.99 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.03 Å. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is one shorter (1.78 Å) and three longer (1.87 Å) Al–O bond length. In the thirteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There is three shorter (1.76 Å) and one longer (1.81 Å) Al–O bond length. In the fourteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Al–O bond distances ranging from 1.80–1.87 Å. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.97 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.04 Å. In the seventeenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There is three shorter (1.77 Å) and one longer (1.89 Å) Al–O bond length. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.04 Å. In the nineteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Al–O bond distances ranging from 1.83–1.86 Å. There are thirty inequivalent O sites. In the first O site, O is bonded to one Zn and three Al atoms to form a mixture of distorted edge and corner-sharing OAl3Zn trigonal pyramids. In the second O site, O is bonded to one Zn and three Al atoms to form distorted edge-sharing OAl3Zn tetrahedra. In the third O site, O is bonded to one Zn and three Al atoms to form a mixture of distorted edge and corner-sharing OAl3Zn trigonal pyramids. In the fourth O site, O is bonded in a trigonal planar geometry to one Zn and two Al atoms. In the fifth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one Zn and two equivalent Al atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eleventh O site, O is bonded to four Al atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twelfth O site, O is bonded in a trigonal planar geometry to one Zn and two equivalent Al atoms. In the thirteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded to four Al atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded to one Zn and three Al atoms to form distorted OAl3Zn tetrahedra that share corners with two OAl3Zn tetrahedra, edges with two OAl3Zn tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded to four Al atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-first O site, O is bonded to one Zn and three Al atoms to form distorted OAl3Zn tetrahedra that share corners with two equivalent OAl3Zn tetrahedra, edges with two equivalent OAl3Zn tetrahedra, and an edgeedge with one OAl4 trigonal pyramid. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three Al atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Zn and three Al atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-ninth O site, O is bonded in a distorted tetrahedral geometry to four Al atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Ti8O16 by Materials Project

Li3Ti8O16 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are two shorter (2.01 Å) and two longer (2.03 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve TiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are three shorter (2.02 Å) and one longer (2.03 Å) Li–O bond lengths. There are four inequivalent Ti+3.62+ sites. In the first Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.05 Å. In the second Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.04 Å. In the third Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.03 Å. In the fourth Ti+3.62+ site, Ti+3.62+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four LiO4 tetrahedra and edges with six TiO6 octahedra. There are two shorter (1.99 Å) and four longer (2.02 Å) Ti–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.62+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+ and three Ti+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti+3.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl6O10 by Materials Project

MgAl6O10 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Mg–O bond distances ranging from 1.88–2.00 Å. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mg–O bond distances ranging from 1.90–1.96 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Mg–O bond distances ranging from 1.92–2.03 Å. In the fourth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with twelve AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are three shorter (1.93 Å) and one longer (2.08 Å) Mg–O bond lengths. There are nineteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is three shorter (1.76 Å) and one longer (1.86 Å) Al–O bond length. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.02 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Al–O bond distances ranging from 1.75–1.87 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five AlO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.02 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is one shorter (1.76 Å) and three longer (1.90 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Al–O bond distances ranging from 1.77–1.89 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra and edges with six AlO6 octahedra. There is three shorter (1.87 Å) and three longer (1.98 Å) Al–O bond length. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.02 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four AlO4 tetrahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.03 Å. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There is three shorter (1.83 Å) and three longer (2.02 Å) Al–O bond length. In the eighteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Al–O bond distances ranging from 1.78–1.85 Å. In the nineteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Al–O bond distances ranging from 1.78–1.83 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fifth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Mg2+ and two equivalent Al3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the seventeenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 trigonal pyramids that share a cornercorner with one OMgAl3 tetrahedra, corners with three OMgAl3 trigonal pyramids, and an edgeedge with one OAl4 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to four Al3+ atoms to form a mixture of distorted corner and edge-sharing OAl4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted corner-sharing OMgAl3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-third O2- site, O2- is bonded to four Al3+ atoms to form distorted OAl4 trigonal pyramids that share corners with four OMgAl3 trigonal pyramids, an edgeedge with one OMgAl3 tetrahedra, and edges with two equivalent OAl4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form OMgAl3 tetrahedra that share corners with three OMgAl3 trigonal pyramids and edges with three OAl4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded to four Al3+ atoms to form distorted OAl4 trigonal pyramids that share corners with three OMgAl3 trigonal pyramids, an edgeedge with one OMgAl3 tetrahedra, and edges with two OAl4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KAl11O17 by Materials Project

KAl11O17 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.27 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.95 Å. There are eighteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. All Al–O bond lengths are 1.91 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is one shorter (1.90 Å) and five longer (1.91 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.04 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is three shorter (1.82 Å) and one longer (1.83 Å) Al–O bond length. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.05 Å. In the fourteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There is one shorter (1.72 Å) and three longer (1.80 Å) Al–O bond length. In the fifteenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–54°. There is one shorter (1.72 Å) and three longer (1.79 Å) Al–O bond length. In the sixteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the seventeenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the eighteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Al3+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to one K1+ and three Al3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V5Cl16 by Materials Project

Li5V5Cl16 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with five LiCl6 octahedra and corners with seven VCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Li–Cl bond distances ranging from 2.34–2.57 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra and edges with six VCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.52–2.63 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four VCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.48–2.68 Å. In the fourth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with four LiCl6 octahedra and corners with eight VCl6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. All Li–Cl bond lengths are 2.41 Å. There are three inequivalent V+2.20+ sites. In the first V+2.20+ site, V+2.20+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three VCl6 octahedra. There are a spread of V–Cl bond distances ranging from 2.44–2.52 Å. In the second V+2.20+ site, V+2.20+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with two equivalent LiCl6 octahedra, and edges with four VCl6 octahedra. There are a spread of V–Cl bond distances ranging from 2.44–2.53 Å. In the third V+2.20+ site, V+2.20+ is bonded to six Cl1- atoms to form VCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three VCl6 octahedra. There are a spread of V–Cl bond distances ranging from 2.38–2.57 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent V+2.20+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two V+2.20+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to three V+2.20+ atoms. In the fourth Cl1- site, Cl1- is bonded to one Li1+ and three V+2.20+ atoms to form distorted ClLiV3 trigonal pyramids that share corners with two equivalent ClLi3V tetrahedra, a cornercorner with one ClLi2V2 trigonal pyramid, and edges with three ClLi2V2 trigonal pyramids. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two equivalent V+2.20+ atoms. In the sixth Cl1- site, Cl1- is bonded to two Li1+ and two V+2.20+ atoms to form distorted ClLi2V2 trigonal pyramids that share a cornercorner with one ClLi2V2 trigonal pyramid and edges with three ClLiV3 trigonal pyramids. In the seventh Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one V+2.20+ atom. In the eighth Cl1- site, Cl1- is bonded to two Li1+ and two equivalent V+2.20+ atoms to form distorted ClLi2V2 trigonal pyramids that share corners with two equivalent ClLi3V tetrahedra, a cornercorner with one ClLiV3 trigonal pyramid, and edges with three ClLiV3 trigonal pyramids. In the ninth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent V+2.20+ atoms. In the tenth Cl1- site, Cl1- is bonded to three Li1+ and one V+2.20+ atom to form distorted ClLi3V tetrahedra that share a cornercorner with one ClLi3V tetrahedra, corners with two ClLiV3 trigonal pyramids, and an edgeedge with one ClLi3V tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH5SO4 by Materials Project

Na2H10SO8S crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four hydrogen sulfide molecules and four Na2H10SO8 ribbons oriented in the (1, 0, 0) direction. In each Na2H10SO8 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.52 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form edge-sharing NaO5 trigonal bipyramids. There are a spread of Na–O bond distances ranging from 2.35–2.45 Å. There are ten 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 0.99 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 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh 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 eighth 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 ninth 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 tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.48 Å) and one longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one S2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ba(SO)12 by Materials Project

K2Ba(SO3)4(S)8 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of sixteen hydrogen sulfide molecules and one K2Ba(SO3)4 framework. In the K2Ba(SO3)4 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.09 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.10 Å. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.04 Å. There are two inequivalent S+1.67+ sites. In the first S+1.67+ site, S+1.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the second S+1.67+ site, S+1.67+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.48 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one S+1.67+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one S+1.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S+1.67+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one S+1.67+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ba2+, and one S+1.67+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one S+1.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KS2O3 by Materials Project

KSO3S crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of sixteen hydrogen sulfide molecules and one KSO3 framework. In the KSO3 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.20 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.13 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.70–3.05 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.30 Å. There are four inequivalent S+2.50+ sites. In the first S+2.50+ site, S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the second S+2.50+ site, S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. In the third S+2.50+ site, S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. In the fourth S+2.50+ site, S+2.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.47 Å) and one longer (1.48 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.50+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.50+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two K1+ and one S+2.50+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.50+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.50+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.50+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.50+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one S+2.50+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S+2.50+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S+2.50+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one S+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CS3NO2F3 by Materials Project

N2(CF3)2(S)4(SO2)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen ammonia molecules, sixteen fluoroform molecules, thirty-two hydrogen sulfide molecules, and sixteen sulfur dioxide molecules.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbS7IF6 by Materials Project

(S)6SbSIF6 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is one-dimensional and consists of twenty-four hydrogen sulfide molecules and two SbSIF6 ribbons oriented in the (0, 0, 1) direction. In each SbSIF6 ribbon, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.91–1.95 Å. S+0.29+ is bonded in a single-bond geometry to one I1- atom. The S–I bond length is 2.36 Å. I1- is bonded in a 4-coordinate geometry to one S+0.29+ and three F1- atoms. There are a spread of I–F bond distances ranging from 2.87–3.65 Å. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Sb5+ and one I1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ and one I1- atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S5N2(O2F)4 by Materials Project

N2S(SO2F)4 is Ammonia-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, four hydrogen sulfide molecules, and sixteen SO2F clusters. In each SO2F cluster, S+2.80+ is bonded in a trigonal non-coplanar geometry to two O2- and one F1- atom. Both S–O bond lengths are 1.42 Å. The S–F bond length is 1.59 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+2.80+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+2.80+ atom. F1- is bonded in a single-bond geometry to one S+2.80+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S5N2ClO6 by Materials Project

N2(S)3S2O6Cl crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four ammonia molecules, six hydrogen sulfide molecules, and two S2O6Cl clusters. In each S2O6Cl cluster, there are two inequivalent S+1.40+ sites. In the first S+1.40+ site, S+1.40+ is bonded to four O2- atoms to form corner-sharing SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.44–1.81 Å. In the second S+1.40+ site, S+1.40+ is bonded to three O2- and one Cl1- atom to form distorted corner-sharing SClO3 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.57 Å. The S–Cl bond length is 2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two S+1.40+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S+1.40+ atom. Cl1- is bonded in a single-bond geometry to one S+1.40+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on S4N2O3F by Materials Project

N2(S)3SO3F crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight ammonia molecules, twelve hydrogen sulfide molecules, and four SO3F clusters. In each SO3F cluster, S+0.25+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.45 Å) and one longer (1.47 Å) S–O bond length. The S–F bond length is 1.64 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S+0.25+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S+0.25+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S+0.25+ atom. F1- is bonded in a single-bond geometry to one S+0.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si(O2F)2 by Materials Project

Mg3SiO4F2 is beta indium sulfide-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with six MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, edges with three MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Mg–O bond distances ranging from 2.02–2.19 Å. There are one shorter (2.01 Å) and one longer (2.05 Å) Mg–F bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- and two equivalent F1- atoms to form MgO4F2 octahedra that share corners with eight equivalent MgO4F2 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent MgO4F2 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Mg–O bond distances ranging from 2.05–2.23 Å. Both Mg–F bond lengths are 2.04 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six MgO4F2 octahedra and edges with three MgO4F2 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mg2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mg2+ and one Si4+ atom. F1- is bonded in a distorted trigonal planar geometry to three Mg2+ atoms.

36 MATERIALS SCIENCE↗