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Materials Data on Li2TiNb3O8 by Materials Project

Li2TiNb3O8 is Spinel-derived 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 three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Li–O bond distances ranging from 1.87–1.96 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Li–O bond distances ranging from 1.91–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–O bond distances ranging from 1.92–2.02 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.11 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 2.02–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NbO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.15 Å. There are twelve inequivalent Nb+3.33+ sites. In the first Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.00–2.16 Å. In the second Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.97–2.20 Å. In the third Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.05–2.11 Å. In the fourth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.29 Å. In the fifth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.07–2.28 Å. In the sixth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.03–2.13 Å. In the seventh Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.16–2.20 Å. In the eighth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.26 Å. In the ninth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.27 Å. In the tenth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.26 Å. In the eleventh Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.08–2.27 Å. In the twelfth Nb+3.33+ site, Nb+3.33+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 2.09–2.26 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+, one Ti4+, and two Nb+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form distorted OLiNb3 trigonal pyramids that share corners with two OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, and edges with three OLiTiNb2 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with three OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, edges with two OLiTiNb2 tetrahedra, and an edgeedge with one OLiNb3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form distorted OLiNb3 trigonal pyramids that share corners with four OLiNb3 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, and edges with two OLiTiNb2 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with three OLiTiNb2 tetrahedra, corners with two OLiNb3 trigonal pyramids, and an edgeedge with one OLiTiNb2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra, an edgeedge with one OLiTiNb2 tetrahedra, and an edgeedge with one OLiNb3 trigonal pyramid. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, an edgeedge with one OLiTiNb2 tetrahedra, and an edgeedge with one OLiNb3 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Nb+3.33+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiNb2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.33+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra and edges with two OLiNb3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiNb3 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-first O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra and edges with two OLiNb3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+3.33+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+3.33+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Nb+3.33+ atoms to form distorted OLiTiNb2 tetrahedra that share corners with four OLiTiNb2 tetrahedra and an edgeedge with one OLiNb3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Nb+3.33+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Nb+3.33+ atoms to form distorted OLiNb3 tetrahedra that share corners with three OLiTiNb2 tetrahedra, a cornercorner with one OLiNb3 trigonal pyramid, and an edgeedge with one OLiTiNb2 tetrahedra. In the thirty-first O2- site, O2- is bonded to

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3CoO8 by Materials Project

Li2V3CoO8 is Spinel-derived 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 three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is three shorter (1.99 Å) and one longer (2.00 Å) Li–O bond length. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CoO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. There are twelve inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.03 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.05 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.85–2.03 Å. In the sixth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.91–2.09 Å. In the seventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the eighth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.01 Å. In the ninth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.06 Å. In the tenth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. In the eleventh V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.10 Å. In the twelfth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CoO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.06 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.98 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–1.97 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–1.99 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+, two V4+, and one Co2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the seventh O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co tetrahedra. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V4+, and one Co2+ atom. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co tetrahedra. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V4+ atoms. In the thirty-first O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co tetrahedra. In the thirty-second O2- site, O2- is bonded to one Li1+, two V4+, and one Co2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Co trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8MnFe7(PO4)8 by Materials Project

Li8MnFe7(PO4)8 is Ilmenite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, corners with two PO4 tetrahedra, edges with two LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–70°. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Mn–O bond distances ranging from 2.14–2.30 Å. There are five inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.09–2.28 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.09–2.29 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.09–2.28 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Fe–O bond distances ranging from 2.08–2.28 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Fe–O bond distances ranging from 2.09–2.28 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. 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 a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+, one Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Fe2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaFe11O17 by Materials Project

NaFe11O17 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two 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 2.90–2.98 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 2.93–2.98 Å. There are twenty-two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Fe–O bond distances ranging from 1.80–1.92 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Fe–O bond distances ranging from 1.90–1.97 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There is four shorter (1.98 Å) and two longer (1.99 Å) Fe–O bond length. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There is five shorter (1.99 Å) and one longer (2.00 Å) Fe–O bond length. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Fe–O bond distances ranging from 1.77–1.90 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five 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 fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Fe–O bond distances ranging from 1.78–1.92 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Fe–O bond distances ranging from 1.80–1.92 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.94 Å) and three longer (1.95 Å) Fe–O bond length. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There is one shorter (1.92 Å) and three longer (1.95 Å) Fe–O bond length. In the twenty-first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Fe3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CuO2)2 by Materials Project

MgCu2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is three shorter (1.98 Å) and one longer (2.01 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with six CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Mg–O bond distances ranging from 1.98–2.03 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.08 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CuO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are twelve inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three MgO4 tetrahedra, corners with three CuO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.09 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.07 Å. In the third Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Cu–O bond lengths are 1.93 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CuO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the fifth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Cu–O bond distances ranging from 1.89–1.98 Å. In the sixth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.04 Å. In the eighth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is one shorter (1.91 Å) and three longer (1.94 Å) Cu–O bond length. In the ninth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CuO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.11 Å. In the tenth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.92 Å) and one longer (1.99 Å) Cu–O bond length. In the eleventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There is four shorter (1.96 Å) and two longer (2.03 Å) Cu–O bond length. In the twelfth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Cu–O bond distances ranging from 1.89–2.00 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded to two Mg2+ and two equivalent Cu3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Cu3+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form distorted OMg2Cu2 trigonal pyramids that share corners with three OMg2Cu2 trigonal pyramids and edges with two OMgCu3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the eighth O2- site, O2- is bonded to one Mg2+ and three Cu3+ atoms to form distorted corner-sharing OMgCu3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Mg2+ and three Cu3+ atoms to form a mixture of distorted corner and edge-sharing OMgCu3 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cu3+ atoms. In the eighteenth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Cu2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Mg2+ and two equivalent Cu3+ atoms to form distorted corner-sharing OMg2Cu2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cu3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCr2O4 by Materials Project

MgCr2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Mg–O bond distances ranging from 1.97–2.05 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three CrO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Mg–O bond distances ranging from 1.97–2.05 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CrO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CrO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent CrO6 octahedra. There are four shorter (2.09 Å) and two longer (2.11 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CrO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CrO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CrO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. There are twelve inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three MgO4 tetrahedra, corners with three CrO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CrO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the third Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CrO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the fifth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Cr–O bond distances ranging from 1.92–2.08 Å. In the sixth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MgO6 octahedra. There are one shorter (2.02 Å) and five longer (2.03 Å) Cr–O bond lengths. In the eighth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the ninth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CrO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the tenth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is two shorter (1.91 Å) and two longer (1.99 Å) Cr–O bond length. In the eleventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CrO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the twelfth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Cr–O bond distances ranging from 1.92–2.08 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cr2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cr2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Mg2+ and three Cr3+ atoms to form distorted OMgCr3 trigonal pyramids that share corners with six OMg2Cr2 trigonal pyramids and an edgeedge with one OMgCr3 trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cr2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the twelfth O2- site, O2- is bonded to two Mg2+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cr2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Cr3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded to two Mg2+ and two equivalent Cr3+ atoms to form distorted corner-sharing OMg2Cr2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the twenty-second O2- site, O2- is bonded to four Cr3+ atoms to form distorted OCr4 trigonal pyramids that share corners with six OMg2Cr2 trigonal pyramids and edges with two equivalent OMgCr3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Cr3+ atoms to form distorted OMgCr3 trigonal pyramids that share corners with six OMg2Cr2 trigonal pyramids and edges with two OCr4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(CuO2)2 by Materials Project

MgCu2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Mg–O bond distances ranging from 1.98–2.03 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.12 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.09 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are four shorter (2.05 Å) and two longer (2.08 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CuO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. There are twelve inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CuO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the second Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the third Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.04 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CuO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the fifth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.04 Å. In the sixth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cu–O bond distances ranging from 1.90–1.92 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.04 Å. In the eighth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CuO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.09 Å. In the ninth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There is one shorter (1.91 Å) and three longer (1.93 Å) Cu–O bond length. In the tenth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CuO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.93–2.10 Å. In the eleventh Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Cu–O bond distances ranging from 1.92–1.99 Å. In the twelfth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Cu–O bond distances ranging from 1.90–1.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the third O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMgCu3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cu3+ atoms. In the ninth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the fifteenth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Cu3+ atoms. In the seventeenth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form distorted corner-sharing OMg2Cu2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twentieth O2- site, O2- is bonded to two Mg2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cu2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cu3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCr2O4 by Materials Project

CaCr2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Ca–O bond distances ranging from 2.16–2.28 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three CrO4 tetrahedra, and edges with six CrO6 octahedra. There are three shorter (2.25 Å) and three longer (2.31 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Ca–O bond distances ranging from 2.15–2.28 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four CrO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.33 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six CrO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent CrO6 octahedra. There are four shorter (2.27 Å) and two longer (2.32 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six CrO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five CrO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.31 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six CrO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. There are twelve inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three CaO4 tetrahedra, corners with three CrO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.15 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent CrO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.12 Å. In the third Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Cr–O bond distances ranging from 1.90–2.12 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four CrO4 tetrahedra, edges with three CaO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.13 Å. In the fifth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Cr–O bond distances ranging from 1.91–2.37 Å. In the sixth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Cr–O bond distances ranging from 1.89–2.05 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.04–2.10 Å. In the eighth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Cr–O bond distances ranging from 1.90–2.09 Å. In the ninth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five CrO4 tetrahedra, edges with three CaO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.15 Å. In the tenth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Cr–O bond distances ranging from 1.90–2.11 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent CrO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. In the twelfth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cr–O bond distances ranging from 1.91–2.42 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Cr3+ atoms to form distorted OCa2Cr2 trigonal pyramids that share a cornercorner with one OCa2Cr2 tetrahedra, corners with four OCr4 trigonal pyramids, and edges with three OCa2Cr2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Cr3+ atoms to form distorted OCa2Cr2 trigonal pyramids that share corners with five OCr4 trigonal pyramids and edges with three OCa2Cr2 trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three Cr3+ atoms to form distorted OCaCr3 trigonal pyramids that share a cornercorner with one OCa2Cr2 tetrahedra, corners with five OCr4 trigonal pyramids, and edges with three OCa2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Cr3+ atoms to form distorted corner-sharing OCr4 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+ and two Cr3+ atoms to form distorted OCa2Cr2 trigonal pyramids that share corners with four OCa2Cr2 trigonal pyramids and edges with two OCaCr3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the ninth O2- site, O2- is bonded to one Ca2+ and three Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCaCr3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Cr3+ atoms to form corner-sharing OCa2Cr2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the twenty-second O2- site, O2- is bonded to four Cr3+ atoms to form distorted corner-sharing OCr4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(NiO2)2 by Materials Project

Zn(NiO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four NiO4 tetrahedra, edges with three NiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.02 Å. In the second Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Ni–O bond distances ranging from 1.93–1.97 Å. In the third Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.03 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.92–2.02 Å. In the fifth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ni–O bond distances ranging from 1.86–1.90 Å. In the sixth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five NiO4 tetrahedra, edges with three NiO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.93–2.06 Å. In the seventh Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Ni–O bond distances ranging from 1.89–1.91 Å. In the eighth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six NiO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Ni–O bond distances ranging from 1.93–1.98 Å. In the ninth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There is three shorter (1.95 Å) and one longer (1.97 Å) Ni–O bond length. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is two shorter (1.97 Å) and two longer (1.98 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six NiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.12 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four NiO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.10 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six NiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.12 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six NiO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent NiO6 octahedra. There are four shorter (2.03 Å) and two longer (2.11 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five NiO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.08 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ni3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Ni2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ni3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded to two equivalent Ni3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Ni2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ni3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Ni3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiO2)2 by Materials Project

Ca(NiO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–75°. There are a spread of Ca–O bond distances ranging from 2.15–2.26 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six NiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.27 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–72°. There are a spread of Ca–O bond distances ranging from 2.14–2.26 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four NiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.22–2.30 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent NiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.29 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.33 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five NiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.27 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.31 Å. There are twelve inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three CaO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.24 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.18 Å. In the third Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Ni–O bond distances ranging from 1.87–1.90 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four NiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.15 Å. In the fifth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Ni–O bond distances ranging from 1.90–2.01 Å. In the sixth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Ni–O bond distances ranging from 1.84–1.92 Å. In the seventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.92–2.19 Å. In the eighth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Ni–O bond distances ranging from 1.90–2.09 Å. In the ninth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five NiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.31 Å. In the tenth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Ni–O bond distances ranging from 1.89–2.08 Å. In the eleventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.85–1.94 Å. In the twelfth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Ni–O bond distances ranging from 1.99–2.21 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ni3+ atoms to form distorted OCa2Ni2 tetrahedra that share corners with two OCa2Ni2 tetrahedra, corners with five OCaNi3 trigonal pyramids, an edgeedge with one OCa2Ni2 tetrahedra, and an edgeedge with one OCa2Ni2 trigonal pyramid. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Ni3+ atoms to form distorted OCa2Ni2 trigonal pyramids that share corners with two equivalent OCa2Ni2 tetrahedra, corners with eight OCaNi3 trigonal pyramids, and edges with two equivalent OCa2Ni2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Ni3+ atoms to form distorted OCa2Ni2 tetrahedra that share a cornercorner with one OCa2Ni2 tetrahedra, corners with five OCa2Ni2 trigonal pyramids, an edgeedge with one OCa2Ni2 tetrahedra, and an edgeedge with one OCaNi3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with five OCa2Ni2 tetrahedra, corners with four OCa2Ni2 trigonal pyramids, and edges with two OCaNi3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the eighth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four equivalent OCa2Ni2 tetrahedra, corners with three equivalent OCa2Ni2 trigonal pyramids, and edges with two equivalent OCaNi3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ni3+ atoms. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with two equivalent OCa2Ni2 tetrahedra and corners with two equivalent OCaNi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ni3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ni3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ni3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Ni3+ atoms to form distorted corner-sharing OCa2Ni2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(MoO2)2 by Materials Project

Ca(MoO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–71°. There are a spread of Ca–O bond distances ranging from 2.21–2.32 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three MoO4 tetrahedra, and edges with six MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.38 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–70°. There are a spread of Ca–O bond distances ranging from 2.20–2.32 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.37 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.35 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.38 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.38 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.37 Å. There are twelve inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three CaO4 tetrahedra, corners with three MoO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.24 Å. In the second Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.25 Å. In the third Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Mo–O bond distances ranging from 2.05–2.23 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.21 Å. In the fifth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Mo–O bond distances ranging from 2.06–2.33 Å. In the sixth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of Mo–O bond distances ranging from 2.05–2.19 Å. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.19–2.21 Å. In the eighth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Mo–O bond distances ranging from 2.04–2.20 Å. In the ninth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.23 Å. In the tenth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Mo–O bond distances ranging from 2.04–2.23 Å. In the eleventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.23 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Mo–O bond distances ranging from 2.05–2.45 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Mo3+ atoms to form distorted corner-sharing OCa2Mo2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the fourth O2- site, O2- is bonded to four Mo3+ atoms to form distorted corner-sharing OMo4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the ninth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form distorted corner-sharing OCaMo3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form a mixture of edge and corner-sharing OCaMo3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form OCaMo3 trigonal pyramids that share corners with three OMo4 trigonal pyramids and an edgeedge with one OCaMo3 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form corner-sharing OCaMo3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Mo3+ atoms to form distorted corner-sharing OCa2Mo2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-second O2- site, O2- is bonded to four Mo3+ atoms to form distorted corner-sharing OMo4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y16Se16F15 by Materials Project

Y16Se16F15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Y sites. In the first Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.32 Å) and one longer (2.37 Å) Y–F bond lengths. In the second Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are two shorter (2.86 Å) and two longer (2.95 Å) Y–Se bond lengths. There are two shorter (2.31 Å) and one longer (2.36 Å) Y–F bond lengths. In the third Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe6 octahedra, and edges with four YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.30 Å) and one longer (2.36 Å) Y–F bond lengths. In the fourth Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe2F4 octahedra, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe6 octahedra, and edges with four YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.31 Å) and one longer (2.36 Å) Y–F bond lengths. In the fifth Y site, Y is bonded to two Se and four F atoms to form distorted YSe2F4 octahedra that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with six YSe2F4 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. Both Y–Se bond lengths are 2.85 Å. There are a spread of Y–F bond distances ranging from 2.24–2.42 Å. In the sixth Y site, Y is bonded to two Se and five F atoms to form distorted YSe2F5 hexagonal pyramids that share corners with six YSe6 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F5 hexagonal pyramids, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 55–61°. There are one shorter (2.82 Å) and one longer (2.87 Å) Y–Se bond lengths. There are a spread of Y–F bond distances ranging from 2.36–2.50 Å. In the seventh Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.86–2.94 Å. There are two shorter (2.30 Å) and one longer (2.36 Å) Y–F bond lengths. In the eighth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the ninth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the tenth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.84–2.93 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the eleventh Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe6 octahedra, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F5 hexagonal pyramids, and edges with four YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–Se bond distances ranging from 2.85–2.97 Å. There are two shorter (2.29 Å) and one longer (2.33 Å) Y–F bond lengths. In the twelfth Y site, Y is bonded to four Se and three F atoms to form distorted YSe4F3 pentagonal bipyramids that share corners with two equivalent YSe6 octahedra, corners with four YSe4F3 pentagonal bipyramids, edges with two equivalent YSe2F4 octahedra, and edges with four YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–Se bond distances ranging from 2.84–2.96 Å. There are two shorter (2.30 Å) and one longer (2.39 Å) Y–F bond lengths. In the thirteenth Y site, Y is bonded to six Se atoms to form YSe6 octahedra that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with two equivalent YSe2F4 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four YSe6 octahedra, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Y–Se bond distances ranging from 2.85–2.88 Å. In the fourteenth Y site, Y is bonded to six Se atoms to form YSe6 octahedra that share corners with two equivalent YSe2F5 hexagonal pyramids, corners with two equivalent YSe2F4 octahedra, corners with two equivalent YSe4F3 pentagonal bipyramids, edges with four YSe6 octahedra, and edges with two equivalent YSe4F3 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of Y–Se bond distances ranging from 2.85–2.92 Å. In the fifteenth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are a spread of Y–Se bond distances ranging from 2.86–2.94 Å. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. In the sixteenth Y site, Y is bonded to four Se and three F atoms to form a mixture of distorted edge and corner-sharing YSe4F3 pentagonal bipyramids. There are two shorter (2.87 Å) and two longer (2.94 Å) Y–Se bond lengths. There are two shorter (2.31 Å) and one longer (2.37 Å) Y–F bond lengths. There are sixteen inequivalent Se sites. In the first Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the second Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fourth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fifth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the seventh Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the eighth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the ninth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the tenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the eleventh Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the twelfth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the thirteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fourteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the fifteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. In the sixteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Y atoms. There are fifteen inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Y atoms. In the second F site, F is bonded in a trigonal planar geometry to three Y atoms. In the third F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fourth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fifth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the sixth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the seventh F site, F is bonded in a trigonal planar geometry to three Y atoms. In the eighth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the ninth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the tenth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the eleventh F site, F is bonded in a trigonal planar geometry to three Y atoms. In the twelfth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the thirteenth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fourteenth F site, F is bonded in a trigonal planar geometry to three Y atoms. In the fifteenth F site, F is bonded in a trigonal planar geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KFe11O17 by Materials Project

KFe11O17 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.97–3.47 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 3.00–3.47 Å. There are twenty-two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Fe–O bond distances ranging from 1.81–1.90 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the fifth Fe3+ site, Fe3+ 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 2.03–2.05 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Fe–O bond distances ranging from 1.79–1.91 Å. In the seventh Fe3+ site, Fe3+ 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 one shorter (2.02 Å) and five longer (2.04 Å) Fe–O bond lengths. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the tenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.04 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.82 Å) and three longer (1.90 Å) Fe–O bond length. In the seventeenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.05 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Fe–O bond distances ranging from 1.79–1.90 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There is one shorter (1.93 Å) and three longer (1.94 Å) Fe–O bond length. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There is one shorter (1.93 Å) and three longer (1.94 Å) Fe–O bond length. In the twenty-first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with five FeO4 tetrahedra and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. There are thirty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to three equivalent K1+ and two Fe3+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Fe3+ atoms. In the thirty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg10(Fe3O8)3 by Materials Project

Mg10(Fe3O8)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.12 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six FeO4 tetrahedra, edges with three MgO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the third Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with six MgO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Mg–O bond distances ranging from 1.98–2.02 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with three MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.99–2.24 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two MgO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the seventh Mg site, Mg is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.84–2.09 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share edges with three FeO6 octahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.95–2.18 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.22 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.26 Å. There are nine inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four FeO6 octahedra and corners with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is one shorter (1.89 Å) and three longer (1.95 Å) Fe–O bond length. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with five FeO6 octahedra and corners with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.93–1.99 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.11 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with six MgO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent MgO6 octahedra, a cornercorner with one MgO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Fe–O bond distances ranging from 2.02–2.17 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.11 Å. In the seventh Fe site, Fe is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.80–2.04 Å. In the eighth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with five MgO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.29 Å. In the ninth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three FeO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Fe–O bond distances ranging from 2.02–2.20 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mg and two Fe atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the sixth O site, O is bonded to three Mg and one Fe atom to form distorted OMg3Fe trigonal pyramids that share corners with two OMg2Fe2 trigonal pyramids and an edgeedge with one OMg3Fe trigonal pyramid. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the ninth O site, O is bonded to two Mg and three Fe atoms to form OMg2Fe3 square pyramids that share corners with three OMg3Fe2 square pyramids, corners with three OMg3Fe tetrahedra, edges with four OMg3Fe2 square pyramids, and an edgeedge with one OMg2Fe2 trigonal pyramid. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to one Mg and three Fe atoms. In the eleventh O site, O is bonded to two Mg and two Fe atoms to form distorted OMg2Fe2 trigonal pyramids that share corners with two OMg3Fe2 square pyramids, corners with two equivalent OMg3Fe tetrahedra, corners with two OMg3Fe trigonal pyramids, and an edgeedge with one OMg2Fe3 square pyramid. In the twelfth O site, O is bonded to three Mg and one Fe atom to form a mixture of distorted corner and edge-sharing OMg3Fe trigonal pyramids. In the thirteenth O site, O is bonded to three Mg and two Fe atoms to form OMg3Fe2 square pyramids that share corners with three OMg4Fe square pyramids, corners with two OMg3Fe tetrahedra, edges with five OMg3Fe2 square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the fourteenth O site, O is bonded to three Mg and one Fe atom to form OMg3Fe tetrahedra that share corners with seven OMg3Fe2 square pyramids, a cornercorner with one OMg3Fe tetrahedra, corners with two equivalent OMg2Fe2 trigonal pyramids, and edges with two OMg3Fe2 square pyramids. In the fifteenth O site, O is bonded to three Mg and two Fe atoms to form OMg3Fe2 square pyramids that share corners with three OMg3Fe2 square pyramids, corners with two OMg3Fe tetrahedra, edges with five OMg4Fe square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the sixteenth O site, O is bonded to three Mg and two Fe atoms to form OMg3Fe2 square pyramids that share corners with three OMg3Fe2 square pyramids, corners with two OMg3Fe tetrahedra, a cornercorner with one OMg2Fe2 trigonal pyramid, edges with five OMg4Fe square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the nineteenth O site, O is bonded to four Mg and one Fe atom to form OMg4Fe square pyramids that share corners with three OMg2Fe3 square pyramids, corners with two OMg3Fe tetrahedra, a cornercorner with one OMg2Fe2 trigonal pyramid, edges with five OMg3Fe2 square pyramids, and an edgeedge with one OMg3Fe tetrahedra. In the twentieth O site, O is bonded to three Mg and one Fe atom to form OMg3Fe tetrahedra that share corners with seven OMg3Fe2 square pyramids, a cornercorner with one OMg3Fe tetrahedra, and edges with two OMg3Fe2 square pyramids. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Fe atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms. In the twenty-third O site, O is bonded to four Mg and one Fe atom to form OMg4Fe square pyramids that share corners with three OMg3Fe2 square pyramids, corners with three OMg3Fe tetrahedra, and edges with four OMg3Fe2 square pyramids. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to two Mg and two Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(GaO2)2 by Materials Project

MgGa2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is two shorter (1.97 Å) and two longer (2.00 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four GaO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.08 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are four shorter (2.07 Å) and two longer (2.09 Å) Mg–O bond lengths. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five GaO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. There are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Ga–O bond distances ranging from 1.88–1.93 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four GaO4 tetrahedra, edges with three MgO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.07 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent GaO4 tetrahedra, edges with two MgO6 octahedra, and edges with four GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.08 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, edges with two equivalent GaO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.99–2.05 Å. In the fifth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There is two shorter (1.87 Å) and two longer (1.91 Å) Ga–O bond length. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five GaO4 tetrahedra, edges with three MgO6 octahedra, and edges with three GaO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.96–2.09 Å. In the seventh Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There is two shorter (1.88 Å) and two longer (1.93 Å) Ga–O bond length. In the eighth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with six MgO6 octahedra and corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Ga–O bond distances ranging from 1.88–1.95 Å. In the ninth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine GaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ga–O bond distances ranging from 1.89–1.96 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Ga3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Ga3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ga3+ atoms. In the sixteenth O2- site, O2- is bonded to four Ga3+ atoms to form a mixture of distorted corner and edge-sharing OGa4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form a mixture of distorted corner and edge-sharing OMgGa3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Mg2+ and three Ga3+ atoms to form distorted edge-sharing OMgGa3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr23S32 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al17(NO7)3 by Materials Project

Al17(NO7)3 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen 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 52–60°. There is two shorter (1.77 Å) and two longer (1.83 Å) Al–O bond length. 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 53–62°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the third Al3+ site, Al3+ is bonded to one N3- and three O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. The Al–N bond length is 1.82 Å. There is one shorter (1.79 Å) and two longer (1.85 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 six AlO4 tetrahedra and edges with five AlNO5 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the sixth Al3+ site, Al3+ is bonded to one N3- and three O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. The Al–N bond length is 1.82 Å. There are a spread of Al–O bond distances ranging from 1.83–1.87 Å. In the seventh Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. The Al–N bond length is 1.87 Å. There are a spread of Al–O bond distances ranging from 1.92–2.00 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlNO5 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.02 Å. In the ninth Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlO4 tetrahedra and edges with five AlNO5 octahedra. The Al–N bond length is 1.93 Å. There are a spread of Al–O bond distances ranging from 1.89–2.04 Å. In the tenth Al3+ site, Al3+ is bonded to one N3- and three O2- atoms to form corner-sharing AlNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. The Al–N bond length is 1.83 Å. There are a spread of Al–O bond distances ranging from 1.85–1.88 Å. In the eleventh Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlNO3 tetrahedra and edges with five AlNO5 octahedra. The Al–N bond length is 1.94 Å. There are a spread of Al–O bond distances ranging from 1.87–2.13 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlNO5 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.01 Å. In the thirteenth Al3+ site, Al3+ is bonded to two N3- and four O2- atoms to form AlN2O4 octahedra that share corners with six AlO4 tetrahedra and edges with six AlNO5 octahedra. There is one shorter (1.90 Å) and one longer (1.91 Å) Al–N bond length. There are a spread of Al–O bond distances ranging from 1.96–2.02 Å. In the fourteenth Al3+ site, Al3+ is bonded to two N3- and four O2- atoms to form AlN2O4 octahedra that share corners with six AlNO3 tetrahedra and edges with six AlNO5 octahedra. There is one shorter (1.90 Å) and one longer (1.91 Å) Al–N bond length. There are a spread of Al–O bond distances ranging from 1.92–2.01 Å. In the fifteenth Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. The Al–N bond length is 1.93 Å. There are a spread of Al–O bond distances ranging from 1.88–2.05 Å. In the sixteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlNO5 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.96 Å. In the seventeenth Al3+ site, Al3+ is bonded to one N3- and five O2- atoms to form AlNO5 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. The Al–N bond length is 1.87 Å. There are a spread of Al–O bond distances ranging from 1.90–1.97 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Al3+ atoms to form distorted corner-sharing NAl4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the third N3- site, N3- is bonded to four Al3+ atoms to form distorted corner-sharing NAl4 trigonal pyramids. There are twenty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Al3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three 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 in a rectangular see-saw-like geometry to four 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 in a distorted trigonal planar geometry to three 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 rectangular see-saw-like geometry to four 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 rectangular see-saw-like geometry to four 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 distorted 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 rectangular see-saw-like geometry to four Al3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeCl4 by Materials Project

Li2FeCl4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to five Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.37–3.12 Å. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–Cl bond distances ranging from 2.42–2.83 Å. In the third Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share a cornercorner with one LiCl4 tetrahedra, edges with two LiCl6 octahedra, and edges with five FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.51–2.64 Å. In the fourth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with six FeCl6 octahedra, edges with two LiCl6 octahedra, and edges with four FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–Cl bond distances ranging from 2.59–2.70 Å. In the fifth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with two LiCl6 octahedra and edges with six FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.52–2.61 Å. In the sixth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent FeCl6 octahedra, edges with two LiCl6 octahedra, and edges with four FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–Cl bond distances ranging from 2.43–2.90 Å. In the seventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with two equivalent LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are a spread of Li–Cl bond distances ranging from 2.52–2.75 Å. In the eighth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with two equivalent LiCl4 tetrahedra, edges with three FeCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.57 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.29–3.17 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.37–3.10 Å. In the eleventh Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.48–2.82 Å. In the twelfth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.44–2.73 Å. In the thirteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three equivalent LiCl4 tetrahedra, edges with two FeCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.44–2.75 Å. In the fourteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form distorted LiCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent FeCl6 octahedra, edges with two equivalent FeCl6 octahedra, edges with four LiCl6 octahedra, and a faceface with one LiCl4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–Cl bond distances ranging from 2.45–2.88 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Li–Cl bond distances ranging from 2.35–3.03 Å. In the sixteenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three FeCl6 octahedra, and edges with five LiCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.48–2.81 Å. In the seventeenth Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share corners with three LiCl4 tetrahedra, edges with three FeCl6 octahedra, and edges with five LiCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.48–2.61 Å. In the eighteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form LiCl4 tetrahedra that share corners with three FeCl6 octahedra and corners with nine LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Li–Cl bond distances ranging from 2.26–2.53 Å. In the nineteenth Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with six LiCl6 octahedra and corners with six FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Li–Cl bond distances ranging from 2.29–2.56 Å. In the twentieth Li1+ site, Li1+ is bonded to four Cl1- atoms to form distorted LiCl4 tetrahedra that share corners with four FeCl6 octahedra, corners with eight LiCl6 octahedra, and a faceface with one LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–73°. There are a spread of Li–Cl bond distances ranging from 2.27–2.59 Å. There are ten inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three equivalent LiCl6 octahedra, a cornercorner with one LiCl4 tetrahedra, edges with three LiCl6 octahedra, and edges with three FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–Cl bond distances ranging from 2.46–2.58 Å. In the second Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share a cornercorner with one LiCl4 tetrahedra, edges with three FeCl6 octahedra, and edges with four LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.38–2.59 Å. In the third Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with four LiCl6 octahedra and edges with four FeCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.43–2.53 Å. In the fourth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with four LiCl6 octahedra and edges with four FeCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.41–2.54 Å. In the fifth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share edges with three FeCl6 octahedra and edges with five LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.41–2.55 Å. In the sixth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with six LiCl6 octahedra, edges with two equivalent LiCl6 octahedra, and edges with four FeCl6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Fe–Cl bond distances ranging from 2.47–2.60 Å. In the seventh Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with two equivalent LiCl4 tetrahedra, an edgeedge with one FeCl6 octahedra, and edges with six LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.41–2.64 Å. In the eighth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three LiCl4 tetrahedra, an edgeedge with one FeCl6 octahedra, and edges with five LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.43–2.63 Å. In the ninth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three equivalent LiCl6 octahedra, corners with three equivalent LiCl4 tetrahedra, edges with two FeCl6 octahedra, and edges with four LiCl6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Fe–Cl bond distances ranging from 2.41–2.67 Å. In the tenth Fe2+ site, Fe2+ is bonded to six Cl1- atoms to form FeCl6 octahedra that share corners with three LiCl4 tetrahedra, an edgeedge with one FeCl6 octahedra, and edges with seven LiCl6 octahedra. There are a spread of Fe–Cl bond distances ranging from 2.42–2.69 Å. There are forty inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the second Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the third Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two Li1+ and one Fe2+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the ninth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the tenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Li1+ and two Fe2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the fourteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the fifteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Fe2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the seventeenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the nineteenth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to two Li1+ and two Fe2+ atoms. In the twentieth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one Li1+ and two Fe2+ atoms. In the twenty-first Cl1- site, Cl1- is bonded to three Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing ClLi3Fe trigonal pyramids. In the twenty-second Cl1- site, Cl1- is bonded to five Li1+ atoms to form distorted ClLi5 square pyramids that share corners with two equivalent ClLi5 square pyramids, a cornercorner with one ClLi2Fe2 tetrahedra, a cornercorner with one ClLi3Fe trigonal pyramid, an edgeedge with one ClLi4Fe2 octahedra, and edges with three ClLi4Fe square pyramids. In the twenty-third Cl1- site, Cl1- is bonded to four Li1+ and one Fe2+ atom to form distorted ClLi4Fe square pyramids that share corners with two equivalent ClLi4Fe square pyramids, a cornercorner with one ClLi3Fe trigonal pyramid, edges with three ClLi5 square pyramids, and an edgeedge with one ClLi3Fe trigonal pyramid. In the twenty-fourth Cl1- site, Cl1- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Fe2+ atom. In the twenty-fifth Cl1- site,

36 MATERIALS SCIENCE↗