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Materials Data on Gd2Ti2O7 by Materials Project

Gd2Ti2O7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.69 Å. In the second Gd3+ site, Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Gd–O bond distances ranging from 2.22–2.44 Å. In the third Gd3+ site, Gd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.32–2.69 Å. In the fourth Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Gd–O bond distances ranging from 2.26–2.45 Å. In the fifth Gd3+ site, Gd3+ is bonded to seven O2- atoms to form GdO7 pentagonal bipyramids that share corners with four TiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Gd–O bond distances ranging from 2.22–2.44 Å. In the sixth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.59 Å. In the seventh Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with three GdO8 hexagonal bipyramids, edges with six TiO6 octahedra, and an edgeedge with one TiO7 pentagonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.17–2.59 Å. In the eighth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with six GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.77 Å. In the ninth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with four GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.59 Å. In the tenth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with five GdO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.22–2.55 Å. In the eleventh Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.22–2.83 Å. In the twelfth Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share edges with two equivalent GdO8 hexagonal bipyramids, edges with six TiO6 octahedra, and an edgeedge with one TiO7 pentagonal bipyramid. There are a spread of Gd–O bond distances ranging from 2.17–2.59 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra, an edgeedge with one GdO8 hexagonal bipyramid, edges with two equivalent TiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are a spread of Ti–O bond distances ranging from 2.04–2.16 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two TiO7 pentagonal bipyramids, and edges with two GdO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and corners with two GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with four GdO8 hexagonal bipyramids, and an edgeedge with one TiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the fifth Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra, an edgeedge with one GdO8 hexagonal bipyramid, edges with two equivalent TiO6 octahedra, and edges with two equivalent GdO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 37°. There are a spread of Ti–O bond distances ranging from 1.98–2.24 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, and edges with four GdO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with five GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.95–1.99 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.94–2.01 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.98–2.00 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four equivalent GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, edges with three GdO8 hexagonal bipyramids, and an edgeedge with one TiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one GdO7 pentagonal bipyramid, and edges with four GdO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with seven OGdTi3 tetrahedra and edges with three OGd3Ti tetrahedra. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with ten OGd2Ti2 tetrahedra and an edgeedge with one OGd3Ti tetrahedra. In the sixth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with six OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the seventh O2- site, O2- is bonded to two Gd3+ and two Ti4+ atoms to form a mixture of distorted corner and edge-sharing OGd2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two equivalent Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with six OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OGd3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+ and two equivalent Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form OGd3Ti tetrahedra that share corners with six OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Gd3+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Gd3+ and three Ti4+ atoms to form distorted OGdTi3 tetrahedra that share corners with two OGd3Ti tetrahedra and edges with three OGd2Ti2 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Gd3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two equivalent Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded to three Gd3+ and one Ti4+ atom to form a mixture of distorted corner and edge-sharing OGd3Ti tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Gd3+ and two Ti4+ atoms. In the thirty-seventh O2- site, O2- is bonded to four Gd3+ atoms to form corner-sharing OGd4 tetrahedra. In the thirty-eighth O2- site, O2- is bo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Cd(Si5O12)2 by Materials Project

CdAl2(Si5O12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.22–2.54 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.30–2.40 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.83 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.84 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. There are twenty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.65 Å. In the nineteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+, one Al3+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+, one Al3+, and one Si4+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Si4+ atoms. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPr2Ti2ZnO9 by Materials Project

CaPr2Ti2ZnO9 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.84 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.83 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. There are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.79 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.77 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.76 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.78 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.77 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.78 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.79 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ZnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of Ti–O bond distances ranging from 1.88–2.34 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two ZnO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. There are a spread of Ti–O bond distances ranging from 1.88–2.34 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–36°. There are a spread of Ti–O bond distances ranging from 1.88–2.25 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of Ti–O bond distances ranging from 1.93–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There are a spread of Ti–O bond distances ranging from 1.92–2.09 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of Ti–O bond distances ranging from 1.88–2.25 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–35°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–31°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–38°. There are a spread of Zn–O bond distances ranging from 2.11–2.18 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–32°. There are a spread of Zn–O bond distances ranging from 2.10–2.19 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–39°. There are a spread of Zn–O bond distances ranging from 2.10–2.23 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Pr3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OPr2TiZn tetrahedra. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Pr3+, and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Pr3+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ca2+, one Pr3+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+, one Ti4+, and one Zn2+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Ti4+, and one Zn2+ atom. In the thirty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Pr3+, and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Pr3+, and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Pr3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OPr2TiZn tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom. In the thirty-sixth O2- site, O2- is bonded to one Ca2+, one Pr3+, one Ti4+, and one Zn2+ atom to form distorted corner-sharing OCaPrTiZn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Al11TlSi13O48 by Materials Project

Sr5TlAl11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–3.00 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.33–2.83 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.61 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.89 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.38 Å) and one longer (2.53 Å) Sr–O bond lengths. Tl1+ is bonded in a distorted L-shaped geometry to two O2- atoms. There are one shorter (2.58 Å) and one longer (2.76 Å) Tl–O bond lengths. There are eleven inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is one shorter (1.73 Å) and three longer (1.75 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.81 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.82 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.83 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.82 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.84 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.79 Å. There are thirteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Sr2+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Tl1+, and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted linear geometry to two Sr2+ and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sr2+ and two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Tl1+, and two Al3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Al3+ atoms. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Al3+, and one Si4+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3LiTi5Nb3O21 by Materials Project

LiBa3Ti5Nb3O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.78 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.71 Å. There are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.24 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.24 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.29 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.27 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.30 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.24 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Ti–O bond distances ranging from 1.83–2.33 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two NbO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–43°. There are a spread of Ti–O bond distances ranging from 1.85–2.27 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two NbO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Ti–O bond distances ranging from 1.82–2.33 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–43°. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two NbO6 octahedra, corners with three TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–44°. There are a spread of Ti–O bond distances ranging from 1.89–2.26 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two NbO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of Ti–O bond distances ranging from 1.85–2.31 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–49°. There are a spread of Ti–O bond distances ranging from 1.88–2.32 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Ti–O bond distances ranging from 1.86–2.37 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. There are six inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Nb–O bond distances ranging from 1.94–2.10 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with four TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Nb–O bond distances ranging from 1.94–2.17 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one NbO6 octahedra, corners with four TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Nb–O bond distances ranging from 1.89–2.27 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–45°. There are a spread of Nb–O bond distances ranging from 1.96–2.05 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Nb–O bond distances ranging from 1.99–2.04 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two NbO6 octahedra, corners with three TiO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Nb–O bond distances ranging from 1.95–2.12 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti4+, and one Nb5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ba2+, two Ti4+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, two Ti4+, and one Nb5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti4+, and one Nb5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, two Ti4+, and one Nb5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb5+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ba2+, two Ti4+, and one Nb5+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, one Ti4+, and one Nb5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ba2+, and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2NbCu2O9 by Materials Project

LiTi2NbCu2O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.80–2.49 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four NbO6 octahedra. The corner-sharing octahedra tilt angles range from 48–77°. There are a spread of Li–O bond distances ranging from 2.07–2.38 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.78 Å. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.76 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.68–2.39 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ti–O bond distances ranging from 1.90–2.35 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.61–2.36 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.32 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Ti–O bond distances ranging from 1.90–2.17 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.62–2.41 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–41°. There are a spread of Ti–O bond distances ranging from 1.89–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of Ti–O bond distances ranging from 1.85–2.38 Å. There are four inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–77°. There are a spread of Nb–O bond distances ranging from 1.96–2.22 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 30–50°. There are a spread of Nb–O bond distances ranging from 1.93–2.31 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–48°. There are a spread of Nb–O bond distances ranging from 1.90–2.39 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one NbO6 octahedra, and corners with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Nb–O bond distances ranging from 1.93–2.31 Å. There are eight inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.66–2.54 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted linear geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.67–2.33 Å. In the third Cu2+ site, Cu2+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.67–2.54 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.67–2.32 Å. In the fifth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.43 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.67–2.33 Å. In the seventh Cu2+ site, Cu2+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.69–2.50 Å. In the eighth Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.41 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, two Ti4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Cu2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two Ti4+, and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Cu2+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and two Cu2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and two Cu2+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ti4+ and two Cu2+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one Nb5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two Ti4+, and one Cu2+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Cu2+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and two Cu2+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Nb5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and two Cu2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Cu2+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti4+ and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two Ti4+, and two Cu2+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Ti4+, and one Cu2+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and two Cu2+ atoms. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Nb5+, and one Cu2+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, two Ti4+, and one Cu2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Ti4+, and two Cu2+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr2(PO4)3 by Materials Project

LiCr2(PO4)3 crystallizes in the triclinic P1 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 distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.54 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.54 Å. In the third Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.25 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.70 Å. There are eight inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.11 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.08 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.88–2.11 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.12 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.08 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–1.98 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.88–2.12 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–1.98 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 32–58°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 31–58°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr4+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr4+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeBi25O39 by Materials Project

Bi25FeO39 is Antimony trioxide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four BiO5 square pyramids. All Fe–O bond lengths are 1.93 Å. There are twenty-five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.63 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the third Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.47 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with five BiO5 square pyramids and a cornercorner with one FeO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.60 Å. In the fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.64 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.60 Å. In the seventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.71 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the ninth Bi3+ site, Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Bi–O bond lengths are 2.12 Å. In the tenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with five BiO5 square pyramids and a cornercorner with one FeO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.12–2.58 Å. In the eleventh Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.62 Å. In the twelfth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three BiO5 square pyramids and a cornercorner with one FeO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.61 Å. In the thirteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the fourteenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.69 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.60 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.47 Å. In the seventeenth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with three BiO5 square pyramids and a cornercorner with one FeO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.13–2.63 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.61 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.12–2.70 Å. In the twenty-first Bi3+ site, Bi3+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.10–2.72 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.46 Å. In the twenty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.63 Å. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.14–2.59 Å. In the twenty-fifth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted corner-sharing BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.11–2.66 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh O2- site, O2- is bonded to one Fe3+ and three Bi3+ atoms to form distorted corner-sharing OFeBi3 tetrahedra. In the eighth O2- site, O2- is bonded to one Fe3+ and three Bi3+ atoms to form distorted corner-sharing OFeBi3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirteenth O2- site, O2- is bonded to one Fe3+ and three Bi3+ atoms to form distorted corner-sharing OFeBi3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Bi3+ atoms to form distorted corner-sharing OBi4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ atoms. In the thirty-first O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-third O2- site, O2- is bonded to one Fe3+ and three Bi3+ atoms to form distorted corner-sharing OFeBi3 tetrahedra. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a trigonal planar geometry to three Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co7Re17O48 by Materials Project

Re17Co7O48 is beta Vanadium nitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Re+4.82+ sites. In the first Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three CoO6 octahedra, corners with five ReO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Re–O bond distances ranging from 1.90–2.02 Å. In the second Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of Re–O bond distances ranging from 1.94–2.02 Å. In the third Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with seven ReO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Re–O bond distances ranging from 1.94–2.05 Å. In the fourth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six ReO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Re–O bond distances ranging from 1.86–2.09 Å. In the fifth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four ReO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Re–O bond distances ranging from 1.94–2.08 Å. In the sixth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four ReO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of Re–O bond distances ranging from 1.94–2.10 Å. In the seventh Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Re–O bond distances ranging from 1.95–2.03 Å. In the eighth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three ReO6 octahedra, corners with five CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of Re–O bond distances ranging from 1.86–2.11 Å. In the ninth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three ReO6 octahedra, corners with five CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Re–O bond distances ranging from 1.94–2.03 Å. In the tenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four ReO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Re–O bond distances ranging from 1.93–2.10 Å. In the eleventh Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with seven ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Re–O bond distances ranging from 1.92–2.08 Å. In the twelfth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four ReO6 octahedra, corners with four CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Re–O bond distances ranging from 1.94–2.08 Å. In the thirteenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with seven ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Re–O bond distances ranging from 1.93–2.07 Å. In the fourteenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three CoO6 octahedra, corners with five ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Re–O bond distances ranging from 1.93–2.09 Å. In the fifteenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three ReO6 octahedra, corners with five CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Re–O bond distances ranging from 1.94–2.03 Å. In the sixteenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three ReO6 octahedra, corners with five CoO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Re–O bond distances ranging from 1.87–2.09 Å. In the seventeenth Re+4.82+ site, Re+4.82+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with three CoO6 octahedra, corners with five ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Re–O bond distances ranging from 1.93–2.09 Å. There are seven inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, corners with five ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CoO6 octahedra, corners with seven ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Co–O bond distances ranging from 2.00–2.15 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Co–O bond distances ranging from 2.06–2.23 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Co–O bond distances ranging from 2.07–2.12 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 39–52°. There are a spread of Co–O bond distances ranging from 2.02–2.13 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with six ReO6 octahedra, and edges with two equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Co–O bond distances ranging from 1.90–2.10 Å. In the seventh Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with eight ReO6 octahedra and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of Co–O bond distances ranging from 1.92–2.11 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Re+4.82+ and two Co2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re+4.82+ and two Co2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Re+4.82+ and two Co2+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to two Re+4.82+ and one Co2+ atom. In the seventeenth O2- site, O2- is bonded in a trigonal planar geometry to two Re+4.82+ and one Co2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to two Re+4.82+ and one Co2+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Re+4.82+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Re+4.82+ and two Co2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Re+4.82+ and two Co2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two Re+4.82+ and one Co2+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Re+4.82+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Re+4.82+ and one Co2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Re+4.82+ atoms. In the thirty-sixth O2- site, O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MoO3 by Materials Project

Li2MoO3 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.03–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.12–2.32 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Li–O bond distances ranging from 2.12–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.11–2.45 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.15–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Li–O bond distances ranging from 2.15–2.33 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent MoO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Li–O bond distances ranging from 2.10–2.29 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with four equivalent MoO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.06–2.30 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.11–2.39 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.10–2.25 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.15–2.23 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five LiO6 octahedra, edges with five MoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.11–2.27 Å. There are eight inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Mo–O bond distances ranging from 1.86–2.14 Å. In the second Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Mo–O bond distances ranging from 1.96–2.18 Å. In the third Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the fourth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mo–O bond distances ranging from 2.03–2.15 Å. In the fifth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mo–O bond distances ranging from 1.94–2.17 Å. In the sixth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Mo–O bond distances ranging from 2.03–2.18 Å. In the seventh Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with three MoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mo–O bond distances ranging from 1.98–2.18 Å. In the eighth Mo4+ site, Mo4+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six LiO6 octahedra, edges with four MoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Mo–O bond distances ranging from 2.12–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the second O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O2- site, O2- is bonded to five Li1+ and one Mo4+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three Mo4+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. In the fifth O2- site, O2- is bonded to five Li1+ and one Mo4+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the sixth O2- site, O2- is bonded to three Li1+ and three Mo4+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the seventh O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. In the ninth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form OLi4Mo2 octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the tenth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Mo4+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the twelfth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the thirteenth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the fourteenth O2- site, O2- is bonded to five Li1+ and one Mo4+ atom to form a mixture of edge and corner-sharing OLi5Mo octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fifteenth O2- site, O2- is bonded to five Li1+ and one Mo4+ atom to form OLi5Mo octahedra that share corners with six OLi4Mo2 octahedra and edges with twelve OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Mo4+ atoms to form a mixture of edge and corner-sharing OLi3Mo3 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. In the seventeenth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. In the eighteenth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the nineteenth O2- site, O2- is bonded to four Li1+ and two Mo4+ atoms to form a mixture of edge and corner-sharing OLi4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the twentieth O2- site, O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCoP2HO7 by Materials Project

NaCoP2HO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.49 Å. There are a spread of Na–O bond distances ranging from 2.33–2.98 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to one H1+ and seven O2- atoms. The Na–H bond length is 2.49 Å. There are a spread of Na–O bond distances ranging from 2.33–2.99 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.66 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.56 Å. There are a spread of Na–O bond distances ranging from 2.39–2.67 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–2.65 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.67 Å. There are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.28 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.06–2.30 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.29 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.30 Å. In the fifth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.04–2.27 Å. In the sixth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CoO6 octahedra. There are a spread of Co–O bond distances ranging from 2.05–2.28 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–59°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CoO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.08 Å) and one longer (1.39 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.43 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.42 Å) H–O bond length. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Co2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Co2+, one P5+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Co2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, two Co2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one P5+, and one H1+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one P5+, and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Co2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Co2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Co2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one P5+, and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Co2+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Co2+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+, one P5+, and one H1+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Co2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Mg5Al2Si11O36 by Materials Project

Ca6Mg5Al2Si11O36 is Esseneite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.83 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.77 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.76 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.78 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. There are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.15 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four SiO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.10 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–66°. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. There are eleven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–58°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two equivalent MgO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–58°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–61°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two Mg2+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Al3+, and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, one Al3+, and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Mg2+, and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3(AgO2)4 by Materials Project

Mn3(AgO2)4 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.03 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.06 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.02 Å. In the eleventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.10 Å. In the twelfth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one AgO4 trigonal pyramid and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. There are sixteen inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.17 Å) and one longer (2.30 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. Both Ag–O bond lengths are 2.25 Å. In the third Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.45–2.87 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.28–2.51 Å. In the fifth Ag1+ site, Ag1+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.09 Å) and one longer (2.15 Å) Ag–O bond lengths. In the sixth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.51–2.71 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.57 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.11–2.88 Å. In the ninth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.55 Å. In the tenth Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ag–O bond distances ranging from 2.31–2.62 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.14–2.42 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.19–2.32 Å. In the thirteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.22–2.65 Å. In the fourteenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.13–2.70 Å. In the fifteenth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.19 Å) and one longer (2.25 Å) Ag–O bond lengths. In the sixteenth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.58 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and one Ag1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn4+ and one Ag1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and one Ag1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Mn4+ and one Ag1+ atom. In the ninth O2- site, O2- is bonded to two Mn4+ and two Ag1+ atoms to form distorted corner-sharing OMn2Ag2 tetrahedra. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the sixteenth O2- site, O2- is bonded to two Mn4+ and two Ag1+ atoms to form distorted corner-sharing OMn2Ag2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mn4+ and two Ag1+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to two Mn4+ and two Ag1+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn4+ and two Ag1+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Ag1+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and three Ag1+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Mn4+ and one Ag1+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn4+ and one Ag1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted water-like geometry to two Mn4+ and two Ag1+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted tetrahedral geometry to two Mn4+ and two Ag1+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn4+ and two Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Pr6Mn11CrO36 by Materials Project

Ca6Pr6CrMn11O36 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. There are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.74 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.75 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.75 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.75 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.74 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.74 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are eleven inequivalent Mn+3.36+ sites. In the first Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the second Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the third Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the fourth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the fifth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–26°. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. In the sixth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the seventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the eighth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the ninth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. In the tenth Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.95–1.99 Å. In the eleventh Mn+3.36+ site, Mn+3.36+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.96–1.99 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Cr5+, and one Mn+3.36+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, one Cr5+, and one Mn+3.36+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Pr3+, and two Mn+3.36+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, one Cr5+, and one Mn+3.36+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, one Cr5+, and one Mn+3.36+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, one Cr5+, and one Mn+3.36+ atom. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Pr3+, one Cr5+, and one Mn+3.36+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Pr3+, and two Mn+3.36+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10Pb14O39 by Materials Project

Nb10Pb14O39 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra, a cornercorner with one PbO5 trigonal bipyramid, and corners with two equivalent NbO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 16°. There are a spread of Nb–O bond distances ranging from 1.88–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share a cornercorner with one NbO6 octahedra and a cornercorner with one PbO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Nb–O bond distances ranging from 1.87–2.10 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. There are a spread of Nb–O bond distances ranging from 1.90–2.25 Å. In the fourth Nb5+ site, Nb5+ is bonded to five O2- atoms to form corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.87–2.19 Å. In the fifth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.80–2.42 Å. In the sixth Nb5+ site, Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.81–2.38 Å. In the seventh Nb5+ site, Nb5+ is bonded to five O2- atoms to form corner-sharing NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.86–2.13 Å. In the eighth Nb5+ site, Nb5+ is bonded to five O2- atoms to form distorted NbO5 trigonal bipyramids that share an edgeedge with one PbO5 trigonal bipyramid. There are a spread of Nb–O bond distances ranging from 1.83–2.08 Å. In the ninth Nb5+ site, Nb5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.18 Å. In the tenth Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share a cornercorner with one PbO5 trigonal bipyramid and corners with two equivalent NbO5 trigonal bipyramids. There are a spread of Nb–O bond distances ranging from 1.84–1.93 Å. There are fourteen inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.15–2.31 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–2.90 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–2.91 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.56 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–3.17 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.15 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.87 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.30–3.07 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.37–2.78 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.93 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.97 Å. In the twelfth Pb2+ site, Pb2+ is bonded to five O2- atoms to form distorted PbO5 trigonal bipyramids that share a cornercorner with one NbO4 tetrahedra, corners with two NbO5 trigonal bipyramids, and an edgeedge with one NbO5 trigonal bipyramid. There are a spread of Pb–O bond distances ranging from 2.34–2.81 Å. In the thirteenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.16–2.42 Å. In the fourteenth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.00 Å. There are thirty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Nb5+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and one Pb2+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Pb2+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and two Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Pb2+ atom. In the twenty-eighth O2- site, O2- is bonded to four Pb2+ atoms to form OPb4 tetrahedra that share a cornercorner with one ONb3Pb trigonal pyramid and an edgeedge with one OPb4 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the thirtieth O2- site, O2- is bonded to three Nb5+ and one Pb2+ atom to form distorted corner-sharing ONb3Pb trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and one Pb2+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and one Pb2+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and three Pb2+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Pb2+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Pb2+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Si8HO32 by Materials Project

Mg16Si8HO32 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Mg–O bond distances ranging from 2.09–2.27 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Mg–O bond distances ranging from 2.06–2.68 Å. In the fourth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Mg–O bond distances ranging from 2.06–2.27 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 2.12 Å. There are a spread of Mg–O bond distances ranging from 1.95–2.25 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Mg–O bond distances ranging from 2.08–2.24 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Mg–O bond distances ranging from 2.09–2.27 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Mg–O bond distances ranging from 2.09–2.19 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Mg–O bond distances ranging from 2.08–2.34 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Mg–O bond distances ranging from 2.08–2.25 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.28 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Mg–O bond distances ranging from 2.07–2.26 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Si–O bond distances ranging from 1.62–1.75 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. H is bonded in a 2-coordinate geometry to one Mg and two O atoms. There is one shorter (1.06 Å) and one longer (1.56 Å) H–O bond length. There are thirty-two inequivalent O sites. In the first O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the second O site, O is bonded to three Mg and one Si atom to form a mixture of distorted corner and edge-sharing OMg3Si tetrahedra. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted corner and edge-sharing OMg3Si trigonal pyramids. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to three Mg, one Si, and one H atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Mg, one Si, and one H atom. In the seventeenth O site, O is bonded to three Mg and one Si atom to form distorted edge-sharing OMg3Si tetrahedra. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the nineteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the twentieth O site, O is bonded in a distorted trigonal pyramidal geometry to three Mg and one Si atom. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Yb6Al13Si11N29O13 by Materials Project

Ba6Yb6Al13Si11N29O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to two N3- and four O2- atoms to form distorted BaN2O4 octahedra that share a cornercorner with one BaN7 pentagonal bipyramid, corners with three SiN3O tetrahedra, and corners with nine AlN2O2 tetrahedra. There are one shorter (2.63 Å) and one longer (2.77 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.53–2.79 Å. In the second Ba2+ site, Ba2+ is bonded to two N3- and four O2- atoms to form BaN2O4 octahedra that share corners with five AlN3O tetrahedra, corners with five SiN4 tetrahedra, and corners with two equivalent AlN2O2 trigonal pyramids. There are one shorter (2.58 Å) and one longer (2.75 Å) Ba–N bond lengths. There are a spread of Ba–O bond distances ranging from 2.55–2.77 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to one N3- and five O2- atoms. The Ba–N bond length is 2.62 Å. There are a spread of Ba–O bond distances ranging from 2.60–2.99 Å. In the fourth Ba2+ site, Ba2+ is bonded to six N3- atoms to form distorted BaN6 octahedra that share corners with five SiN4 tetrahedra, corners with six AlN3O tetrahedra, a cornercorner with one AlN2O2 trigonal pyramid, and a faceface with one YbN4O2 pentagonal pyramid. There are a spread of Ba–N bond distances ranging from 2.61–2.73 Å. In the fifth Ba2+ site, Ba2+ is bonded to seven N3- atoms to form distorted BaN7 pentagonal bipyramids that share a cornercorner with one BaN2O4 octahedra, corners with three AlN3O tetrahedra, corners with seven SiN4 tetrahedra, and edges with two AlN3O tetrahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Ba–N bond distances ranging from 2.63–3.07 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Ba–N bond distances ranging from 2.63–2.70 Å. The Ba–O bond length is 3.13 Å. There are six inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Yb–N bond distances ranging from 2.32–2.71 Å. In the second Yb3+ site, Yb3+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Yb–N bond distances ranging from 2.42–2.72 Å. In the third Yb3+ site, Yb3+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Yb–N bond distances ranging from 2.34–2.70 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 2-coordinate geometry to four N3- and four O2- atoms. There are a spread of Yb–N bond distances ranging from 2.36–3.02 Å. There are a spread of Yb–O bond distances ranging from 2.51–3.04 Å. In the fifth Yb3+ site, Yb3+ is bonded to four N3- and two O2- atoms to form distorted YbN4O2 pentagonal pyramids that share corners with two AlN3O tetrahedra, corners with four SiN4 tetrahedra, an edgeedge with one SiN4 tetrahedra, edges with two AlN3O tetrahedra, and a faceface with one BaN6 octahedra. There are a spread of Yb–N bond distances ranging from 2.44–2.53 Å. There are one shorter (2.49 Å) and one longer (2.51 Å) Yb–O bond lengths. In the sixth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Yb–N bond distances ranging from 2.41–2.76 Å. There are one shorter (2.44 Å) and one longer (2.64 Å) Yb–O bond lengths. There are thirteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form distorted AlN3O tetrahedra that share a cornercorner with one BaN2O4 octahedra, corners with two equivalent BaN7 pentagonal bipyramids, and corners with six SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 82°. There are a spread of Al–N bond distances ranging from 1.84–2.05 Å. The Al–O bond length is 1.85 Å. In the second Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent BaN6 octahedra, a cornercorner with one YbN4O2 pentagonal pyramid, corners with two equivalent AlN3O tetrahedra, corners with four SiN4 tetrahedra, and an edgeedge with one YbN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 57–76°. There are a spread of Al–N bond distances ranging from 1.81–1.97 Å. The Al–O bond length is 1.97 Å. In the third Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share corners with three equivalent BaN2O4 octahedra, corners with three AlN3O tetrahedra, and corners with three SiN3O tetrahedra. The corner-sharing octahedra tilt angles range from 68–75°. There is one shorter (1.80 Å) and one longer (1.85 Å) Al–N bond length. There is one shorter (1.81 Å) and one longer (1.83 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent BaN6 octahedra, a cornercorner with one YbN4O2 pentagonal pyramid, corners with two equivalent AlN3O tetrahedra, corners with four SiN4 tetrahedra, and an edgeedge with one YbN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 55–77°. There are a spread of Al–N bond distances ranging from 1.80–1.98 Å. The Al–O bond length is 1.95 Å. In the fifth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with three BaN2O4 octahedra, corners with two equivalent AlN3O tetrahedra, corners with two SiN4 tetrahedra, and corners with two equivalent AlN2O2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 54–91°. There are a spread of Al–N bond distances ranging from 1.84–1.97 Å. The Al–O bond length is 1.80 Å. In the sixth Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share corners with two SiN4 tetrahedra and corners with four AlN2O2 tetrahedra. There is one shorter (1.87 Å) and one longer (1.99 Å) Al–N bond length. There is one shorter (1.78 Å) and one longer (1.79 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent BaN2O4 octahedra, a cornercorner with one SiN4 tetrahedra, corners with five AlN2O2 tetrahedra, and an edgeedge with one BaN7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 56–86°. There are a spread of Al–N bond distances ranging from 1.85–1.99 Å. The Al–O bond length is 1.82 Å. In the eighth Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share corners with two SiN4 tetrahedra and corners with four AlN2O2 tetrahedra. There is one shorter (1.91 Å) and one longer (1.96 Å) Al–N bond length. There is one shorter (1.75 Å) and one longer (1.81 Å) Al–O bond length. In the ninth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form distorted AlN3O tetrahedra that share corners with three BaN2O4 octahedra, corners with two equivalent AlN3O tetrahedra, corners with two SiN4 tetrahedra, and corners with two equivalent AlN2O2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 55–89°. There are a spread of Al–N bond distances ranging from 1.83–2.03 Å. The Al–O bond length is 1.83 Å. In the tenth Al3+ site, Al3+ is bonded to three N3- and one O2- atom to form AlN3O tetrahedra that share corners with two equivalent BaN2O4 octahedra, a cornercorner with one SiN4 tetrahedra, corners with five AlN2O2 tetrahedra, and an edgeedge with one BaN7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 60–76°. There are a spread of Al–N bond distances ranging from 1.85–2.01 Å. The Al–O bond length is 1.82 Å. In the eleventh Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form AlN2O2 tetrahedra that share corners with two SiN4 tetrahedra and corners with four AlN2O2 tetrahedra. There is one shorter (1.94 Å) and one longer (1.96 Å) Al–N bond length. There is one shorter (1.79 Å) and one longer (1.81 Å) Al–O bond length. In the twelfth Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form distorted AlN2O2 trigonal pyramids that share corners with three BaN2O4 octahedra, corners with two SiN4 tetrahedra, and corners with four AlN3O tetrahedra. The corner-sharing octahedra tilt angles range from 55–89°. There is one shorter (1.86 Å) and one longer (1.99 Å) Al–N bond length. Both Al–O bond lengths are 1.80 Å. In the thirteenth Al3+ site, Al3+ is bonded to two N3- and two O2- atoms to form distorted AlN2O2 tetrahedra that share corners with two equivalent BaN2O4 octahedra, a cornercorner with one BaN7 pentagonal bipyramid, a cornercorner with one SiN4 tetrahedra, and corners with five AlN2O2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–74°. There is one shorter (1.86 Å) and one longer (1.99 Å) Al–N bond length. There is one shorter (1.81 Å) and one longer (1.85 Å) Al–O bond length. There are eleven inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O tetrahedra that share a cornercorner with one BaN2O4 octahedra, a cornercorner with one AlN2O2 tetrahedra, and corners with five SiN3O tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Si–N bond distances ranging from 1.71–1.98 Å. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form distorted SiN4 tetrahedra that share corners with three AlN2O2 tetrahedra and corners with three SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.66–1.77 Å. In the third Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with three equivalent YbN4O2 pentagonal pyramids, a cornercorner with one SiN4 tetrahedra, and corners with five AlN3O tetrahedra. There is one shorter (1.67 Å) and one longer (1.80 Å) Si–N bond length. There is one shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three equivalent BaN6 octahedra, a cornercorner with one SiN4 tetrahedra, corners with four AlN3O tetrahedra, and a cornercorner with one AlN2O2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 66–76°. There is three shorter (1.72 Å) and one longer (1.82 Å) Si–N bond length. In the fifth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with three equivalent BaN2O4 octahedra, corners with two SiN4 tetrahedra, corners with three AlN3O tetrahedra, and a cornercorner with one AlN2O2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 63–73°. There is one shorter (1.67 Å) and one longer (1.72 Å) Si–N bond length. There is one shorter (1.66 Å) and one longer (1.72 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four N3- atoms to form distorted SiN4 tetrahedra that share corners with three equivalent BaN7 pentagonal bipyramids, corners with two SiN4 tetrahedra, and corners with four AlN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.78 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form distorted SiN3O tetrahedra that share a cornercorner with one BaN2O4 octahedra, corners with two equivalent BaN7 pentagonal bipyramids, corners with two equivalent AlN3O tetrahedra, and corners with four SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 85°. There are a spread of Si–N bond distances ranging from 1.68–1.99 Å. The Si–O bond length is 1.73 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one BaN2O4 octahedra, a cornercorner with one AlN2O2 tetrahedra, and corners with five SiN4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ca7S12Cl(O24F)2 by Materials Project

Na13Ca7S12Cl(O24F)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.29–2.73 Å. The Na–Cl bond length is 2.65 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.61 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.32–2.73 Å. The Na–Cl bond length is 2.66 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.98 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.94 Å. In the eighth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.93 Å. In the ninth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.62 Å. In the eleventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.56–2.81 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.59 Å. In the thirteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.50 Å) and three longer (2.58 Å) Na–O bond lengths. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.59 Å. The Ca–F bond length is 2.37 Å. In the second Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.41–2.62 Å. The Ca–F bond length is 2.35 Å. In the third Ca site, Ca is bonded to six O and one Cl atom to form distorted CaClO6 pentagonal bipyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. The Ca–Cl bond length is 2.63 Å. In the fourth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. The Ca–F bond length is 2.36 Å. In the fifth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. The Ca–F bond length is 2.35 Å. In the sixth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.57 Å. The Ca–F bond length is 2.36 Å. In the seventh Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. The Ca–F bond length is 2.35 Å. There are twelve inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the tenth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the eleventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the twelfth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids and an edgeedge with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighteenth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-ninth O site, O is bonded to three Na and one S atom to form distorted ONa3S tetrahedra that share corners with six ONa2CaS tetrahedra and edges with two ONa3S tetrahedra. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-first O site, O is bonded to two Na, one Ca, and one S atom to form distorted ONa2CaS tetrahedra that share corners with three ONa3S tetrahedra and edges with two ONa2CaS tetrahedra. In the thirty-second O site, O is bonded to two Na, one Ca, and one S atom to form distorted ONa2CaS tetrahedra that share corners with three ONa3S tetrahedra and edges with two ONa2CaS tetrahedra.

36 MATERIALS SCIENCE↗