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DOE OSTI2020

Materials Data on LiMn6O12 by Materials Project

LiMn6O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three 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 MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–20°. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six MnO6 octahedra and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–22°. There are a spread of Li–O bond distances ranging from 2.04–2.40 Å. There are eighteen inequivalent Mn+3.83+ sites. In the first Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the second Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Mn–O bond distances ranging from 1.96–2.21 Å. In the fourth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the fifth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the sixth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the seventh Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the eighth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the ninth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.90–1.96 Å. In the tenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.18 Å. In the eleventh Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the twelfth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share an edgeedge with one LiO6 octahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the thirteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fourteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the fifteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. In the sixteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the seventeenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eighteenth Mn+3.83+ site, Mn+3.83+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.89–2.01 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three Mn+3.83+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.83+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.83+ atoms to form corner-sharing OLiMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the sixteenth O2- site, O2- is bonded in a see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.83+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.83+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.83+ atoms. In the thirty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.83+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the thirty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.83+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.83+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2TiO5 by Materials Project

Yb2TiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.18–2.48 Å. In the second Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.19–2.37 Å. In the third Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with two equivalent YbO6 octahedra, a cornercorner with one TiO6 pentagonal pyramid, corners with two equivalent TiO5 square pyramids, a cornercorner with one TiO4 tetrahedra, and an edgeedge with one YbO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 75–80°. There are a spread of Yb–O bond distances ranging from 2.24–2.37 Å. In the fourth Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with two equivalent TiO5 trigonal bipyramids. There are a spread of Yb–O bond distances ranging from 2.12–2.44 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.23–2.53 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.18–2.50 Å. In the seventh Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.10–2.68 Å. In the eighth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.21–2.72 Å. In the ninth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one TiO6 octahedra, edges with two YbO7 pentagonal bipyramids, and edges with two TiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Yb–O bond distances ranging from 2.21–2.45 Å. In the tenth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YbO7 pentagonal bipyramid, a cornercorner with one TiO6 pentagonal pyramid, an edgeedge with one YbO6 octahedra, edges with two YbO7 pentagonal bipyramids, an edgeedge with one TiO6 pentagonal pyramid, and an edgeedge with one TiO5 square pyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Yb–O bond distances ranging from 2.28–2.53 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share corners with four equivalent YbO6 octahedra and edges with two equivalent YbO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Ti–O bond distances ranging from 1.80–2.01 Å. In the second 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 1.84–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to four O2- atoms to form TiO4 tetrahedra that share corners with two equivalent YbO6 octahedra and a cornercorner with one TiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ti–O bond distances ranging from 1.85–1.92 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share corners with two equivalent YbO6 octahedra, corners with two equivalent YbO7 pentagonal bipyramids, and edges with four YbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 1.85–2.00 Å. In the fifth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent YbO6 octahedra and a cornercorner with one TiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ti–O bond distances ranging from 1.85–2.30 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share an edgeedge with one TiO6 octahedra and edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.88–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four YbO7 pentagonal bipyramids, edges with two equivalent YbO7 pentagonal bipyramids, and an edgeedge with one TiO6 pentagonal pyramid. There are a spread of Ti–O bond distances ranging from 1.93–2.09 Å. In the eighth 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 1.86–2.27 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Yb3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Yb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Yb3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form corner-sharing OYb3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.72 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form distorted edge-sharing OYb2Ti2 tetrahedra. In the twelfth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with four OYb4 tetrahedra, an edgeedge with one OYb2Ti2 tetrahedra, and edges with two equivalent OYb3Ti trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.50 Å. In the sixteenth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share a cornercorner with one OYb3Ti tetrahedra, corners with two equivalent OYb3Ti trigonal pyramids, and an edgeedge with one OYb2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted pentagonal planar geometry to two equivalent Yb3+, one Ti4+, and two equivalent O2- atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.49 Å. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share corners with four OYb2Ti2 tetrahedra, an edgeedge with one OYb4 tetrahedra, and an edgeedge with one OYb2Ti2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one Ti4+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with three equivalent OYb3Ti tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti trigonal pyramids that share corners with two OYb4 tetrahedra, corners with two equivalent OYb3Ti trigonal pyramids, and edges with two OYb3Ti tetrahedra. In the twenty-seventh O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 tetrahedra that share corners with six OYb2Ti2 tetrahedra and edges with two equivalent OYb3Ti trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3P8O29 by Materials Project

Li6V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.26 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.19 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.27 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the eleventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.16 Å. In the twelfth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. There are five inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There is two shorter (1.91 Å) and four longer (1.95 Å) V–O bond length. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.89–2.05 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–1.99 Å. In the fourth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.05 Å. In the fifth V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–1.99 Å. There are fifteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. 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 two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–38°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. The O–V bond length is 2.05 Å. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. The O–V bond length is 1.96 Å. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonde

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi13Mo6(AsO14)3 by Materials Project

Bi13As3Mo6O42 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.80 Å) and one longer (1.84 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.80 Å) and one longer (1.84 Å) Mo–O bond length. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the fourth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.78–1.83 Å. In the fifth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.76–1.83 Å. In the sixth Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–1.85 Å. There are thirteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–3.05 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.06 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.88 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–2.92 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.95 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.97 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–2.86 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.19–2.84 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.86 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.81 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.03 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.18–3.04 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.15–3.06 Å. There are three inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. All As–O bond lengths are 1.83 Å. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.81–1.84 Å. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.82 Å) and two longer (1.85 Å) As–O bond length. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to four Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ and one As3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one As3+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one As3+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and two 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 distorted trigonal planar geometry to two Bi3+ and one As3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one As3+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Bi3+ and one As3+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to four Bi3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and three Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Bi3+ atoms. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Bi3+ and one As3+ atom. In the forty-second O2- site, O2- is bonded in a distorted water-like geometry to two Bi3+ and one As3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7V3P8O29 by Materials Project

Li7V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.70 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Li–O bond distances ranging from 1.87–2.22 Å. In the fourth 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 1.96–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.29 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.13 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.12 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Li–O bond distances ranging from 1.89–2.26 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.60 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.29 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–1.98 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.26–2.49 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.07 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.08 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.01 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.02 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. 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 corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.67+, and one P5+ ato

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V8O16 by Materials Project

Li3V8O16 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 VO6 octahedra and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Li–O bond distances ranging from 2.02–2.46 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six VO6 octahedra and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–21°. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. There are sixteen inequivalent V+3.62+ sites. In the first V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. In the second V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.09 Å. In the third V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two LiO4 tetrahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 9–18°. There are a spread of V–O bond distances ranging from 1.99–2.13 Å. In the fourth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.14 Å. In the fifth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of V–O bond distances ranging from 1.89–2.01 Å. In the sixth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four LiO4 tetrahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of V–O bond distances ranging from 2.01–2.14 Å. In the seventh V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. In the eighth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the ninth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.90–2.04 Å. In the tenth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the eleventh V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four LiO4 tetrahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the twelfth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.06 Å. In the thirteenth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of V–O bond distances ranging from 1.87–2.07 Å. In the fourteenth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two LiO4 tetrahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of V–O bond distances ranging from 1.93–2.04 Å. In the fifteenth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with six VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.09 Å. In the sixteenth V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form corner-sharing OLiV3 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.62+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the eighteenth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.62+ atoms. In the twenty-second O2- site, O2- is bonded in a see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.62+ atoms. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+3.62+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.62+ atoms. In the thirty-first O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids. In the thirty-second O2- site, O2- is bonded to one Li1+ and three V+3.62+ atoms to form a mixture of distorted edge and corner-sharing OLiV3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe11Si4(H4O9)3 by Materials Project

Fe11Si4(H4O9)3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Fe11Si4(H4O9)3 sheet oriented in the (0, -1, 1) direction. there are eleven inequivalent Fe+2.36+ sites. In the first Fe+2.36+ site, Fe+2.36+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Fe–O bond distances ranging from 1.89–1.91 Å. In the second Fe+2.36+ site, Fe+2.36+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Fe–O bond distances ranging from 1.88–1.92 Å. In the third Fe+2.36+ site, Fe+2.36+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.27 Å. In the fourth Fe+2.36+ site, Fe+2.36+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.10 Å. In the fifth Fe+2.36+ site, Fe+2.36+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.25 Å. In the sixth Fe+2.36+ site, Fe+2.36+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.22 Å. In the seventh Fe+2.36+ site, Fe+2.36+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the eighth Fe+2.36+ site, Fe+2.36+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.25 Å. In the ninth Fe+2.36+ site, Fe+2.36+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.10 Å. In the tenth Fe+2.36+ site, Fe+2.36+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.12–2.27 Å. In the eleventh Fe+2.36+ site, Fe+2.36+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two SiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There is two shorter (1.63 Å) and two longer (1.69 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There is two shorter (1.63 Å) and two longer (1.69 Å) Si–O bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.36+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted tetrahedral geometry to four Fe+2.36+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.36+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe+2.36+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe+2.36+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to four Fe+2.36+ atoms. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.36+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.36+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.36+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.36+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.36+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.36+ and one Si4+ atom. 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 distorted bent 120 degrees geometry to one Fe+2.36+ 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 one Fe+2.36+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe+2.36+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.36+ and one H1+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.36+ and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.36+ and one H1+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.36+ and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.36+ and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.36+ and one H1+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.36+ and one H1+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.36+ and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Fe+2.36+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2P4(HO8)2 by Materials Project

Li3V2P4(HO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one VO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Li–O bond distances ranging from 1.98–2.26 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.36 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.32 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.28 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.29 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. There are six inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.84–2.06 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.97–2.12 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.04 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.11 Å. In the fifth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.08 Å. In the sixth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.09 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 VO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 22–49°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–49°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–48°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 20–50°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.44 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to 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 linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.37 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a 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 fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.33 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeCo(PO4)3 by Materials Project

MnFeCo(PO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.90–2.30 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.36 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Mn–O bond distances ranging from 1.91–2.27 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mn–O bond distances ranging from 1.90–2.38 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.92–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 1.95–2.16 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Fe–O bond distances ranging from 1.95–2.19 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Fe–O bond distances ranging from 1.92–2.22 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.93–2.25 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Co–O bond distances ranging from 1.93–2.29 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.94–2.21 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Co–O bond distances ranging from 1.93–2.18 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 FeO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P5+ atom. In the

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ti3FeO8 by Materials Project

Li2Ti3FeO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are one shorter (2.01 Å) and three longer (2.03 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.18 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, and edges with six TiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.14–2.18 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three LiO4 tetrahedra, corners with three FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are three shorter (2.02 Å) and one longer (2.03 Å) Fe–O bond lengths. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. In the third Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are three shorter (2.02 Å) and one longer (2.03 Å) Fe–O bond lengths. In the fourth Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Fe–O bond distances ranging from 2.01–2.03 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe2+ atom to form distorted OLiTi2Fe trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OLiTi2Fe trigonal pyramids. In the sixth O2- site, O2- is bonded to three Ti4+ and one Fe2+ atom to form distorted OTi3Fe trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OLiTi2Fe trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe2+ atom to form distorted OLiTi2Fe trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OTi3Fe trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe2+ atom to form distorted OLiTi2Fe trigonal pyramids that share corners with twelve OLi2Ti2 trigonal pyramids and edges with three OTi3Fe trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Fe trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe2+ atom to form distorted OLiTi2Fe trigonal pyramids that share corners with twelve OTi3Fe trigonal pyramids and edges with three OLiTi2Fe trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Ti4+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OTi3Fe trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe2+ atom to form distorted OLiTi2Fe trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OTi3Fe trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OTi3Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ti4+ atoms to form distorted OLiTi3 trigonal pyramids that share corners with twelve OTi3Fe trigonal pyramids and edges with three OLi2Ti2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Li1+ and two Ti4+ atoms to form distorted OLi2Ti2 trigonal pyramids that share corners with twelve OLiTi2Fe trigonal pyramids and edges with three OLiTi3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, two Ti4+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OLiTi2Fe trigonal pyramids. In the twenty-second O2- site, O2- is bonded to three Ti4+ and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OTi3Fe trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one L

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3(SiO4)3 by Materials Project

Li4Fe3(SiO4)3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the second Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.06 Å. In the third Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.08 Å. In the fourth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.06 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. There are six inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.93 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.13 Å. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.93 Å. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.95 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the nineteenth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.67+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi19(S9I)3 by Materials Project

Bi19S27I3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.19 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.57 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.58 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.18 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.58 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.18 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.57 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.20 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.20 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.56 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.57 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.21 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.90–2.93 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.88–2.95 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. Both Bi–I bond lengths are 3.63 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.61 Å) and one longer (3.63 Å) Bi–I bond lengths. In the twenty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.61 Å) and one longer (3.66 Å) Bi–I bond lengths. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.60 Å) and one longer (3.66 Å) Bi–I bond lengths. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. Both Bi–I bond lengths are 3.63 Å. In the twenty-sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.62 Å) Bi–I bond lengths. In the twenty-seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.63 Å) Bi–I bond lengths. In the twenty-eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.97 Å. There are one shorter (3.60 Å) and one longer (3.66 Å) Bi–I bond lengths. In the twenty-ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. There are one shorter (3.62 Å) and one longer (3.63 Å) Bi–I bond lengths. In the thirtieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.60 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.63 Å) and one longer (3.65 Å) Bi–I bond lengths. In the thirty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.98 Å. There are one shorter (3.62 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.63 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.99 Å. There are one shorter (3.61 Å) and one longer (3.65 Å) Bi–I bond lengths. In the thirty-fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.63 Å) Bi–I bond lengths. In the thirty-sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.98 Å. There are one shorter (3.61 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.63 Å) Bi–I bond lengths. In the thirty-eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.63 Å) and one longer (3.64 Å) Bi–I bond lengths. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with two SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and edges with two SBi4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with three SBi5 square pyramids, a cornercorner with one SBi4 tetrahedra, and an edgeedge with one SBi5 square pyramid. In the sixth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with four SBi4 tetrahedra, and an edgeedge with one SBi4 tetrahedra. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with three SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and an edgeedge with one SBi4 tetrahedra. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with three SBi5 square pyramids, corners with two SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and edges with two SBi4 tetrahedra. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eighteenth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with two SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and edges with two SBi4 tetrahedra. In the nineteenth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra and edges with four SBi5 square pyramids. In the twentieth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra, edges with four SBi5 square pyramids, and an edgeedge with one SBi4 tetrahedra. In the twenty-first S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with two SBi4 tetrahedra and edges with four SBi5 square pyramids. In the twenty-second S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with two SBi4 tetrahedra and edges with three SBi5 square pyramids. In the twenty-third S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra, edges with two SBi5 square pyramids, and an edgeedge with one SBi4 tetrahedra. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fifth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra, edges with four SBi5 square pyramids, and an edgeedge with one SBi4 tetrahedra. In the twenty-sixth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with two SBi4 tetrahedra and edges with four SBi5 square pyramids. In the twenty-seventh S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a c

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeCo(PO4)3 by Materials Project

MnFeCo(PO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.91–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.90–2.30 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 pentagonal pyramids that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–2.31 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.30 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.91–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.95–2.21 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Fe–O bond distances ranging from 1.92–2.19 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 1.93–2.15 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Co–O bond distances ranging from 1.93–2.22 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Co–O bond distances ranging from 1.86–2.18 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Co–O bond distances ranging from 1.93–2.19 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Co–O bond distances ranging from 1.92–2.24 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 CoO6 octahedra, corners with two equivalent MnO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one MnO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two equivalent MnO6 pentagonal pyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one MnO6 pentagonal pyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co4+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3K5Mo8(P2O11)4 by Materials Project

Cs3K5Mo8(P2O11)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.11–3.61 Å. In the second Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.73 Å. In the third Cs1+ site, Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 3.12–3.72 Å. There are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to eight O2- atoms to form KO8 hexagonal bipyramids that share corners with two MoO6 octahedra, corners with two PO4 tetrahedra, and edges with four MoO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of K–O bond distances ranging from 2.74–2.93 Å. In the second K1+ site, K1+ is bonded to eight O2- atoms to form KO8 hexagonal bipyramids that share corners with two MoO6 octahedra, corners with two PO4 tetrahedra, and edges with four MoO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of K–O bond distances ranging from 2.74–2.93 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 3.00–3.42 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.31 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.30 Å. There are eight inequivalent Mo5+ sites. In the first Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.75–2.15 Å. In the second Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.15 Å. In the third Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.14 Å. In the fourth Mo5+ site, Mo5+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one KO8 hexagonal bipyramid, a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.75–2.15 Å. In the fifth Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.22 Å. In the sixth Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.22 Å. In the seventh Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.23 Å. In the eighth Mo5+ site, Mo5+ is bonded to six O2- atoms to form distorted MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 33°. There are a spread of Mo–O bond distances ranging from 1.74–2.23 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one KO8 hexagonal bipyramid and corners with four MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Mo5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Mo5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Mo5+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Mo5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cs1+, one K1+, one Mo5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cs1+, one K1+, one Mo5+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one K1+, and one Mo5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two K1+, and one Mo5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two K1+, and one Mo5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one K1+, and one Mo5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo5+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two K1+, and one Mo5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one K1+, and one Mo5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+, one K1+, and one Mo5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+, two K1+, and one Mo5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Mo5+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo5+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo5+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Mo5+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo5+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one K1+, one Mo5+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo5+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one Mo5+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo5+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Mo5+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo5+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Mo5+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, one Mo5+, and one P5+ atom. In the forty-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2GaP3H8(NO6)2 by Materials Project

Zn8Ga4P12H12(NO16)3(NH4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of five ammonium molecules and one Zn8Ga4P12H12(NO16)3 framework. In the Zn8Ga4P12H12(NO16)3 framework, there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.97 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.99 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.91–2.02 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.92–1.99 Å. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.98 Å. In the seventh Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–2.01 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.97 Å. There are four inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.86 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.86 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.88 Å. In the fourth Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.84–1.87 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 GaO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two ZnO4 tetrahedra and corners with two GaO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one GaO4 tetrahedra and corners with three ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. In the second N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.06 Å. In the third N3- site, N3- is bonded in a tetrahedral geometry to four H1+ atoms. There are a spread of N–H bond distances ranging from 1.03–1.05 Å. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.72 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.71 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.69 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- and one O2- atom. The H–O bond length is 1.70 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one P5+, and one H1+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaTeO3 by Materials Project

CaTeO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. In the third Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.64 Å. In the fourth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one CaO6 pentagonal pyramid, an edgeedge with one CaO7 hexagonal pyramid, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.44–2.57 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 2.38–2.71 Å. In the sixth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted edge-sharing CaO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.35–2.71 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.89 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted corner-sharing CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.24–2.58 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–3.02 Å. There are nine inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.92 Å. In the second Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.88 Å) and one longer (1.89 Å) Te–O bond length. In the third Te4+ site, Te4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.88–1.90 Å. In the fourth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.89 Å) and two longer (1.91 Å) Te–O bond length. In the fifth Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.87 Å) and two longer (1.89 Å) Te–O bond length. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.80 Å. In the seventh Te4+ site, Te4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.88 Å) and two longer (1.90 Å) Te–O bond length. In the eighth Te4+ site, Te4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.87–1.90 Å. In the ninth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.56 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te trigonal pyramids. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one Te4+ atom. In the third O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the sixth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and one Te4+ atom. In the tenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of corner and edge-sharing OCa3Te tetrahedra. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Te4+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Ca2+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Te4+ atoms. In the twenty-third O2- site, O2- is bonded to three Ca2+ and one Te4+ atom to form a mixture of distorted corner and edge-sharing OCa3Te tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca2+ and one Te4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Te4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Te4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ca2+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3PO7 by Materials Project

Nd3(PO4)O3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.62 Å. In the second Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.64 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.94 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.72 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.33–2.73 Å. In the sixth Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share a cornercorner with one NdO7 pentagonal bipyramid, corners with three PO4 tetrahedra, an edgeedge with one NdO7 pentagonal bipyramid, and a faceface with one NdO7 pentagonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.33–2.57 Å. In the seventh Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share a cornercorner with one NdO7 pentagonal bipyramid, corners with three PO4 tetrahedra, an edgeedge with one NdO7 pentagonal bipyramid, and a faceface with one NdO7 pentagonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.33–2.57 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.31–2.63 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.32–2.63 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NdO7 pentagonal bipyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent NdO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NdO7 pentagonal bipyramids. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the ninth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 tetrahedra. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Nd3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Nd3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of edge and corner-sharing ONd4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Nd3+ atoms to form a mixture of distorted edge and corner-sharing ONd4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Nd3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6Se11 by Materials Project

Dy6Se11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.98–3.14 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.00 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.03 Å. In the fourth Dy3+ site, Dy3+ is bonded in a distorted pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.89–2.99 Å. In the fifth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.00 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.13 Å. In the seventh Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.13 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.25 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.08 Å. In the tenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–2.99 Å. In the eleventh Dy3+ site, Dy3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.87–2.93 Å. In the twelfth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.94–3.08 Å. In the thirteenth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.25 Å. In the fourteenth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.20 Å. In the fifteenth Dy3+ site, Dy3+ is bonded in a pentagonal bipyramidal geometry to seven Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.86–2.95 Å. In the sixteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.03 Å. In the seventeenth Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.95–3.18 Å. In the eighteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.00 Å. In the nineteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.03 Å. In the twentieth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.03 Å. In the twenty-first Dy3+ site, Dy3+ is bonded in a 9-coordinate geometry to nine Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.96–3.12 Å. In the twenty-second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.97–3.04 Å. In the twenty-third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.92–3.01 Å. In the twenty-fourth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight Se+1.64- atoms. There are a spread of Dy–Se bond distances ranging from 2.93–3.05 Å. There are forty-four inequivalent Se+1.64- sites. In the first Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the second Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the third Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the fourth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the fifth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the sixth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the seventh Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the eighth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.46 Å. In the ninth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.55 Å. In the tenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the eleventh Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ atoms. In the twelfth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. In the thirteenth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.84 Å. In the fourteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the fifteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the sixteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the seventeenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the eighteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the nineteenth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twentieth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the twenty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ and two Se+1.64- atoms. The Se–Se bond length is 2.54 Å. In the twenty-second Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ atoms. In the twenty-third Se+1.64- site, Se+1.64- is bonded in a 2-coordinate geometry to four Dy3+ and one Se+1.64- atom. In the twenty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. The Se–Se bond length is 2.85 Å. In the twenty-fifth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-sixth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-seventh Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-eighth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the twenty-ninth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the thirtieth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the thirty-first Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ and two Se+1.64- atoms. The Se–Se bond length is 2.53 Å. In the thirty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the thirty-third Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ and one Se+1.64- atom. In the thirty-fourth Se+1.64- site, Se+1.64- is bonded in a 6-coordinate geometry to four Dy3+ atoms. In the thirty-fifth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the thirty-sixth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the thirty-seventh Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the thirty-eighth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the thirty-ninth Se+1.64- site, Se+1.64- is bonded in a 5-coordinate geometry to five Dy3+ atoms. In the fortieth Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the forty-first Se+1.64- site, Se+1.64- is bonded to five Dy3+ atoms to form a mixture of distorted edge and corner-sharing SeDy5 trigonal bipyramids. In the forty-second Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the forty-third Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to four Dy3+ atoms. In the forty-fourth Se+1.64- site, Se+1.64- is bonded in a 4-coordinate geometry to three Dy3+ and one Se+1.64- atom.

36 MATERIALS SCIENCE↗