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DOE OSTI2020

Materials Data on Sr3(RhO2)16 by Materials Project

Sr3(RhO2)16 is Marcasite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.65–3.12 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.72 Å. There are sixteen inequivalent Rh+3.62+ sites. In the first Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 1.99–2.07 Å. In the second Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 1.95–2.07 Å. In the third Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 1.96–2.08 Å. In the fourth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the fifth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.09 Å. In the sixth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 2.00–2.08 Å. In the seventh Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the eighth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the ninth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 1.94–2.09 Å. In the tenth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Rh–O bond distances ranging from 1.95–2.08 Å. In the eleventh Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the twelfth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the thirteenth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. In the fourteenth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Rh–O bond distances ranging from 1.96–2.08 Å. In the fifteenth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Rh–O bond distances ranging from 1.95–2.07 Å. In the sixteenth Rh+3.62+ site, Rh+3.62+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Rh–O bond distances ranging from 1.99–2.08 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form distorted corner-sharing OSrRh3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the eleventh O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.62+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Rh+3.62+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the twenty-second O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form distorted corner-sharing OSrRh3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to one Sr2+ and three Rh+3.62+ atoms to form a mixture of distorted edge and corner-sharing OSrRh3 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Rh+3.62+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Rh+3.62+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti4O9 by Materials Project

Na2Ti4O9 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.63 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.91 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.86 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.91 Å. In the sixth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.87 Å. In the seventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.85 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.52 Å. In the tenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.87 Å. In the eleventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.80 Å. In the twelfth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.63 Å. There are twenty-four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.04 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.25 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.08 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the seventeenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the eighteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the nineteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There is four shorter (1.98 Å) and two longer (1.99 Å) Ti–O bond length. In the twentieth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the twenty-first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ti–O bond distances ranging from 1.84–2.24 Å. In the twenty-second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the twenty-third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.13 Å. In the twenty-fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.22 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Ti4+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with two ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ti4+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted ONa2Ti3 square pyramids that share corners with two ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with two ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted edge and corner-sharing ONaTi3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to two Na1+ and three Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to two Na1+ and three Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Na1+ and three Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded i

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn12HO24 by Materials Project

Mn12HO24 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Mn+3.92+ sites. In the first Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the second Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the third Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fourth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the fifth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the sixth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the seventh Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eighth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. In the ninth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the tenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eleventh Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the twelfth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the thirteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the fourteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fifteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the sixteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the seventeenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.88–2.05 Å. In the eighteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the nineteenth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the twentieth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the twenty-first Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the twenty-second Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.03 Å. In the twenty-third Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the twenty-fourth Mn+3.92+ site, Mn+3.92+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.04 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.92+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-eighth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.92+ atoms. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.92+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.92+ atoms. In the thirty-second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.92+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.92+ and one H1+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Mn+3.92+ and one H1+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms. In the forty-eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.92+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr27Se40 by Materials Project

Pr27Se40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Pr sites. In the first Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.97–3.25 Å. In the second Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.99–3.26 Å. In the third Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.28 Å. In the fourth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.99–3.23 Å. In the fifth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.30 Å. In the sixth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.03–3.28 Å. In the seventh Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.29 Å. In the eighth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.27 Å. In the ninth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.35 Å. In the tenth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.35 Å. In the eleventh Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.28 Å. In the twelfth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.23 Å. In the thirteenth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.99–3.27 Å. In the fourteenth Pr site, Pr is bonded in a 8-coordinate geometry to eight Se atoms. There are a spread of Pr–Se bond distances ranging from 2.98–3.35 Å. In the fifteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.23 Å. In the sixteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.23 Å. In the seventeenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.99–3.24 Å. In the eighteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.22 Å. In the nineteenth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.24 Å. In the twentieth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.28 Å. In the twenty-first Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.23 Å. In the twenty-second Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.02–3.22 Å. In the twenty-third Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.00–3.29 Å. In the twenty-fourth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.29 Å. In the twenty-fifth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 2.98–3.25 Å. In the twenty-sixth Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.29 Å. In the twenty-seventh Pr site, Pr is bonded to eight Se atoms to form a mixture of distorted edge, corner, and face-sharing PrSe8 hexagonal bipyramids. There are a spread of Pr–Se bond distances ranging from 3.01–3.32 Å. There are forty inequivalent Se sites. In the first Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with nine SePr6 octahedra, corners with seven SePr5 square pyramids, edges with four SePr5 square pyramids, an edgeedge with one SePr5 trigonal bipyramid, and faces with three SePr6 octahedra. The corner-sharing octahedra tilt angles range from 13–52°. In the second Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with ten SePr5 square pyramids, edges with five SePr6 octahedra, an edgeedge with one SePr5 square pyramid, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 46–55°. In the third Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with eight SePr5 square pyramids, corners with two equivalent SePr5 trigonal bipyramids, edges with two SePr6 octahedra, edges with four SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 18–53°. In the fourth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with ten SePr6 octahedra, corners with three SePr5 square pyramids, edges with three SePr6 octahedra, edges with five SePr5 square pyramids, a faceface with one SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 20–49°. In the fifth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with nine SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with three SePr6 octahedra, edges with three SePr5 square pyramids, faces with three SePr6 octahedra, and faces with two SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 45–52°. In the sixth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with five SePr5 square pyramids, edges with four SePr6 octahedra, edges with four SePr5 square pyramids, and faces with two SePr6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. In the seventh Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with five SePr6 octahedra, corners with nine SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with three SePr6 octahedra, edges with three SePr5 square pyramids, faces with three SePr6 octahedra, and faces with two SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 21–48°. In the eighth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with five SePr5 square pyramids, edges with four SePr6 octahedra, edges with four SePr5 square pyramids, a faceface with one SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 17–51°. In the ninth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with seven SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with two SePr6 octahedra, edges with three SePr5 square pyramids, and faces with three SePr6 octahedra. The corner-sharing octahedra tilt angles range from 11–53°. In the tenth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with six SePr6 octahedra, corners with six SePr5 square pyramids, a cornercorner with one SePr5 trigonal bipyramid, edges with three SePr6 octahedra, edges with five SePr5 square pyramids, and faces with two SePr6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the eleventh Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with five SePr5 square pyramids, edges with three SePr6 octahedra, edges with five SePr5 square pyramids, a faceface with one SePr5 square pyramid, and a faceface with one SePr5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share a cornercorner with one SePr6 octahedra, corners with fourteen SePr5 square pyramids, edges with four SePr6 octahedra, edges with two SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedral tilt angles are 46°. In the thirteenth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with six SePr6 octahedra, corners with ten SePr5 square pyramids, edges with two SePr6 octahedra, edges with three SePr5 square pyramids, faces with two SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 18–52°. In the fourteenth Se site, Se is bonded to five Pr atoms to form SePr5 square pyramids that share corners with eight SePr6 octahedra, corners with eight SePr5 square pyramids, edges with two SePr6 octahedra, edges with three SePr5 square pyramids, faces with two SePr6 octahedra, and a faceface with one SePr5 square pyramid. The corner-sharing octahedra tilt angles range from 19–50°. In the fifteenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with seven SePr6 octahedra, corners with eight SePr5 square pyramids, edges with two SePr6 octahedra, edges with four SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles range from 20–54°. In the sixteenth Se site, Se is bonded to six Pr atoms to form distorted SePr6 octahedra that share corners with seven SePr6 octahedra, corners with eight SePr5 square pyramids, an edgeedge with one SePr6 octahedra, edges with five SePr5 square pyramids, faces with two SePr6 octahedra, and faces with three SePr5 square pyramids. The corner-sharing octahedra tilt angles

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2NF by Materials Project

Ca2NF crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are thirty-six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form distorted CaN3F3 octahedra that share corners with seven CaN3F3 octahedra, corners with two equivalent CaN3F tetrahedra, an edgeedge with one CaN3F3 octahedra, edges with four CaN3F2 square pyramids, edges with two equivalent CaN3F tetrahedra, and a faceface with one CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–82°. There are one shorter (2.42 Å) and two longer (2.43 Å) Ca–N bond lengths. There are one shorter (2.54 Å) and two longer (2.82 Å) Ca–F bond lengths. In the second Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form CaN3F3 octahedra that share corners with three equivalent CaN3F3 octahedra, corners with three equivalent CaN3F2 square pyramids, edges with ten CaN3F3 octahedra, and edges with two equivalent CaN3F tetrahedra. The corner-sharing octahedral tilt angles are 9°. All Ca–N bond lengths are 2.45 Å. There are one shorter (2.50 Å) and two longer (2.54 Å) Ca–F bond lengths. In the third Ca2+ site, Ca2+ is bonded to three N3- and one F1- atom to form distorted CaN3F tetrahedra that share corners with seven CaN3F3 octahedra, corners with four CaN3F2 square pyramids, a cornercorner with one CaN3F tetrahedra, edges with two CaN3F3 octahedra, and an edgeedge with one CaN3F tetrahedra. The corner-sharing octahedra tilt angles range from 1–84°. There are two shorter (2.37 Å) and one longer (2.41 Å) Ca–N bond lengths. The Ca–F bond length is 2.34 Å. In the fourth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form distorted CaN3F3 octahedra that share corners with four CaN3F3 octahedra, corners with three equivalent CaN3F tetrahedra, edges with nine CaN3F3 octahedra, and an edgeedge with one CaN3F2 square pyramid. The corner-sharing octahedra tilt angles range from 1–82°. There are one shorter (2.38 Å) and two longer (2.45 Å) Ca–N bond lengths. There are one shorter (2.29 Å) and two longer (2.74 Å) Ca–F bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.40 Å) and one longer (2.42 Å) Ca–N bond lengths. There are two shorter (2.49 Å) and one longer (2.75 Å) Ca–F bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ca–N bond lengths are 2.42 Å. There are two shorter (2.61 Å) and one longer (2.62 Å) Ca–F bond lengths. In the seventh Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are one shorter (2.40 Å) and two longer (2.41 Å) Ca–N bond lengths. There are a spread of Ca–F bond distances ranging from 2.51–2.73 Å. In the eighth Ca2+ site, Ca2+ is bonded to three N3- and two equivalent F1- atoms to form CaN3F2 square pyramids that share corners with five CaN3F3 octahedra, corners with two equivalent CaN3F2 square pyramids, corners with four equivalent CaN3F tetrahedra, and edges with six CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–21°. There are one shorter (2.35 Å) and two longer (2.42 Å) Ca–N bond lengths. Both Ca–F bond lengths are 2.46 Å. In the ninth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form distorted CaN3F3 octahedra that share corners with five CaN3F3 octahedra, corners with two equivalent CaN3F tetrahedra, edges with nine CaN3F3 octahedra, and an edgeedge with one CaN3F2 square pyramid. The corner-sharing octahedra tilt angles range from 0–7°. There are one shorter (2.37 Å) and two longer (2.45 Å) Ca–N bond lengths. There are one shorter (2.29 Å) and two longer (2.80 Å) Ca–F bond lengths. In the tenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are a spread of Ca–N bond distances ranging from 2.39–2.41 Å. There are a spread of Ca–F bond distances ranging from 2.52–2.67 Å. In the eleventh Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.39 Å) and two longer (2.42 Å) Ca–N bond lengths. There are two shorter (2.59 Å) and one longer (2.68 Å) Ca–F bond lengths. In the twelfth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ca–N bond lengths are 2.41 Å. There are two shorter (2.65 Å) and one longer (2.67 Å) Ca–F bond lengths. In the thirteenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.39 Å) and two longer (2.42 Å) Ca–N bond lengths. There are a spread of Ca–F bond distances ranging from 2.59–2.67 Å. In the fourteenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are two shorter (2.41 Å) and one longer (2.42 Å) Ca–N bond lengths. All Ca–F bond lengths are 2.71 Å. In the fifteenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. There are two shorter (2.40 Å) and one longer (2.42 Å) Ca–N bond lengths. There are one shorter (2.53 Å) and two longer (2.66 Å) Ca–F bond lengths. In the sixteenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.40 Å) and one longer (2.42 Å) Ca–N bond lengths. There are a spread of Ca–F bond distances ranging from 2.59–2.68 Å. In the seventeenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are one shorter (2.40 Å) and two longer (2.42 Å) Ca–N bond lengths. There are two shorter (2.60 Å) and one longer (2.69 Å) Ca–F bond lengths. In the eighteenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ca–N bond lengths are 2.41 Å. There are two shorter (2.65 Å) and one longer (2.67 Å) Ca–F bond lengths. In the nineteenth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are one shorter (2.40 Å) and two longer (2.42 Å) Ca–N bond lengths. There are a spread of Ca–F bond distances ranging from 2.60–2.67 Å. In the twentieth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are two shorter (2.41 Å) and one longer (2.42 Å) Ca–N bond lengths. There are two shorter (2.63 Å) and one longer (2.65 Å) Ca–F bond lengths. In the twenty-first Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.40 Å) and one longer (2.43 Å) Ca–N bond lengths. There are one shorter (2.61 Å) and two longer (2.66 Å) Ca–F bond lengths. In the twenty-second Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–N bond distances ranging from 2.40–2.42 Å. There are a spread of Ca–F bond distances ranging from 2.59–2.67 Å. In the twenty-third Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.40 Å) and two longer (2.42 Å) Ca–N bond lengths. There are two shorter (2.60 Å) and one longer (2.68 Å) Ca–F bond lengths. In the twenty-fourth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All Ca–N bond lengths are 2.40 Å. There are two shorter (2.67 Å) and one longer (2.71 Å) Ca–F bond lengths. In the twenty-fifth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ca–N bond distances ranging from 2.40–2.43 Å. There are a spread of Ca–F bond distances ranging from 2.60–2.67 Å. In the twenty-sixth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Ca–N bond lengths are 2.42 Å. There are two shorter (2.61 Å) and one longer (2.63 Å) Ca–F bond lengths. In the twenty-seventh Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.40 Å) and one longer (2.43 Å) Ca–N bond lengths. There are one shorter (2.61 Å) and two longer (2.66 Å) Ca–F bond lengths. In the twenty-eighth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharing CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are one shorter (2.40 Å) and two longer (2.41 Å) Ca–N bond lengths. There are a spread of Ca–F bond distances ranging from 2.60–2.67 Å. In the twenty-ninth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form CaN3F3 octahedra that share corners with six CaN3F3 octahedra, edges with ten CaN3F3 octahedra, and edges with two equivalent CaN3F2 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. All Ca–N bond lengths are 2.41 Å. There are one shorter (2.52 Å) and two longer (2.63 Å) Ca–F bond lengths. In the thirtieth Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form distorted CaN3F3 octahedra that share corners with three equivalent CaN3F3 octahedra, corners with four CaN3F2 square pyramids, corners with two equivalent CaN3F tetrahedra, edges with five CaN3F3 octahedra, edges with two equivalent CaN3F2 square pyramids, and a faceface with one CaN3F3 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are one shorter (2.40 Å) and two longer (2.41 Å) Ca–N bond lengths. There are one shorter (2.47 Å) and two longer (2.86 Å) Ca–F bond lengths. In the thirty-first Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form CaN3F3 octahedra that share corners with three equivalent CaN3F3 octahedra, corners with three equivalent CaN3F2 square pyramids, edges with eleven CaN3F3 octahedra, and an edgeedge with one CaN3F2 square pyramid. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ca–N bond distances ranging from 2.40–2.43 Å. There are a spread of Ca–F bond distances ranging from 2.57–2.62 Å. In the thirty-second Ca2+ site, Ca2+ is bonded to three N3- and three F1- atoms to form a mixture of edge and corner-sharin

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti4O9 by Materials Project

Na2Ti4O9 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.82 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.88 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are two shorter (2.45 Å) and four longer (2.50 Å) Na–O bond lengths. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.71 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.63 Å. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.63 Å. In the eighth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.80 Å. In the ninth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.95 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.88 Å. In the eleventh Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.85 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.84 Å. There are twenty-four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of Ti–O bond distances ranging from 1.83–2.31 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.90–2.07 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the seventeenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the eighteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the nineteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the twentieth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the twenty-first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Ti–O bond distances ranging from 1.84–2.28 Å. In the twenty-second Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the twenty-third Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Ti–O bond distances ranging from 1.86–2.18 Å. In the twenty-fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. There are fifty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 tetrahedra that share corners with four ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and an edgeedge with one ONaTi3 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the third O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with two ONaTi3 trigonal pyramids, an edgeedge with one ONaTi3 tetrahedra, and an edgeedge with one ONaTi3 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form a mixture of distorted corner and edge-sharing ONaTi3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and three Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and three Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Ti4+ atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONaTi3 trigonal pyramid, edges with two ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted ONa2Ti3 square pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONaTi3 tetrahedra, and edges with two ONaTi3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Na1+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted edge-sharing ONa2Ti3 trigonal bipyramids. In the twenty-seventh O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted edge-sharing ONa2Ti3 trigonal bipyramids. In the twenty-eighth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted edge-sharing ONa2Ti3 trigonal bipyramids. In the twenty-ninth O2- site, O2- is bonded to two Na1+ and three Ti4+ atoms to form distorted edge-sharing ONa2Ti3 trigonal bipyramids. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+ and three Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to four Na1+ and t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6O11 by Materials Project

Pr6O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Pr+3.67+ sites. In the first Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.57 Å. In the second Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.60 Å. In the third Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.61 Å. In the fourth Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.71 Å. In the fifth Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.60 Å. In the sixth Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.48 Å. In the seventh Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share a cornercorner with one PrO7 hexagonal pyramid, a cornercorner with one PrO6 octahedra, edges with two PrO7 hexagonal pyramids, an edgeedge with one PrO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pr–O bond distances ranging from 2.40–2.55 Å. In the eighth Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner with one PrO6 octahedra, a cornercorner with one PrO7 pentagonal bipyramid, an edgeedge with one PrO7 hexagonal pyramid, an edgeedge with one PrO6 octahedra, and an edgeedge with one PrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Pr–O bond distances ranging from 2.40–2.49 Å. In the ninth Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.51 Å. In the tenth Pr+3.67+ site, Pr+3.67+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner with one PrO6 octahedra, an edgeedge with one PrO7 hexagonal pyramid, an edgeedge with one PrO6 octahedra, and an edgeedge with one PrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Pr–O bond distances ranging from 2.40–2.54 Å. In the eleventh Pr+3.67+ site, Pr+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.53 Å. In the twelfth Pr+3.67+ site, Pr+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing PrO6 octahedra. There are a spread of Pr–O bond distances ranging from 2.36–2.40 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of edge and corner-sharing OPr4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Pr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Zr9O22 by Materials Project

Y2Zr9O22 is Fluorite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.28–2.45 Å. In the second Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.29–2.44 Å. In the third Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.30–2.39 Å. In the fourth Y site, Y is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.30–2.43 Å. There are eighteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.36 Å. In the second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.35 Å. In the third Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.39 Å. In the fourth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.31 Å. In the fifth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.37 Å. In the sixth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.33 Å. In the seventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.32 Å. In the eighth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.45 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.35 Å. In the tenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.38 Å. In the eleventh Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.15–2.33 Å. In the twelfth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.14–2.31 Å. In the thirteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.27 Å. In the fourteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. In the fifteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.36 Å. In the sixteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.44 Å. In the seventeenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.34 Å. In the eighteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.33 Å. There are forty-four inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OY2Zr2 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the sixth O site, O is bonded to two equivalent Y and two Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OYZr3 tetrahedra. In the eleventh O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twelfth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourteenth O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the fifteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the sixteenth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the seventeenth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OY2Zr2 tetrahedra. In the eighteenth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OY2Zr2 tetrahedra. In the nineteenth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OZr4 tetrahedra. In the twentieth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the twenty-first O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OZr4 tetrahedra. In the twenty-second O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the twenty-third O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the twenty-fourth O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the twenty-fifth O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the twenty-sixth O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the twenty-seventh O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the twenty-eighth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OY2Zr2 tetrahedra. In the twenty-ninth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OYZr3 tetrahedra. In the thirtieth O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OYZr3 tetrahedra. In the thirty-first O site, O is bonded to one Y and three Zr atoms to form OYZr3 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the thirty-second O site, O is bonded to one Y and three Zr atoms to form a mixture of edge and corner-sharing OYZr3 tetrahedra. In the thirty-third O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-fourth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-fifth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-sixth O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the thirty-seventh O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OYZr3 tetrahedra and edges with six OZr4 tetrahedra. In the thirty-eighth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-ninth O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OYZr3 tetrahedra. In the fortieth O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OYZr3 tetrahedra. In the forty-first O site, O is bonded to two equivalent Y and two Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-second O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OZr4 tetrahedra and edges with six OY2Zr2 tetrahedra. In the forty-third O site, O is bonded to two equivalent Y and two Zr atoms to form OY2Zr2 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OYZr3 tetrahedra. In the forty-fourth O site, O is bonded to four Zr atoms to form OZr4 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KEr3F10 by Materials Project

KEr3F10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted tetrahedral geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.76–3.26 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.73–3.27 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to sixteen F1- atoms. There are a spread of K–F bond distances ranging from 2.74–3.30 Å. In the fourth K1+ site, K1+ is bonded in a 3-coordinate geometry to three F1- atoms. There are two shorter (2.71 Å) and one longer (2.73 Å) K–F bond lengths. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of K–F bond distances ranging from 2.76–2.81 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to fifteen F1- atoms. There are a spread of K–F bond distances ranging from 2.77–3.30 Å. In the seventh K1+ site, K1+ is bonded in a distorted tetrahedral geometry to four F1- atoms. There are a spread of K–F bond distances ranging from 2.77–2.79 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are one shorter (2.79 Å) and three longer (2.80 Å) K–F bond lengths. There are sixteen inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.40 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.38 Å. In the third Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.36 Å. In the fourth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.37 Å. In the fifth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.37 Å. In the sixth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. In the seventh Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.35 Å. In the eighth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.39 Å. In the ninth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.36 Å. In the tenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.18–2.39 Å. In the eleventh Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. In the twelfth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.38 Å. In the thirteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.37 Å. In the fourteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.19–2.42 Å. In the fifteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.42 Å. In the sixteenth Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Er–F bond distances ranging from 2.20–2.37 Å. There are fifty-two inequivalent F1- sites. In the first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the third F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fourth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the sixth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the tenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the eleventh F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the fourteenth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the sixteenth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Er3+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the twenty-fourth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the twenty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Er3+ atoms. In the twenty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the twenty-eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms. In the twenty-ninth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirtieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Er3+ atoms. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two equivalent Er3+ atoms. In the thirty-second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-third F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-fourth F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms. In the thirty-fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirty-sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two equivalent Er3+ atoms. In the thirty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the thirty-eighth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the thirty-ninth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fortieth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Er3+ atoms. In the forty-second F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two K1+ and two Er3+ atoms. In the forty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the forty-fifth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-sixth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the forty-seventh F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-eighth F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of corner and edge-sharing FKEr3 tetrahedra. In the forty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the fiftieth F1- site, F1- is bonded in a bent 150 degrees geometry to one K1+ and two Er3+ atoms. In the fifty-first F1- site, F1- is bonded to one K1+ and three Er3+ atoms to form a mixture of distorted corner and edge-sharing FKEr3 tetrahedra. In the fifty-second F1- site, F1- is bonded in a trigonal non-coplanar geometry to three Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V9O17 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni23Te42 by Materials Project

Ni23Te42 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Ni+2.09+ sites. In the first Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.57–2.63 Å. In the second Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the third Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Ni–Te bond distances ranging from 2.58–2.62 Å. In the fourth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the fifth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of edge and face-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.60–2.64 Å. In the sixth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and face-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–Te bond distances ranging from 2.64–2.66 Å. In the seventh Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of edge and face-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.60–2.63 Å. In the eighth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the ninth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.57–2.63 Å. In the tenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–Te bond distances ranging from 2.58–2.63 Å. In the eleventh Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–Te bond distances ranging from 2.58–2.63 Å. In the twelfth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the thirteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the fourteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of edge and face-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.60–2.64 Å. In the fifteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the sixteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of edge and face-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.60–2.64 Å. In the seventeenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the eighteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–Te bond distances ranging from 2.58–2.63 Å. In the nineteenth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the twentieth Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form edge-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the twenty-first Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and face-sharing NiTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ni–Te bond distances ranging from 2.64–2.67 Å. In the twenty-second Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form edge-sharing NiTe6 octahedra. There are a spread of Ni–Te bond distances ranging from 2.59–2.62 Å. In the twenty-third Ni+2.09+ site, Ni+2.09+ is bonded to six Te+1.14- atoms to form a mixture of corner and edge-sharing NiTe6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–Te bond distances ranging from 2.58–2.63 Å. There are forty-two inequivalent Te+1.14- sites. In the first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the second Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the third Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the fourth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the fifth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the sixth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the seventh Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the eighth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the ninth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the tenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the eleventh Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twelfth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirteenth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the fourteenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the fifteenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the sixteenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the seventeenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the eighteenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the nineteenth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twentieth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-second Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-third Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-fourth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-fifth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the twenty-sixth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-seventh Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-eighth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the twenty-ninth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the thirtieth Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the thirty-first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirty-second Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the thirty-third Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the thirty-fourth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirty-fifth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirty-sixth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirty-seventh Te+1.14- site, Te+1.14- is bonded in a 4-coordinate geometry to four Ni+2.09+ atoms. In the thirty-eighth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the thirty-ninth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the fortieth Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the forty-first Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms. In the forty-second Te+1.14- site, Te+1.14- is bonded in a 3-coordinate geometry to three Ni+2.09+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er18Ti14O55 by Materials Project

Er18Ti14O55 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Er sites. In the first Er site, Er is bonded to six O atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–75°. There are a spread of Er–O bond distances ranging from 2.17–2.29 Å. In the second Er site, Er is bonded to six O atoms to form distorted ErO6 octahedra that share a cornercorner with one ErO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–73°. There are a spread of Er–O bond distances ranging from 2.17–2.28 Å. In the third Er site, Er is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Er–O bond distances ranging from 2.19–2.65 Å. In the fourth Er site, Er is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Er–O bond distances ranging from 2.12–2.36 Å. In the fifth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.20–2.68 Å. In the sixth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.20–2.66 Å. In the seventh Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with three ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.18–2.61 Å. In the eighth Er site, Er is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Er–O bond distances ranging from 2.11–2.41 Å. In the ninth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.20–2.51 Å. In the tenth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.19–2.50 Å. In the eleventh Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with six ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.21–2.51 Å. In the twelfth Er site, Er is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Er–O bond distances ranging from 2.22–2.82 Å. In the thirteenth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share edges with four ErO8 hexagonal bipyramids and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.19–2.51 Å. In the fourteenth Er site, Er is bonded to eight O atoms to form distorted ErO8 hexagonal bipyramids that share an edgeedge with one ErO8 hexagonal bipyramid and edges with six TiO6 octahedra. There are a spread of Er–O bond distances ranging from 2.17–2.58 Å. There are ten inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three ErO6 octahedra, corners with three TiO6 octahedra, and an edgeedge with one ErO8 hexagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–73°. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with four ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–72°. There are a spread of Ti–O bond distances ranging from 1.95–2.06 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with four ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–75°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with five ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.00 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one ErO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–66°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.00 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with four ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the tenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and edges with six ErO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. There are thirty-nine inequivalent O sites. In the first O site, O is bonded to three Er and one Ti atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the second O site, O is bonded to two Er and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the third O site, O is bonded to three Er and one Ti atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the fourth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the fifth O site, O is bonded in a 4-coordinate geometry to two Er and two Ti atoms. In the sixth O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Er and two equivalent Ti atoms. In the eighth O site, O is bonded to three Er and one Ti atom to form a mixture of corner and edge-sharing OEr3Ti tetrahedra. In the ninth O site, O is bonded in a distorted bent 150 degrees geometry to two Er and two Ti atoms. In the tenth O site, O is bonded to three Er and one Ti atom to form a mixture of distorted corner and edge-sharing OEr3Ti tetrahedra. In the eleventh O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twelfth O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the thirteenth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the fourteenth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the fifteenth O site, O is bonded to two equivalent Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with twelve OEr3Ti tetrahedra and edges with three OEr2Ti2 tetrahedra. In the sixteenth O site, O is bonded to two Er and two equivalent Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with fourteen OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the seventeenth O site, O is bonded to two equivalent Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Er and two equivalent Ti atoms. In the nineteenth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twentieth O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twenty-first O site, O is bonded to two Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with twelve OEr3Ti tetrahedra and edges with three OEr2Ti2 tetrahedra. In the twenty-second O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two Er and two Ti atoms. In the twenty-fourth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twenty-fifth O site, O is bonded to two equivalent Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twenty-sixth O site, O is bonded to two Er and two equivalent Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with eleven OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the twenty-seventh O site, O is bonded to two equivalent Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with fourteen OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the twenty-eighth O site, O is bonded to two Er and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the twenty-ninth O site, O is bonded to two Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with thirteen OEr2Ti2 tetrahedra and edges with five OEr4 tetrahedra. In the thirtieth O site, O is bonded to two Er and two Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the thirty-first O site, O is bonded to four Er atoms to form OEr4 tetrahedra that share corners with fifteen OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the thirty-second O site, O is bonded to four Er atoms to form a mixture of corner and edge-sharing OEr4 tetrahedra. In the thirty-third O site, O is bonded to three Er and one Ti atom to form distorted OEr3Ti tetrahedra that share corners with eleven OEr3Ti tetrahedra and edges with four OEr2Ti2 tetrahedra. In the thirty-fourth O site, O is bonded to two equivalent Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with fourteen OEr2Ti2 tetrahedra and edges with three OEr4 tetrahedra. In the thirty-fifth O site, O is bonded to three Er and one Ti atom to form OEr3Ti tetrahedra that share corners with ten OEr3Ti tetrahedra and edges with five OEr4 tetrahedra. In the thirty-sixth O site, O is bonded to two Er and two equivalent Ti atoms to form a mixture of distorted corner and edge-sharing OEr2Ti2 tetrahedra. In the thirty-seventh O site, O is bonded to two Er and two Ti atoms to form distorted OEr2Ti2 tetrahedra that share corners with ten OEr4 tetrahedra and edges with four OEr2Ti2 tetrahedra. In the thirty-eighth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe21O23 by Materials Project

Fe21O23 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one inequivalent Fe+2.19+ sites. In the first Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Fe–O bond distances ranging from 2.11–2.26 Å. In the second Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Fe–O bond distances ranging from 2.14–2.29 Å. In the third Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Fe–O bond distances ranging from 2.07–2.25 Å. In the fourth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Fe–O bond distances ranging from 2.14–2.31 Å. In the fifth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Fe–O bond distances ranging from 2.11–2.28 Å. In the sixth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Fe–O bond distances ranging from 2.11–2.27 Å. In the seventh Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Fe–O bond distances ranging from 1.99–2.28 Å. In the eighth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 2.02–2.20 Å. In the ninth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Fe–O bond distances ranging from 2.12–2.25 Å. In the tenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Fe–O bond distances ranging from 2.14–2.25 Å. In the eleventh Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Fe–O bond distances ranging from 2.14–2.25 Å. In the twelfth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Fe–O bond distances ranging from 2.07–2.35 Å. In the thirteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Fe–O bond distances ranging from 2.11–2.24 Å. In the fourteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Fe–O bond distances ranging from 2.14–2.27 Å. In the fifteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Fe–O bond distances ranging from 2.01–2.23 Å. In the sixteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Fe–O bond distances ranging from 2.13–2.26 Å. In the seventeenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Fe–O bond distances ranging from 2.14–2.21 Å. In the eighteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Fe–O bond distances ranging from 2.14–2.31 Å. In the nineteenth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Fe–O bond distances ranging from 2.03–2.15 Å. In the twentieth Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Fe–O bond distances ranging from 2.14–2.24 Å. In the twenty-first Fe+2.19+ site, Fe+2.19+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Fe–O bond distances ranging from 2.10–2.23 Å. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. In the second O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–8°. In the third O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with four OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the fourth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with two OFe6 octahedra, corners with four OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the fifth O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 7–10°. In the sixth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with four OFe6 octahedra, corners with two OFe5 square pyramids, edges with four OFe6 octahedra, and edges with eight OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the seventh O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–8°. In the eighth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with two OFe6 octahedra, corners with four OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the ninth O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with five OFe6 octahedra, corners with four OFe5 square pyramids, edges with five OFe6 octahedra, and edges with three OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–8°. In the tenth O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–10°. In the eleventh O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–9°. In the twelfth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with two OFe6 octahedra, corners with four OFe5 square pyramids, edges with five OFe6 octahedra, and edges with seven OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. In the thirteenth O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the fourteenth O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 5–10°. In the fifteenth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with five OFe6 octahedra, and edges with seven OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 1–9°. In the sixteenth O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share a cornercorner with one OFe6 octahedra, corners with eight OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedral tilt angles are 10°. In the seventeenth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 5–7°. In the eighteenth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. In the nineteenth O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share a cornercorner with one OFe6 octahedra, corners with eight OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the twentieth O2- site, O2- is bonded to six Fe+2.19+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with five OFe6 octahedra, and edges with seven OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–6°. In the twenty-first O2- site, O2- is bonded to five Fe+2.19+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 3–7°. In the twenty-second O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ti24O54 by Materials Project

Na13Ti24O54 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.83 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.83 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.87 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.50 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.77 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.62 Å. In the eighth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.63 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.86 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.49 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.88 Å. In the twelfth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.82 Å. In the thirteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. There are twenty-four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Ti–O bond distances ranging from 1.85–2.25 Å. In the second Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the third Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of Ti–O bond distances ranging from 1.88–2.17 Å. In the fourth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.08 Å. In the fifth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the sixth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the seventh Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the eighth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the ninth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ti–O bond distances ranging from 1.95–2.07 Å. In the tenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.05 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.11 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Ti–O bond distances ranging from 1.86–2.28 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of Ti–O bond distances ranging from 1.85–2.27 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with three ONaTi3 trigonal pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the second O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the third O site, O is bonded in a 5-coordinate geometry to two Na and three Ti atoms. In the fourth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with three ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the fifth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with four ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the sixth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with three ONaTi3 trigonal pyramids, and edges with three ONaTi3 trigonal pyramids. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na and three Ti atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na and three Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Na and three Ti atoms. In the thirteenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 trigonal bipyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the fourteenth O site, O is bonded in a 5-coordinate geometry to two Na and three Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Ti atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to two Na and three Ti atoms. In the seventeenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 trigonal pyramid, edges with two ONa2Ti3 square pyramids, and edges with two ONaTi3 trigonal pyramids. In the eighteenth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to one Na and two Ti atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Na and two Ti atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the twenty-third O site, O is bonded in a 6-coordinate geometry to four Na and two Ti atoms. In the twenty-fourth O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the twenty-fifth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 trigonal bipyramids that share a cornercorner with one ONaTi3 trigonal pyramid, edges with four ONa2Ti3 trigonal bipyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the twenty-sixth O site, O is bonded to two Na and three Ti atoms to form distorted edge-sharing ONa2Ti3 trigonal bipyramid

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti11O14 by Materials Project

Ti11O14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ti+2.55+ sites. In the first Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ti–O bond distances ranging from 2.08–2.15 Å. In the second Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ti–O bond distances ranging from 2.07–2.11 Å. In the third Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–O bond distances ranging from 2.05–2.10 Å. In the fourth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Ti–O bond distances ranging from 2.01–2.18 Å. In the fifth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Ti–O bond distances ranging from 2.05–2.14 Å. In the sixth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ti–O bond distances ranging from 2.01–2.16 Å. In the seventh Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Ti–O bond distances ranging from 2.05–2.11 Å. In the eighth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Ti–O bond distances ranging from 2.06–2.13 Å. In the ninth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Ti–O bond distances ranging from 2.07–2.11 Å. In the tenth Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ti–O bond distances ranging from 2.06–2.12 Å. In the eleventh Ti+2.55+ site, Ti+2.55+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Ti–O bond distances ranging from 2.05–2.15 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the second O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.55+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.55+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.55+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ti+2.55+ atoms. In the seventh O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the eighth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the ninth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the tenth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the eleventh O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the twelfth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the thirteenth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids. In the fourteenth O2- site, O2- is bonded to five Ti+2.55+ atoms to form a mixture of edge and corner-sharing OTi5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ti24O54 by Materials Project

Na13Ti24O54 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.61 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.49 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.88 Å. In the fifth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the sixth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.85 Å. In the seventh Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.80 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.82 Å. In the ninth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.50 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.85 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.90 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.60 Å. In the thirteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.74 Å. There are twenty-four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the second Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the third Ti site, Ti is bonded to six O atoms to form edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the fourth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the fifth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the sixth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the seventh Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Ti–O bond distances ranging from 1.86–2.17 Å. In the eighth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the ninth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. In the tenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–O bond distances ranging from 1.89–2.08 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.08 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.88–2.09 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–47°. There are a spread of Ti–O bond distances ranging from 1.88–2.10 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Ti–O bond distances ranging from 1.88–2.12 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of Ti–O bond distances ranging from 1.90–2.12 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of Ti–O bond distances ranging from 1.87–2.20 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–51°. There are a spread of Ti–O bond distances ranging from 1.86–2.25 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na and three Ti atoms. In the second O site, O is bonded in a 4-coordinate geometry to two Na and three Ti atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Na and three Ti atoms. In the fourth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with three ONaTi3 trigonal pyramids, edges with three ONa2Ti3 square pyramids, and an edgeedge with one ONa2Ti3 trigonal bipyramid. In the fifth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share corners with two ONa2Ti3 square pyramids, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 square pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and an edgeedge with one ONaTi3 trigonal pyramid. In the sixth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 trigonal bipyramids that share corners with three ONaTi3 trigonal pyramids, edges with four ONa2Ti3 square pyramids, and edges with three ONaTi3 trigonal pyramids. In the seventh O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the eighth O site, O is bonded in a 5-coordinate geometry to three Na and two Ti atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Na and two Ti atoms. In the tenth O site, O is bonded to two Na and three Ti atoms to form ONa2Ti3 square pyramids that share a cornercorner with one ONa2Ti3 square pyramid, corners with three ONaTi3 trigonal pyramids, edges with three ONa2Ti3 square pyramids, and an edgeedge with one ONaTi3 trigonal pyramid. In the eleventh O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share corners with three ONa2Ti3 square pyramids, corners with two ONaTi3 trigonal pyramids, edges with two ONa2Ti3 square pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with three ONaTi3 trigonal pyramids. In the twelfth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share corners with four ONa2Ti3 square pyramids, a cornercorner with one ONaTi3 trigonal pyramid, an edgeedge with one ONa2Ti3 square pyramid, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with three ONaTi3 trigonal pyramids. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the sixteenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with four ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the seventeenth O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 square pyramids that share corners with two ONa2Ti3 square pyramids, corners with three ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 trigonal bipyramid, and edges with four ONaTi3 trigonal pyramids. In the eighteenth O site, O is bonded to one Na and three Ti atoms to form distorted ONaTi3 trigonal pyramids that share a cornercorner with one ONa2Ti3 square pyramid, a cornercorner with one ONa2Ti3 trigonal bipyramid, corners with five ONaTi3 trigonal pyramids, an edgeedge with one ONa2Ti3 square pyramid, and edges with two ONaTi3 trigonal pyramids. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to two Na and two Ti atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two Na and two Ti atoms. In the twenty-second O site, O is bonded to two Na and three Ti atoms to form distorted ONa2Ti3 trigonal bipyramids that share edges with four ONa2Ti3 trigonal bipyramids and an edgeedge with one ONaTi3 trigon

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6O11 by Materials Project

Tb6O11 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Tb+3.67+ sites. In the first Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.30–2.57 Å. In the second Tb+3.67+ site, Tb+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.29–2.38 Å. In the third Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.35–2.45 Å. In the fourth Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.51 Å. In the fifth Tb+3.67+ site, Tb+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.43 Å. In the sixth Tb+3.67+ site, Tb+3.67+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, an edgeedge with one TbO6 octahedra, and an edgeedge with one TbO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of Tb–O bond distances ranging from 2.29–2.40 Å. In the seventh Tb+3.67+ site, Tb+3.67+ is bonded to seven O2- atoms to form distorted TbO7 pentagonal bipyramids that share a cornercorner with one TbO6 octahedra, a cornercorner with one TbO7 pentagonal bipyramid, an edgeedge with one TbO6 octahedra, and edges with three TbO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Tb–O bond distances ranging from 2.24–2.47 Å. In the eighth Tb+3.67+ site, Tb+3.67+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.32–2.73 Å. In the ninth Tb+3.67+ site, Tb+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.51 Å. In the tenth Tb+3.67+ site, Tb+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.43 Å. In the eleventh Tb+3.67+ site, Tb+3.67+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Tb–O bond distances ranging from 2.27–2.49 Å. In the twelfth Tb+3.67+ site, Tb+3.67+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TbO6 octahedra. There are a spread of Tb–O bond distances ranging from 2.24–2.33 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the second O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four Tb+3.67+ atoms. In the fourth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four Tb+3.67+ atoms. In the tenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Tb+3.67+ atoms. In the fourteenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the fifteenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the seventeenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the eighteenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twentieth O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of distorted edge and corner-sharing OTb4 tetrahedra. In the twenty-first O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Tb+3.67+ atoms to form a mixture of edge and corner-sharing OTb4 tetrahedra.

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↗