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DOE OSTI2020

Materials Data on Al17(NO7)3 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy10Ti6O27 by Materials Project

Dy10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.51 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one DyO7 hexagonal pyramid, edges with two TiO6 octahedra, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Dy–O bond distances ranging from 2.24–2.40 Å. In the third Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.17–2.63 Å. In the fourth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.72 Å. In the fifth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one TiO6 octahedra and edges with two equivalent DyO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Dy–O bond distances ranging from 2.22–2.50 Å. In the sixth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.56 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted edge-sharing DyO6 pentagonal pyramids. There are a spread of Dy–O bond distances ranging from 2.19–2.35 Å. In the eighth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.34 Å. In the ninth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.19–2.38 Å. In the tenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six TiO6 octahedra and edges with two equivalent DyO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Dy–O bond distances ranging from 2.23–2.33 Å. In the eleventh Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted DyO8 hexagonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid and edges with six TiO6 octahedra. There are a spread of Dy–O bond distances ranging from 2.20–2.63 Å. In the twelfth Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share a cornercorner with one DyO8 hexagonal bipyramid, corners with two equivalent TiO6 octahedra, edges with two equivalent DyO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Dy–O bond distances ranging from 2.19–2.45 Å. In the thirteenth Dy3+ site, Dy3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Dy–O bond distances ranging from 2.08–2.65 Å. In the fourteenth Dy3+ site, Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.23–2.64 Å. In the fifteenth Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.20–2.93 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, an edgeedge with one DyO8 hexagonal bipyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 29–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra and edges with two equivalent DyO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.43 Å. In the fourth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.42 Å. In the fifth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent DyO7 hexagonal pyramids and edges with two equivalent DyO7 hexagonal pyramids. There are a spread of Ti–O bond distances ranging from 1.83–2.11 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO7 hexagonal pyramid, corners with two equivalent DyO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one DyO8 hexagonal bipyramid, and an edgeedge with one DyO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five TiO6 octahedra, and edges with two equivalent DyO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Ti–O bond distances ranging from 1.89–2.07 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one DyO7 hexagonal pyramid, a cornercorner with one DyO6 octahedra, and corners with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ti–O bond distances ranging from 1.87–2.30 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with five ODy2Ti2 tetrahedra, corners with three equivalent ODy3Ti trigonal pyramids, and edges with two equivalent ODy2Ti2 tetrahedra. In the second O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with four ODy2Ti2 tetrahedra, corners with two equivalent ODy3Ti trigonal pyramids, and edges with four ODy3Ti tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy2Ti2 tetrahedra, a cornercorner with one ODy3Ti trigonal pyramid, and edges with three ODy2Ti2 tetrahedra. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with eleven ODy4 tetrahedra, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one ODy2Ti2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with three ODy3Ti tetrahedra, edges with two equivalent ODy2Ti2 tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to two equivalent Dy3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing ODy2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ODy3Ti trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the twelfth O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted ODy2Ti2 trigonal pyramids that share corners with three ODy4 tetrahedra and edges with five ODy3Ti tetrahedra. In the thirteenth O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with eight ODy3Ti tetrahedra and edges with three ODy2Ti2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Dy3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Dy3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eight ODy3Ti tetrahedra, edges with two equivalent ODy2Ti2 tetrahedra, and an edgeedge with one ODy3Ti trigonal pyramid. In the seventeenth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with nine ODy3Ti tetrahedra, edges with two equivalent ODy4 tetrahedra, and an edgeedge with one ODy2Ti2 trigonal pyramid. In the eighteenth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of edge and corner-sharing ODy4 tetrahedra. In the nineteenth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eight ODy2Ti2 tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and edges with four ODy4 tetrahedra. In the twentieth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with nine ODy3Ti tetrahedra, an edgeedge with one ODy3Ti tetrahedra, and an edgeedge with one ODy2Ti2 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and two equivalent Ti4+ atoms. In the twenty-second O2- site, O2- is bonded to two Dy3+ and two Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with five ODy3Ti tetrahedra and edges with three ODy4 tetrahedra. In the twenty-third O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with six ODy3Ti tetrahedra, a cornercorner with one ODy2Ti2 trigonal pyramid, and edges with five ODy2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with eleven ODy4 tetrahedra and edges with four ODy2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with fourteen ODy4 tetrahedra and edges with two equivalent ODy3Ti tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two equivalent Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with eleven ODy3Ti tetrahedra and edges with four ODy2Ti2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with ten ODy4 tetrahedra and edges with four ODy2Ti2 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with ten ODy3Ti tetrahedra and edges with four ODy4 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+ and two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Dy3+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with five ODy3Ti tetrahedra and edges with five ODy4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Dy3+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with five ODy4 tetra

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Yb3F17 by Materials Project

Ba4Yb3F17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.61–2.83 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.07 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–3.12 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.63–3.09 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.09 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Ba–F bond distances ranging from 2.62–2.84 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.64–3.09 Å. There are six inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.28–2.39 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.26–2.36 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.30–2.36 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Yb–F bond distances ranging from 2.27–2.68 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.28–2.37 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Yb–F bond distances ranging from 2.26–2.51 Å. There are thirty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 6-coordinate geometry to six Ba2+ and eight F1- atoms. There are a spread of F–F bond distances ranging from 2.76–2.83 Å. In the second F1- site, F1- is bonded to three Ba2+ and one Yb3+ atom to form distorted FBa3Yb tetrahedra that share corners with eleven FBa3Yb tetrahedra and edges with five FBa3YbF tetrahedra. In the third F1- site, F1- is bonded to four Ba2+ and one F1- atom to form FBa4F tetrahedra that share corners with ten FBa2Yb2 tetrahedra, edges with six FBa3YbF tetrahedra, and faces with three FBa3YbF tetrahedra. In the fourth F1- site, F1- is bonded to two Ba2+ and two Yb3+ atoms to form FBa2Yb2 tetrahedra that share corners with ten FBa3YbF tetrahedra and edges with four FBa2Yb2 tetrahedra. In the fifth F1- site, F1- is bonded to three Ba2+ and one Yb3+ atom to form distorted FBa3Yb tetrahedra that share corners with eleven FBa3YbF tetrahedra and edges with five FBa3Yb tetrahedra. In the sixth F1- site, F1- is bonded to three Ba2+, one Yb3+, and one F1- atom to form distorted FBa3YbF tetrahedra that share corners with nine FBa3Yb tetrahedra, edges with five FBa3YbF tetrahedra, and faces with three FBa4F tetrahedra. In the seventh F1- site, F1- is bonded to three Ba2+ and one Yb3+ atom to form a mixture of distorted edge and corner-sharing FBa3Yb tetrahedra. In the eighth F1- site, F1- is bonded to two Ba2+ and two Yb3+ atoms to form FBa2Yb2 tetrahedra that share corners with ten FBa3YbF tetrahedra and edges with four FBa2Yb2 tetrahedra. In the ninth F1- site, F1- is bonded to three Ba2+, one Yb3+, and one F1- atom to form distorted FBa3YbF tetrahedra that share corners with nine FBa3Yb tetrahedra, edges with five FBa3YbF tetrahedra, and faces with three FBa4F tetrahedra. In the tenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the eleventh F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Yb3+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the thirteenth F1- site, F1- is bonded to two Ba2+ and two Yb3+ atoms to form a mixture of edge and corner-sharing FBa2Yb2 tetrahedra. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Yb3+ atoms. In the fifteenth F1- site, F1- is bonded to three Ba2+, one Yb3+, and one F1- atom to form distorted FBa3YbF tetrahedra that share corners with nine FBa3Yb tetrahedra, edges with five FBa2Yb2 tetrahedra, and faces with three FBa3YbF tetrahedra. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+ and two Yb3+ atoms. In the eighteenth F1- site, F1- is bonded in a 1-coordinate geometry to two Yb3+ and one F1- atom. The F–F bond length is 2.00 Å. In the nineteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the twenty-first F1- site, F1- is bonded to three Ba2+, one Yb3+, and one F1- atom to form distorted FBa3YbF tetrahedra that share corners with nine FBa3Yb tetrahedra, edges with five FBa3Yb tetrahedra, and faces with three FBa3YbF tetrahedra. In the twenty-second F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the twenty-third F1- site, F1- is bonded to two Ba2+ and two Yb3+ atoms to form FBa2Yb2 tetrahedra that share corners with ten FBa3YbF tetrahedra and edges with four FBa3Yb tetrahedra. In the twenty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Ba2+, two Yb3+, and one F1- atom. In the twenty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Ba2+ and two Yb3+ atoms. In the twenty-seventh F1- site, F1- is bonded to three Ba2+, one Yb3+, and one F1- atom to form distorted FBa3YbF tetrahedra that share corners with nine FBa3Yb tetrahedra, edges with five FBa2Yb2 tetrahedra, and faces with three FBa3YbF tetrahedra. In the twenty-eighth F1- site, F1- is bonded to two Ba2+ and two Yb3+ atoms to form a mixture of edge and corner-sharing FBa2Yb2 tetrahedra. In the twenty-ninth F1- site, F1- is bonded to three Ba2+ and one Yb3+ atom to form distorted FBa3Yb tetrahedra that share corners with eleven FBa3YbF tetrahedra and edges with five FBa2Yb2 tetrahedra. In the thirtieth F1- site, F1- is bonded to three Ba2+, one Yb3+, and one F1- atom to form distorted FBa3YbF tetrahedra that share corners with nine FBa2Yb2 tetrahedra, edges with five FBa3YbF tetrahedra, and faces with three FBa3YbF tetrahedra. In the thirty-first F1- site, F1- is bonded to three Ba2+ and one Yb3+ atom to form distorted FBa3Yb tetrahedra that share corners with eleven FBa4F tetrahedra and edges with five FBa3YbF tetrahedra. In the thirty-second F1- site, F1- is bonded to two Ba2+ and two Yb3+ atoms to form a mixture of edge and corner-sharing FBa2Yb2 tetrahedra. In the thirty-third F1- site, F1- is bonded to four Ba2+ and one F1- atom to form FBa4F tetrahedra that share corners with ten FBa3Yb tetrahedra, edges with six FBa3YbF tetrahedra, and faces with three FBa3YbF tetrahedra. In the thirty-fourth F1- site, F1- is bonded to three Ba2+ and one Yb3+ atom to form distorted FBa3Yb tetrahedra that share corners with eleven FBa3YbF tetrahedra and edges with five FBa2Yb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn(BiTe2)2 by Materials Project

SnBi2Te4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with five BiTe6 octahedra, edges with four SnTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Sn–Te bond distances ranging from 3.12–3.25 Å. In the second Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with four BiTe6 octahedra, edges with three BiTe6 octahedra, and edges with six SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Sn–Te bond distances ranging from 3.02–3.47 Å. In the third Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with five BiTe6 octahedra, edges with six SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Sn–Te bond distances ranging from 3.14–3.24 Å. In the fourth Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with four SnTe6 octahedra, edges with four BiTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 8–48°. There are a spread of Sn–Te bond distances ranging from 3.05–3.41 Å. In the fifth Sn2+ site, Sn2+ is bonded to six Te2- atoms to form SnTe6 octahedra that share corners with five BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, edges with five BiTe6 octahedra, and a faceface with one BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–48°. There are a spread of Sn–Te bond distances ranging from 3.14–3.27 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with five BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with five BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Bi–Te bond distances ranging from 3.03–3.39 Å. In the second Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–49°. There are a spread of Bi–Te bond distances ranging from 3.17–3.20 Å. In the third Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent SnTe6 octahedra, an edgeedge with one SnTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Te bond distances ranging from 3.10–3.28 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with seven BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Bi–Te bond distances ranging from 2.98–3.42 Å. In the fifth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one SnTe6 octahedra, corners with five BiTe6 octahedra, edges with two equivalent SnTe6 octahedra, and edges with eight BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Bi–Te bond distances ranging from 3.00–3.29 Å. In the sixth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one BiTe6 octahedra, corners with two equivalent SnTe6 octahedra, edges with four BiTe6 octahedra, and edges with five SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Bi–Te bond distances ranging from 3.01–3.40 Å. In the seventh Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share a cornercorner with one BiTe6 octahedra, corners with two equivalent SnTe6 octahedra, edges with three SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Bi–Te bond distances ranging from 3.05–3.36 Å. In the eighth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two equivalent SnTe6 octahedra, corners with two equivalent BiTe6 octahedra, edges with three SnTe6 octahedra, and edges with six BiTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Bi–Te bond distances ranging from 3.13–3.22 Å. In the ninth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with six SnTe6 octahedra, corners with six BiTe6 octahedra, edges with two equivalent BiTe6 octahedra, and faces with two SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Bi–Te bond distances ranging from 3.08–3.29 Å. In the tenth Bi3+ site, Bi3+ is bonded to six Te2- atoms to form BiTe6 octahedra that share corners with two BiTe6 octahedra, corners with four SnTe6 octahedra, edges with four BiTe6 octahedra, and edges with six SnTe6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Bi–Te bond distances ranging from 3.10–3.32 Å. There are twenty inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one Sn2+ and three Bi3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Sn2+ and three Bi3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth Te2- site, Te2- is bonded to one Sn2+ and five Bi3+ atoms to form TeSnBi5 octahedra that share a cornercorner with one TeSn4Bi2 octahedra, corners with two equivalent TeBi5 square pyramids, edges with six TeSnBi5 octahedra, and an edgeedge with one TeBi5 square pyramid. The corner-sharing octahedral tilt angles are 1°. In the fifth Te2- site, Te2- is bonded to five Bi3+ atoms to form TeBi5 square pyramids that share corners with two equivalent TeSnBi5 octahedra, edges with three TeSnBi5 octahedra, and edges with two equivalent TeBi5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the eighth Te2- site, Te2- is bonded to three Sn2+ and three Bi3+ atoms to form TeSn3Bi3 octahedra that share corners with three TeSn4Bi2 octahedra and edges with nine TeSnBi5 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the ninth Te2- site, Te2- is bonded to two equivalent Sn2+ and four Bi3+ atoms to form TeSn2Bi4 octahedra that share corners with two equivalent TeSn3Bi3 octahedra, edges with seven TeSnBi5 octahedra, and edges with two equivalent TeBi5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the tenth Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Sn2+ and one Bi3+ atom. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the twelfth Te2- site, Te2- is bonded to two equivalent Sn2+ and four Bi3+ atoms to form TeSn2Bi4 octahedra that share corners with two equivalent TeSn4Bi2 octahedra, edges with seven TeSn3Bi3 octahedra, and edges with two equivalent TeSn2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the thirteenth Te2- site, Te2- is bonded to four Sn2+ and two equivalent Bi3+ atoms to form TeSn4Bi2 octahedra that share corners with three TeSnBi5 octahedra and edges with nine TeSn3Bi3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fourteenth Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sn2+ and two equivalent Bi3+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the sixteenth Te2- site, Te2- is bonded to two equivalent Sn2+ and three Bi3+ atoms to form TeSn2Bi3 square pyramids that share corners with two equivalent TeSn4Bi2 octahedra, edges with three TeSn2Bi4 octahedra, and edges with two equivalent TeSn2Bi3 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the seventeenth Te2- site, Te2- is bonded to four Sn2+ and two equivalent Bi3+ atoms to form TeSn4Bi2 octahedra that share a cornercorner with one TeSn3Bi3 octahedra, corners with two equivalent TeSn2Bi3 square pyramids, edges with six TeSn2Bi4 octahedra, and an edgeedge with one TeSn2Bi3 square pyramid. The corner-sharing octahedral tilt angles are 2°. In the eighteenth Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Sn2+ and three Bi3+ atoms. In the nineteenth Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sn2+ and two Bi3+ atoms. In the twentieth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Sn2+ and three Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba24In19N11 by Materials Project

Ba24In19N11 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are sixteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to five In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.81–4.14 Å. There are a spread of Ba–N bond distances ranging from 2.70–3.07 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to five In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.78–4.13 Å. There are one shorter (2.70 Å) and two longer (3.01 Å) Ba–N bond lengths. In the third Ba site, Ba is bonded in a 3-coordinate geometry to six In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.73–4.07 Å. There are a spread of Ba–N bond distances ranging from 2.70–3.11 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.78–4.13 Å. There are two shorter (2.74 Å) and one longer (3.11 Å) Ba–N bond lengths. In the fifth Ba site, Ba is bonded in a distorted bent 120 degrees geometry to six In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.79–3.94 Å. There are one shorter (2.68 Å) and one longer (2.71 Å) Ba–N bond lengths. In the sixth Ba site, Ba is bonded in a 3-coordinate geometry to five In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.80–4.14 Å. There are a spread of Ba–N bond distances ranging from 2.73–2.87 Å. In the seventh Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.82–4.14 Å. There are one shorter (2.70 Å) and two longer (2.79 Å) Ba–N bond lengths. In the eighth Ba site, Ba is bonded in a 3-coordinate geometry to six In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.84–4.06 Å. There are a spread of Ba–N bond distances ranging from 2.76–3.12 Å. In the ninth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.87–4.11 Å. There are a spread of Ba–N bond distances ranging from 2.74–2.82 Å. In the tenth Ba site, Ba is bonded in a bent 120 degrees geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.76–3.93 Å. There are one shorter (2.66 Å) and one longer (2.67 Å) Ba–N bond lengths. In the eleventh Ba site, Ba is bonded in a distorted bent 120 degrees geometry to five In and two N atoms. There are a spread of Ba–In bond distances ranging from 3.77–3.91 Å. There are one shorter (2.68 Å) and one longer (2.71 Å) Ba–N bond lengths. In the twelfth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.80–4.19 Å. There are a spread of Ba–N bond distances ranging from 2.75–2.86 Å. In the thirteenth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.75–4.12 Å. There are a spread of Ba–N bond distances ranging from 2.76–3.14 Å. In the fourteenth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.86–4.13 Å. There are one shorter (2.68 Å) and two longer (2.78 Å) Ba–N bond lengths. In the fifteenth Ba site, Ba is bonded in a 3-coordinate geometry to four In and three N atoms. There are a spread of Ba–In bond distances ranging from 3.87–4.14 Å. There are a spread of Ba–N bond distances ranging from 2.70–2.84 Å. In the sixteenth Ba site, Ba is bonded in a bent 120 degrees geometry to five In and two equivalent N atoms. There are a spread of Ba–In bond distances ranging from 3.81–3.93 Å. Both Ba–N bond lengths are 2.69 Å. There are fourteen inequivalent In sites. In the first In site, In is bonded in a 11-coordinate geometry to six Ba and five In atoms. There are a spread of In–In bond distances ranging from 3.09–3.27 Å. In the second In site, In is bonded in a distorted q6 geometry to six Ba and five In atoms. There are two shorter (3.22 Å) and one longer (3.26 Å) In–In bond lengths. In the third In site, In is bonded to six Ba and six In atoms to form InBa6In6 cuboctahedra that share corners with three equivalent NBa6 octahedra, edges with six NBa6 octahedra, and faces with two equivalent InBa6In6 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of In–In bond distances ranging from 3.13–3.30 Å. In the fourth In site, In is bonded to six Ba and six In atoms to form InBa6In6 cuboctahedra that share corners with four NBa6 octahedra, edges with six NBa6 octahedra, and faces with three InBa6In6 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of In–In bond distances ranging from 3.17–3.26 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to six Ba and six In atoms. In the sixth In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. There are a spread of In–In bond distances ranging from 3.05–3.09 Å. In the seventh In site, In is bonded in a 11-coordinate geometry to six Ba and five In atoms. There are two shorter (3.13 Å) and one longer (3.31 Å) In–In bond lengths. In the eighth In site, In is bonded in a distorted q6 geometry to six Ba and four In atoms. There are one shorter (2.98 Å) and one longer (3.15 Å) In–In bond lengths. In the ninth In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. The In–In bond length is 3.09 Å. In the tenth In site, In is bonded in a 11-coordinate geometry to six Ba and five In atoms. In the eleventh In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. In the twelfth In site, In is bonded in a distorted q6 geometry to six Ba and four In atoms. There are one shorter (3.02 Å) and two longer (3.21 Å) In–In bond lengths. In the thirteenth In site, In is bonded in a 10-coordinate geometry to six Ba and four In atoms. There are one shorter (3.01 Å) and one longer (3.16 Å) In–In bond lengths. In the fourteenth In site, In is bonded in a distorted q6 geometry to six Ba and three In atoms. There are nine inequivalent N sites. In the first N site, N is bonded to six Ba atoms to form distorted NBa6 octahedra that share corners with six NBa6 octahedra, edges with four InBa6In6 cuboctahedra, and a faceface with one NBa6 octahedra. The corner-sharing octahedra tilt angles range from 23–56°. In the second N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with two equivalent InBa6In6 cuboctahedra and faces with four NBa6 octahedra. In the third N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with six NBa6 octahedra, edges with two equivalent InBa6In6 cuboctahedra, and faces with two NBa6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. In the fourth N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with four equivalent InBa6In6 cuboctahedra and faces with four NBa6 octahedra. In the fifth N site, N is bonded to six Ba atoms to form distorted NBa6 octahedra that share corners with six NBa6 octahedra, edges with four equivalent InBa6In6 cuboctahedra, and a faceface with one NBa6 octahedra. The corner-sharing octahedra tilt angles range from 28–56°. In the sixth N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with six NBa6 octahedra, an edgeedge with one InBa6In6 cuboctahedra, and faces with two NBa6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. In the seventh N site, N is bonded to six Ba atoms to form NBa6 octahedra that share corners with five InBa6In6 cuboctahedra and faces with four NBa6 octahedra. In the eighth N site, N is bonded to six Ba atoms to form a mixture of face and corner-sharing NBa6 octahedra. The corner-sharing octahedra tilt angles range from 29–33°. In the ninth N site, N is bonded to six Ba atoms to form distorted NBa6 octahedra that share corners with six NBa6 octahedra, edges with three InBa6In6 cuboctahedra, and a faceface with one NBa6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm25Ni49P33 by Materials Project

Sm25Ni49P33 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are fifteen inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and four P atoms. There are a spread of Sm–Ni bond distances ranging from 2.91–3.15 Å. There are two shorter (3.05 Å) and two longer (3.06 Å) Sm–P bond lengths. In the second Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.95–3.00 Å. In the third Sm site, Sm is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.95–3.10 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Sm–P bond lengths. In the fourth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.96–3.01 Å. In the fifth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.96–3.01 Å. In the sixth Sm site, Sm is bonded to six Ni and six P atoms to form face-sharing SmNi6P6 cuboctahedra. All Sm–Ni bond lengths are 3.01 Å. All Sm–P bond lengths are 2.99 Å. In the seventh Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.95–3.00 Å. In the eighth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are four shorter (2.98 Å) and two longer (3.00 Å) Sm–P bond lengths. In the ninth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.96–3.01 Å. In the tenth Sm site, Sm is bonded in a 8-coordinate geometry to ten Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.96–3.10 Å. There are two shorter (2.95 Å) and four longer (2.99 Å) Sm–P bond lengths. In the eleventh Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.98–3.08 Å. There are a spread of Sm–P bond distances ranging from 2.95–3.00 Å. In the twelfth Sm site, Sm is bonded in a 10-coordinate geometry to eight Ni and six P atoms. There are a spread of Sm–Ni bond distances ranging from 2.99–3.08 Å. There are four shorter (2.98 Å) and two longer (3.00 Å) Sm–P bond lengths. In the thirteenth Sm site, Sm is bonded in a 12-coordinate geometry to twelve Ni and four equivalent P atoms. There are a spread of Sm–Ni bond distances ranging from 2.91–3.15 Å. All Sm–P bond lengths are 3.05 Å. In the fourteenth Sm site, Sm is bonded to six Ni and six P atoms to form a mixture of edge and face-sharing SmNi6P6 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.00 Å) Sm–Ni bond lengths. All Sm–P bond lengths are 2.99 Å. In the fifteenth Sm site, Sm is bonded to six Ni and six P atoms to form a mixture of edge and face-sharing SmNi6P6 cuboctahedra. There are two shorter (2.99 Å) and four longer (3.00 Å) Sm–Ni bond lengths. All Sm–P bond lengths are 2.99 Å. There are twenty-eight inequivalent Ni sites. In the first Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a distorted single-bond geometry to two Sm, four Ni, and one P atom. All Ni–Ni bond lengths are 2.45 Å. The Ni–P bond length is 2.17 Å. In the third Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.28 Å. In the fourth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. The Ni–Ni bond length is 2.50 Å. There are one shorter (2.22 Å) and two longer (2.36 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.33 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the eighth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. The Ni–Ni bond length is 2.50 Å. There are one shorter (2.22 Å) and two longer (2.36 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the tenth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Sm and eight Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.39–2.50 Å. In the eleventh Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the twelfth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are one shorter (2.25 Å) and two longer (2.28 Å) Ni–P bond lengths. In the thirteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are two shorter (2.32 Å) and two longer (2.33 Å) Ni–P bond lengths. In the fourteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the fifteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge, face, and corner-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.32–2.34 Å. In the sixteenth Ni site, Ni is bonded in a 10-coordinate geometry to two equivalent Sm and eight Ni atoms. In the seventeenth Ni site, Ni is bonded in a 3-coordinate geometry to three Sm, one Ni, and three P atoms. There are one shorter (2.22 Å) and two longer (2.36 Å) Ni–P bond lengths. In the eighteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the nineteenth Ni site, Ni is bonded to four Sm and four P atoms to form a mixture of distorted edge and face-sharing NiSm4P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.34 Å. In the twentieth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are two shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-first Ni site, Ni is bonded in a 3-coordinate geometry to six Sm and three P atoms. There are two shorter (2.26 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-second Ni site, Ni is bonded in a 3-coordinate geometry to six Sm and three P atoms. There are two shorter (2.26 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-third Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are two shorter (2.27 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.28 Å. In the twenty-fifth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are two shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the twenty-sixth Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are one shorter (2.25 Å) and two longer (2.28 Å) Ni–P bond lengths. In the twenty-seventh Ni site, Ni is bonded in a distorted trigonal planar geometry to six Sm and three P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.28 Å. In the twenty-eighth Ni site, Ni is bonded in a distorted single-bond geometry to two equivalent Sm, four equivalent Ni, and one P atom. The Ni–P bond length is 2.17 Å. There are nineteen inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the third P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four equivalent Sm and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the seventh P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the ninth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the tenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the eleventh P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the thirteenth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the fourteenth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ni atoms. In the fifteenth P site, P is bonded in a 9-coordinate geometry to two equivalent Sm and seven Ni atoms. In the sixteenth P site, P is bonded in a 9-coordinate geometry to four Sm and five Ni atoms. In the seventeenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the eighteenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms. In the nineteenth P site, P is bonded in a 3-coordinate geometry to six Sm and three Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm23Se32 by Materials Project

Tm23Se32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Tm sites. In the first Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tm–Se bond distances ranging from 2.77–2.94 Å. In the second Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Tm–Se bond distances ranging from 2.76–2.86 Å. In the third Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Tm–Se bond distances ranging from 2.78–2.87 Å. In the fourth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Tm–Se bond distances ranging from 2.74–2.88 Å. In the fifth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Tm–Se bond distances ranging from 2.77–2.91 Å. In the sixth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Tm–Se bond distances ranging from 2.73–2.88 Å. In the seventh Tm site, Tm is bonded to six Se atoms to form edge-sharing TmSe6 octahedra. There are a spread of Tm–Se bond distances ranging from 2.75–2.90 Å. In the eighth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Tm–Se bond distances ranging from 2.78–2.91 Å. In the ninth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Tm–Se bond distances ranging from 2.81–2.85 Å. In the tenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Tm–Se bond distances ranging from 2.79–2.90 Å. In the eleventh Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tm–Se bond distances ranging from 2.75–2.92 Å. In the twelfth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Tm–Se bond distances ranging from 2.77–2.95 Å. In the thirteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tm–Se bond distances ranging from 2.80–2.83 Å. In the fourteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Tm–Se bond distances ranging from 2.79–2.94 Å. In the fifteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Tm–Se bond distances ranging from 2.74–2.89 Å. In the sixteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Tm–Se bond distances ranging from 2.81–2.87 Å. In the seventeenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Tm–Se bond distances ranging from 2.77–2.90 Å. In the eighteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Tm–Se bond distances ranging from 2.74–2.88 Å. In the nineteenth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Tm–Se bond distances ranging from 2.75–2.91 Å. In the twentieth Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Tm–Se bond distances ranging from 2.79–2.89 Å. In the twenty-first Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Tm–Se bond distances ranging from 2.79–2.90 Å. In the twenty-second Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Tm–Se bond distances ranging from 2.82–2.85 Å. In the twenty-third Tm site, Tm is bonded to six Se atoms to form a mixture of edge and corner-sharing TmSe6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Tm–Se bond distances ranging from 2.79–2.90 Å. There are thirty-two inequivalent Se sites. In the first Se site, Se is bonded in a distorted T-shaped geometry to three Tm atoms. In the second Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the third Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the fourth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the fifth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the sixth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the seventh Se site, Se is bonded to five Tm atoms to form a mixture of edge and corner-sharing SeTm5 square pyramids. In the eighth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the ninth Se site, Se is bonded in a T-shaped geometry to three Tm atoms. In the tenth Se site, Se is bonded to five Tm atoms to form a mixture of edge and corner-sharing SeTm5 square pyramids. In the eleventh Se site, Se is bonded to five Tm atoms to form a mixture of edge and corner-sharing SeTm5 square pyramids. In the twelfth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the thirteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the fourteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the fifteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the sixteenth Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share a cornercorner with one SeTm6 octahedra and an edgeedge with one SeTm5 square pyramid. The corner-sharing octahedral tilt angles are 4°. In the seventeenth Se site, Se is bonded to six Tm atoms to form a mixture of edge and corner-sharing SeTm6 octahedra. In the eighteenth Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share corners with four equivalent SeTm5 square pyramids, edges with two equivalent SeTm6 octahedra, and edges with four SeTm5 square pyramids. In the nineteenth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twentieth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twenty-first Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twenty-second Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share corners with three SeTm5 square pyramids, an edgeedge with one SeTm6 octahedra, and edges with three SeTm5 square pyramids. In the twenty-third Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twenty-fourth Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share corners with three SeTm5 square pyramids, an edgeedge with one SeTm6 octahedra, and edges with three SeTm5 square pyramids. In the twenty-fifth Se site, Se is bonded to five Tm atoms to form a mixture of edge and corner-sharing SeTm5 square pyramids. In the twenty-sixth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twenty-seventh Se site, Se is bonded to five Tm atoms to form a mixture of edge and corner-sharing SeTm5 square pyramids. In the twenty-eighth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the twenty-ninth Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share corners with four equivalent SeTm5 square pyramids, edges with two equivalent SeTm6 octahedra, and edges with four SeTm5 square pyramids. In the thirtieth Se site, Se is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the thirty-first Se site, Se is bonded to five Tm atoms to form SeTm5 square pyramids that share corners with four equivalent SeTm6 octahedra, corners with two SeTm5 square pyramids, and edges with four SeTm5 square pyramids. The corner-sharing octahedra tilt angles range from 3–4°. In the thirty-second Se site, Se is bonded in a distorted T-shaped geometry to three Tm atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co27Se32 by Materials Project

Co27Se32 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Co+2.37+ sites. In the first Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.35–2.55 Å. In the second Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.51 Å. In the third Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Co–Se bond distances ranging from 2.38–2.49 Å. In the fourth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Co–Se bond distances ranging from 2.43–2.45 Å. In the fifth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Co–Se bond distances ranging from 2.34–2.59 Å. In the sixth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the seventh Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.46 Å. In the eighth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. In the ninth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Co–Se bond distances ranging from 2.33–2.63 Å. In the tenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–Se bond distances ranging from 2.31–2.62 Å. In the eleventh Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Co–Se bond distances ranging from 2.31–2.60 Å. In the twelfth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Co–Se bond distances ranging from 2.42–2.47 Å. In the thirteenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Se bond distances ranging from 2.40–2.45 Å. In the fourteenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–Se bond distances ranging from 2.33–2.59 Å. In the fifteenth Co+2.37+ site, Co+2.37+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CoSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Co–Se bond distances ranging from 2.39–2.47 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.37+ atoms. In the seventh Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.37+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Co+2.37+ atoms. In the twelfth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the thirteenth Se2- site, Se2- is bonded in a distorted trigonal pyramidal geometry to four Co+2.37+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Co+2.37+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 6-coordinate geometry to six Co+2.37+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu39S20 by Materials Project

Cu39S20 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-nine inequivalent Cu+1.03+ sites. In the first Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with six CuCu2S4 tetrahedra, edges with two CuCu2S4 tetrahedra, and a faceface with one CuS6 octahedra. The Cu–Cu bond length is 2.45 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.48 Å. In the second Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.36 Å) Cu–S bond lengths. In the third Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two CuCuS4 tetrahedra, and edges with five CuCu2S4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.49 Å) and one longer (2.50 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.36–2.48 Å. In the fourth Cu+1.03+ site, Cu+1.03+ is bonded in a 6-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are two shorter (2.52 Å) and one longer (2.53 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.60–2.93 Å. In the fifth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with three CuCuS4 tetrahedra, and edges with five CuCuS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. The Cu–Cu bond length is 2.46 Å. There are a spread of Cu–S bond distances ranging from 2.36–2.50 Å. In the sixth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with two CuCuS4 tetrahedra, and edges with six CuCu2S4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. The Cu–Cu bond length is 2.50 Å. There are a spread of Cu–S bond distances ranging from 2.37–2.48 Å. In the seventh Cu+1.03+ site, Cu+1.03+ is bonded in a 6-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.64–2.89 Å. In the eighth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.40–3.07 Å. In the ninth Cu+1.03+ site, Cu+1.03+ is bonded in a 4-coordinate geometry to one Cu+1.03+ and four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.28–2.51 Å. In the tenth Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with five CuCuS4 tetrahedra, edges with two CuCu2S4 tetrahedra, and a faceface with one CuS6 octahedra. The Cu–Cu bond length is 2.45 Å. There are a spread of Cu–S bond distances ranging from 2.30–2.49 Å. In the eleventh Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–3.05 Å. In the twelfth Cu+1.03+ site, Cu+1.03+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.39–2.67 Å. In the thirteenth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share corners with two CuCu2S4 tetrahedra and edges with six CuCuS4 tetrahedra. There are one shorter (2.46 Å) and one longer (2.51 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.28–2.54 Å. In the fourteenth Cu+1.03+ site, Cu+1.03+ is bonded in a 4-coordinate geometry to one Cu+1.03+ and four S2- atoms. The Cu–Cu bond length is 2.56 Å. There are a spread of Cu–S bond distances ranging from 2.29–2.55 Å. In the fifteenth Cu+1.03+ site, Cu+1.03+ is bonded in a 5-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are one shorter (2.45 Å) and one longer (2.57 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.61–2.97 Å. In the sixteenth Cu+1.03+ site, Cu+1.03+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.35–2.69 Å. In the seventeenth Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with five CuCuS4 tetrahedra, edges with three CuCuS4 tetrahedra, and a faceface with one CuS6 octahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.46 Å. In the eighteenth Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are one shorter (2.30 Å) and two longer (2.36 Å) Cu–S bond lengths. In the nineteenth Cu+1.03+ site, Cu+1.03+ is bonded to six S2- atoms to form distorted CuS6 octahedra that share corners with five CuCu2S4 tetrahedra and faces with four CuCuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.62–2.85 Å. In the twentieth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.45–2.91 Å. In the twenty-first Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share corners with six CuCuS4 tetrahedra, edges with two CuCu2S4 tetrahedra, and a faceface with one CuS6 octahedra. The Cu–Cu bond length is 2.44 Å. There are a spread of Cu–S bond distances ranging from 2.31–2.47 Å. In the twenty-second Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form a mixture of distorted corner and edge-sharing CuCu2S4 tetrahedra. There are one shorter (2.44 Å) and one longer (2.52 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.29–2.54 Å. In the twenty-third Cu+1.03+ site, Cu+1.03+ is bonded in a 5-coordinate geometry to four Cu+1.03+ and six S2- atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–S bond distances ranging from 2.62–2.96 Å. In the twenty-fourth Cu+1.03+ site, Cu+1.03+ is bonded in a 10-coordinate geometry to four Cu+1.03+ and six S2- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.66–2.83 Å. In the twenty-fifth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share corners with three CuCuS4 tetrahedra and edges with five CuCu2S4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.55 Å. In the twenty-sixth Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share corners with two CuCu2S4 tetrahedra and edges with five CuCuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.55 Å. In the twenty-seventh Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.38–3.12 Å. In the twenty-eighth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to two Cu+1.03+ and five S2- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Cu–Cu bond lengths. There are a spread of Cu–S bond distances ranging from 2.43–2.99 Å. In the twenty-ninth Cu+1.03+ site, Cu+1.03+ is bonded in a 4-coordinate geometry to two Cu+1.03+ and four S2- atoms. The Cu–Cu bond length is 2.56 Å. There are a spread of Cu–S bond distances ranging from 2.28–2.51 Å. In the thirtieth Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to one Cu+1.03+ and three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.31–2.37 Å. In the thirty-first Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four Cu+1.03+ and six S2- atoms. The Cu–Cu bond length is 2.48 Å. There are a spread of Cu–S bond distances ranging from 2.58–2.91 Å. In the thirty-second Cu+1.03+ site, Cu+1.03+ is bonded in a 2-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.32–2.70 Å. In the thirty-third Cu+1.03+ site, Cu+1.03+ is bonded to two Cu+1.03+ and four S2- atoms to form distorted CuCu2S4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with three CuCuS4 tetrahedra, and edges with five CuCu2S4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cu–S bond distances ranging from 2.37–2.50 Å. In the thirty-fourth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.37–3.01 Å. In the thirty-fifth Cu+1.03+ site, Cu+1.03+ is bonded to one Cu+1.03+ and four S2- atoms to form distorted CuCuS4 tetrahedra that share a cornercorner with one CuS6 octahedra, corners with six CuCuS4 tetrahedra, and edges with three CuCuS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cu–S bond distances ranging from 2.30–2.53 Å. In the thirty-sixth Cu+1.03+ site, Cu+1.03+ is bonded in a 1-coordinate geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.36–2.68 Å. In the thirty-seventh Cu+1.03+ site, Cu+1.03+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.36 Å. In the thirty-eighth Cu+1.03+ site, Cu+1.03+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Cu–S bond distances ranging from 2.39–3.11 Å. In the thirty-ninth Cu+1.03+ site, Cu+1.03+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.39–3.07 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.03+ atoms. In the second S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the third S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the fourth S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.03+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to seven Cu+1.03+ atoms. In the sixth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to ten Cu+1.03+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to six Cu+1.03+ atoms. In the ninth S2- site, S2- is bonded in a 8-coordinate geometry to eight Cu+1.03+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to six Cu+1.03+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to ten Cu+1.03+ atoms. In the twelfth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to seven Cu+1.03+ atoms. In the fourteenth S2- site, S2- is bonded in a 4-coordinate geometry to six Cu+1.03+ atoms. In the fifteenth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to seven Cu+1.03+ atoms. In the seventeenth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the eighteenth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ atoms. In the nineteenth S2- site, S2- is bonded in a 10-coordinate geometry to ten Cu+1.03+ atoms. In the twentieth S2- site, S2- is bonded in a 9-coordinate geometry to nine Cu+1.03+ 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 K10Co4O9 by Materials Project

K10Co4O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.69–2.87 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.06 Å. In the third K1+ site, K1+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.72 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.10 Å. In the fifth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.70 Å) and one longer (2.75 Å) K–O bond lengths. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.98 Å. In the seventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.70–2.90 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.30 Å. In the ninth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.74–2.87 Å. In the tenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.68–2.86 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–1.99 Å. In the second Co2+ site, Co2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–1.91 Å. In the third Co2+ site, Co2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.80–1.94 Å. In the fourth Co2+ site, Co2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Co–O bond distances ranging from 1.81–1.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Co2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three K1+ and two Co2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Co2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Co2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Co2+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to five K1+ and two Co2+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four K1+ and two Co2+ atoms. In the ninth O2- site, O2- is bonded in a distorted octahedral geometry to five K1+ and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn5O12 by Materials Project

Li4Mn5O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There is two shorter (1.93 Å) and two longer (1.99 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.10 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.95–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.11 Å. There are ten inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.03 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. In the seventh Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. In the eighth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.86–2.02 Å. In the ninth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–1.98 Å. In the tenth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, and an edgeedge with one OLi2Mn2 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with five OLiMn3 tetrahedra, corners with three OLi2Mn2 trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with seven OLi2Mn2 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OLiMn3 tetrahedra, corners with three OLi2Mn2 trigonal pyramids, and edges with two OLi2Mn2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with five OLiMn3 tetrahedra, corners with four OLi2Mn2 trigonal pyramids, and edges with two OLiMn3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form distorted OLi2Mn2 trigonal pyramids that share corners with five OLiMn3 tetrahedra, corners with four OLi2Mn2 trigonal pyramids, and edges with two OLiMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OLiMn3 tetrahedra, corners with four OLiMn3 trigonal pyramids, and an edgeedge with one OLi2Mn2 trigonal pyramid. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with seven OLi2Mn2 trigonal pyramids, and edges with three OLiMn3 tetrahedra. In the twentieth O2- site, O2- is bonded to two Li1+ and two Mn4+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with six OLiMn3 tetrahedra, corners with three OLi2Mn2 trigonal pyramids, and an edgeedge with one OLi2Mn2 trigonal pyramid. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two Mn4+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+ and three Mn4+ atoms to form distorted OLiMn3 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with six OLi2Mn2 trigonal pyramids, and edges with three OLiMn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li11Fe3B24(PbO24)2 by Materials Project

Li11Fe3B24(PbO24)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.50 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.53 Å. In the third Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.51 Å. In the fourth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.53 Å. In the fifth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.51 Å. In the sixth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.51 Å. In the seventh Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.48 Å. In the eighth Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.93–2.53 Å. In the ninth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.11 Å. In the tenth Li site, Li is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.53 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.13 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 2.01–2.06 Å. In the second Fe site, Fe is bonded in an octahedral geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.22 Å. In the third Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.90–2.44 Å. There are twenty-four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the sixth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.53 Å. In the seventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.53 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. In the ninth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the eleventh B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the twelfth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.57 Å. In the thirteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.54 Å. In the fourteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the fifteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.42 Å) B–O bond length. In the sixteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the seventeenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.45 Å. In the eighteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.55 Å. In the nineteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the twentieth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the twenty-first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the twenty-second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. In the twenty-third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.65 Å. In the twenty-fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.40 Å) B–O bond length. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Pb–O bond distances ranging from 2.54–2.78 Å. In the second Pb site, Pb is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.76 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the second O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the third O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the ninth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the fifteenth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one B atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the nineteenth O site, O is bonded in a trigonal non-coplanar geometry to one Fe and two B atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li and two B atoms. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Fe and two B atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and two B atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the twenty-ninth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the thirtieth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-fourth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the thirty-fifth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the thirty-eighth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the thirty-ninth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the fortieth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, one B, and one Pb atom. In the forty-first O site, O is bonded in a 3-coordinate geometry to two Li and two B atoms. In the forty-second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, one B, and one Pb atom. In the forty-third O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms. In the forty-fourth O site, O is bonded in a 3-coordinate geometry to one Li and two B atoms. In the forty-fifth O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the forty-sixth O site, O is bonded in a 3-coordinate geometry to one Fe and two B atoms. In the forty-seventh O site, O is bonded in a trigonal planar geometry to one Li and two B atoms. In the forty-eighth O site, O is bonded in a trigonal non-coplanar geometry to one Li and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7Ti27Al5(CuO4)24 by Materials Project

La7Ti27Al5(CuO4)24 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with three AlO6 octahedra and faces with five TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.67 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with three AlO6 octahedra and faces with five TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.65 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with two equivalent AlO6 octahedra and faces with six TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.65 Å. In the fourth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.59–2.62 Å. In the fifth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are five shorter (2.60 Å) and seven longer (2.61 Å) La–O bond lengths. In the sixth La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with eight TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.58–2.63 Å. In the seventh La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share faces with two equivalent AlO6 octahedra and faces with six TiO6 octahedra. There are a spread of La–O bond distances ranging from 2.53–2.71 Å. There are twenty-seven inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three AlO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Ti–O bond distances ranging from 1.97–2.02 Å. In the third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ti–O bond distances ranging from 1.90–2.10 Å. In the fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with three TiO6 octahedra, corners with three AlO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.94–2.03 Å. In the fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with four AlO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Ti–O bond distances ranging from 1.97–2.01 Å. In the sixth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the seventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two AlO6 octahedra, corners with four TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.95–2.01 Å. In the eighth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two AlO6 octahedra, corners with four TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 Å. In the ninth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 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 faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.93–2.05 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the thirteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.95–2.00 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 38°. There is three shorter (1.97 Å) and three longer (1.98 Å) Ti–O bond length. In the twentieth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four TiO6 octahedra, and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–43°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of Ti–O bond distances ranging from 1.92–2.06 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 Å. In the twenty-third Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and faces with two LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ti–O bond distances ranging from 1.91–2.07 Å. In the twenty-fourth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. In the twenty-fifth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with five TiO6 octahedra, and a faceface with one LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Ti–O bond distances ranging from 1.88–2.11 Å. In the twenty-sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–43°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ti–O bond length. In the twenty-seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Ti–O bond distances ranging from 1.97–1.99 Å. There are twenty-four inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is one shorter (1.94 Å) and three longer (1.96 Å) Cu–O bond length. In the third Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. In the fourth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There is two shorter (1.96 Å) and two longer (1.97 Å) Cu–O bond length. In the fifth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the sixth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are three shorter (1.99 Å) and one longer (2.03 Å) Cu–O bond lengths. In the seventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.99–2.01 Å. In the eighth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are three shorter (1.99 Å) and one longer (2.02 Å) Cu–O bond lengths. In the ninth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.01 Å. In the tenth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are a spread of Cu–O bond distances ranging from 1.98–2.02 Å. In the eleventh Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Cu–O bond lengths. In the twelfth Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are three shorter (2.00 Å) and one longer (2.01 Å) Cu–O bond lengths. In the thirteenth Cu site, Cu

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10Pb14O39 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Yb6Al13Si11N29O13 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CdO2 by Materials Project

Na2CdO2 is Ilmenite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with six NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one CdO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.31–2.50 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, corners with five NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one CdO4 tetrahedra, and edges with two equivalent NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.27–2.48 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, corners with five NaO4 trigonal pyramids, an edgeedge with one CdO4 tetrahedra, an edgeedge with one CdO4 trigonal pyramid, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.32–2.44 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two NaO4 tetrahedra, corners with four CdO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with four NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.25–2.52 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 trigonal pyramids that share corners with two NaO4 tetrahedra, corners with four CdO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with four NaO4 trigonal pyramids, an edgeedge with one CdO4 trigonal pyramid, and edges with three NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.35–2.40 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two NaO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with six NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and edges with three CdO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.25–2.51 Å. In the seventh Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.48 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent NaO4 tetrahedra, corners with two CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, corners with five NaO4 trigonal pyramids, edges with two equivalent NaO4 tetrahedra, an edgeedge with one NaO4 trigonal pyramid, and an edgeedge with one CdO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.28–2.42 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four O2- atoms to form distorted CdO4 trigonal pyramids that share corners with two NaO4 tetrahedra, corners with four CdO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with four NaO4 trigonal pyramids, an edgeedge with one NaO4 trigonal pyramid, and an edgeedge with one CdO4 trigonal pyramid. There are a spread of Cd–O bond distances ranging from 2.20–2.46 Å. In the second Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, corners with five NaO4 trigonal pyramids, an edgeedge with one CdO4 trigonal pyramid, and edges with three NaO4 trigonal pyramids. There are a spread of Cd–O bond distances ranging from 2.23–2.35 Å. In the third Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two CdO4 tetrahedra, corners with two equivalent CdO4 trigonal pyramids, corners with five NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Cd–O bond distances ranging from 2.20–2.40 Å. In the fourth Cd2+ site, Cd2+ is bonded to four O2- atoms to form CdO4 trigonal pyramids that share corners with two NaO4 tetrahedra, corners with two CdO4 trigonal pyramids, corners with six NaO4 trigonal pyramids, an edgeedge with one CdO4 tetrahedra, an edgeedge with one CdO4 trigonal pyramid, and edges with two NaO4 trigonal pyramids. There are a spread of Cd–O bond distances ranging from 2.16–2.37 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing ONa5Cd octahedra. The corner-sharing octahedra tilt angles range from 51–54°. In the second O2- site, O2- is bonded to four Na1+ and two Cd2+ atoms to form ONa4Cd2 octahedra that share corners with five ONa5Cd octahedra, a cornercorner with one ONa3Cd3 pentagonal pyramid, edges with five ONa5Cd octahedra, and an edgeedge with one ONa3Cd3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–57°. In the third O2- site, O2- is bonded to four Na1+ and two equivalent Cd2+ atoms to form distorted ONa4Cd2 octahedra that share corners with four ONa4Cd2 octahedra, corners with two equivalent ONa3Cd3 pentagonal pyramids, and edges with six ONa5Cd octahedra. The corner-sharing octahedra tilt angles range from 57–62°. In the fourth O2- site, O2- is bonded to six Na1+ atoms to form distorted ONa6 octahedra that share corners with four ONa4Cd2 octahedra, corners with two equivalent ONa3Cd3 pentagonal pyramids, and edges with six ONa5Cd octahedra. The corner-sharing octahedra tilt angles range from 54–58°. In the fifth O2- site, O2- is bonded to five Na1+ and one Cd2+ atom to form distorted ONa5Cd octahedra that share corners with six ONa5Cd octahedra, edges with four ONa4Cd2 octahedra, and edges with two equivalent ONa3Cd3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–55°. In the sixth O2- site, O2- is bonded to three Na1+ and three Cd2+ atoms to form distorted ONa3Cd3 octahedra that share corners with four ONa4Cd2 octahedra, corners with two equivalent ONa3Cd3 pentagonal pyramids, and edges with six ONa5Cd octahedra. The corner-sharing octahedra tilt angles range from 54–62°. In the seventh O2- site, O2- is bonded to three Na1+ and three Cd2+ atoms to form a mixture of distorted edge and corner-sharing ONa3Cd3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–58°. In the eighth O2- site, O2- is bonded to four Na1+ and two Cd2+ atoms to form ONa4Cd2 octahedra that share corners with five ONa5Cd octahedra, a cornercorner with one ONa3Cd3 pentagonal pyramid, edges with five ONa5Cd octahedra, and an edgeedge with one ONa3Cd3 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–58°. In the ninth O2- site, O2- is bonded to four Na1+ and two equivalent Cd2+ atoms to form distorted ONa4Cd2 octahedra that share corners with six ONa5Cd octahedra, edges with four ONa4Cd2 octahedra, and edges with two equivalent ONa3Cd3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–56°. In the tenth O2- site, O2- is bonded to two equivalent Na1+ and four Cd2+ atoms to form distorted ONa2Cd4 octahedra that share corners with six ONa5Cd octahedra, edges with four ONa4Cd2 octahedra, and edges with two equivalent ONa3Cd3 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–58°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sb3(PO4)4 by Materials Project

Li3Sb3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.75 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.73 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.62 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SbO5 square pyramid and corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SbO5 square pyramid and corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.54 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.57 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. There are nine inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one LiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Sb–O bond distances ranging from 2.06–2.42 Å. In the second Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one LiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Sb–O bond distances ranging from 2.06–2.45 Å. In the third Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.63 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.27 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.71 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.60 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.67 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.71 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.61 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 19–49°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–44°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Sb3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 3-coordin

36 MATERIALS SCIENCE↗