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DOE OSTI2020

Materials Data on Al2O3 by Materials Project

Al2O3 is beta indium sulfide-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two 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 55–61°. There is two shorter (1.77 Å) and two longer (1.85 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 54–61°. There are a spread of Al–O bond distances ranging from 1.77–1.87 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.05 Å. 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 AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 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 55–61°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.03 Å. In the seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.98 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.84 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 AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.06 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the sixteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the seventeenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.83 Å. In the eighteenth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There is two shorter (1.77 Å) and two longer (1.85 Å) Al–O bond length. In the nineteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. In the twentieth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.99 Å. In the twenty-first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the twenty-second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Al–O bond distances ranging from 1.76–1.86 Å. In the twenty-third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. In the twenty-fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Al–O bond distances ranging from 1.76–1.84 Å. In the twenty-fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the twenty-sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.04 Å. In the twenty-seventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–1.98 Å. In the twenty-eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the twenty-ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the thirtieth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the thirty-first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. In the thirty-second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.98 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three 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 to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three 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 rectangular see-saw-like geometry to four 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 distorted trigonal planar geometry to three Al3+ atoms. In the eleventh O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the fourteenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the seventeenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the nineteenth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-second O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-first O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded to four Al3+ atoms to form distorted edge-sharing OAl4 trigonal pyramids. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the fortieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Al3+ atoms. In the forty-second O2- site, O2- is bonded in

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2O3 by Materials Project

Cr2O3 is Corundum-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are five shorter (2.03 Å) and one longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Cr–O bond lengths are 2.03 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the eighth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the ninth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the tenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the twelfth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the thirteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the fourteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the fifteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the sixteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaAsO4 by Materials Project

GaAsO4 is Hydrophilite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ga–O bond distances ranging from 1.93–2.13 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Ga–O bond distances ranging from 1.91–2.18 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ga–O bond distances ranging from 1.93–2.13 Å. In the fourth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ga–O bond distances ranging from 1.93–2.16 Å. In the fifth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Ga–O bond distances ranging from 1.91–2.17 Å. In the sixth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with three GaO6 octahedra, corners with seven AsO6 octahedra, and an edgeedge with one AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Ga–O bond distances ranging from 1.93–2.15 Å. In the seventh Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Ga–O bond distances ranging from 1.94–2.03 Å. In the eighth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ga–O bond distances ranging from 1.94–2.09 Å. In the ninth Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. There are a spread of Ga–O bond distances ranging from 1.93–2.09 Å. There are nine inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of As–O bond distances ranging from 1.84–1.92 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with six GaO6 octahedra, an edgeedge with one GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.79–1.91 Å. In the third As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with three GaO6 octahedra, corners with three AsO6 octahedra, and edges with three GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.80–1.93 Å. In the fourth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with six GaO6 octahedra, an edgeedge with one AsO6 octahedra, and edges with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.82–1.93 Å. In the fifth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with six GaO6 octahedra, an edgeedge with one AsO6 octahedra, and edges with two GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of As–O bond distances ranging from 1.82–1.93 Å. In the sixth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of As–O bond distances ranging from 1.85–1.94 Å. In the seventh As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two AsO6 octahedra, corners with six GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of As–O bond distances ranging from 1.84–1.92 Å. In the eighth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with six GaO6 octahedra, an edgeedge with one GaO6 octahedra, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.79–1.91 Å. In the ninth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with three GaO6 octahedra, corners with three AsO6 octahedra, and edges with three GaO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of As–O bond distances ranging from 1.80–1.93 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one As5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ga3+ and two As5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(La2Se3)4 by Materials Project

Ca(La2Se3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.01–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to eight Se2- atoms to form distorted CaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of Ca–Se bond distances ranging from 3.02–3.28 Å. There are sixteen inequivalent La+2.75+ sites. In the first La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the second La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the third La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.25 Å. In the fourth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the fifth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.04–3.26 Å. In the sixth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.25 Å. In the seventh La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two CaSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.28 Å. In the eighth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.29 Å. In the ninth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with two equivalent CaSe8 hexagonal bipyramids, edges with two LaSe8 hexagonal bipyramids, and faces with eight LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.25 Å. In the tenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.28 Å. In the eleventh La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.29 Å. In the twelfth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with two CaSe8 hexagonal bipyramids, corners with six LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.03–3.27 Å. In the thirteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.27 Å. In the fourteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share corners with eight LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, faces with two CaSe8 hexagonal bipyramids, and faces with six LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. In the fifteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, edges with four LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.05–3.26 Å. In the sixteenth La+2.75+ site, La+2.75+ is bonded to eight Se2- atoms to form distorted LaSe8 hexagonal bipyramids that share a cornercorner with one CaSe8 hexagonal bipyramid, corners with seven LaSe8 hexagonal bipyramids, an edgeedge with one CaSe8 hexagonal bipyramid, edges with three LaSe8 hexagonal bipyramids, a faceface with one CaSe8 hexagonal bipyramid, and faces with seven LaSe8 hexagonal bipyramids. There are a spread of La–Se bond distances ranging from 3.06–3.26 Å. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the second Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. In the third Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the fourth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the fifth Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the sixth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the seventh Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the eighth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the ninth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeLa6 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the tenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the eleventh Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 17–51°. In the twelfth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form a mixture of distorted corner, edge, and face-sharing SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–50°. In the thirteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. In the fourteenth Se2- site, Se2- is bonded to six La+2.75+ atoms to form distorted SeLa6 octahedra that share corners with fifteen SeCaLa5 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeLa6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the fifteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeCaLa5 octahedra, and faces with five SeCaLa5 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. In the sixteenth Se2- site, Se2- is bonded to one Ca2+ and five La+2.75+ atoms to form distorted SeCaLa5 octahedra that share corners with fifteen SeLa6 octahedra, edges with six SeLa6 octa

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn20O40 by Materials Project

Li9Mn20O40 is Spinel-like structured and 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 to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.00 Å) and one longer (2.03 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. There are twenty inequivalent Mn+3.55+ sites. In the first Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the second Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the third Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the fourth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.99 Å. In the fifth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the sixth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the seventh Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. In the eighth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.25 Å. In the ninth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the tenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eleventh Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.21 Å. In the twelfth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the thirteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.22 Å. In the fourteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the fifteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the sixteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the seventeenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the eighteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the nineteenth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the twentieth Mn+3.55+ site, Mn+3.55+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the eighth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the tenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.55+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirty-third O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 trigonal pyramids. In the thirty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.55+ atoms. In the thirty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.55+ atoms to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the thirty-six

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Bi5O12 by Materials Project

Sm3Bi5O12 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sm–O bond distances ranging from 2.33–2.43 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with six BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Sm–O bond distances ranging from 2.35–2.40 Å. In the third Sm3+ site, Sm3+ is bonded to six O2- atoms to form distorted SmO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sm–O bond distances ranging from 2.33–2.45 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sm–O bond distances ranging from 2.36–2.38 Å. In the fifth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sm–O bond distances ranging from 2.37–2.39 Å. In the sixth Sm3+ site, Sm3+ is bonded to six O2- atoms to form SmO6 octahedra that share a cornercorner with one SmO6 octahedra, corners with five BiO6 octahedra, an edgeedge with one SmO6 octahedra, and edges with five BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Sm–O bond distances ranging from 2.36–2.39 Å. There are ten inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.54 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.52 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the fifth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with two SmO6 octahedra, corners with four BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Bi–O bond distances ranging from 2.31–2.54 Å. In the sixth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.31–2.54 Å. In the seventh Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with three SmO6 octahedra, and edges with three BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Bi–O bond distances ranging from 2.32–2.52 Å. In the eighth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the ninth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Bi–O bond distances ranging from 2.31–2.54 Å. In the tenth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with three SmO6 octahedra, corners with three BiO6 octahedra, edges with two SmO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Bi–O bond distances ranging from 2.33–2.52 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSmBi3 trigonal pyramids. In the second O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 tetrahedra that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the third O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, edges with two OSm2Bi2 tetrahedra, and edges with two OSmBi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, edges with two OSm2Bi2 tetrahedra, and edges with two OSmBi3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm2Bi2 tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Sm3+ and one Bi3+ atom to form distorted OSm3Bi tetrahedra that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing OSmBi3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSmBi3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, and edges with four OSmBi3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share a cornercorner with one OSm3Bi tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Sm3+ and two Bi3+ atoms to form distorted OSm2Bi2 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, an edgeedge with one OSm2Bi2 tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSmBi3 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Sm3+ and one Bi3+ atom to form distorted OSm3Bi tetrahedra that share a cornercorner with one OSm2Bi2 tetrahedra, corners with eleven OSm2Bi2 trigonal pyramids, an edgeedge with one OSm3Bi tetrahedra, and edges with three OSm2Bi2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Sm3+ and three Bi3+ atoms to form distorted OSmBi3 trigonal pyramids that share corners with two OSm3Bi tetrahedra, corners with ten OSm2Bi2 trigonal pyramids, and edges with four OSm2Bi2 trigonal pyramids. In the twenty-third O2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy29Y3O48 by Materials Project

Dy29Y3O48 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the eighth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the ninth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the tenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the eleventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twelfth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the thirteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fourteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the fifteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the sixteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the seventeenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the eighteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the nineteenth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the twentieth Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the twenty-first Dy3+ site, Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Dy–O bond lengths are 2.30 Å. In the twenty-second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-fourth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. In the twenty-seventh Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.26–2.35 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six DyO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Y–O bond lengths are 2.30 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with six DyO6 octahedra and edges with six DyO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy4 trigonal pyramids and edges with four ODy3Y trigonal pyramids. In the second O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with twelve ODy4 trigonal pyramids and edges with four ODy2Y2 trigonal pyramids. In the third O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy3Y trigonal pyramids. In the fourth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. The O–Dy bond length is 2.30 Å. In the sixth O2- site, O2- is bonded to four Dy3+ atoms to form distorted ODy4 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the seventh O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted edge and corner-sharing ODy3Y trigonal pyramids. In the eighth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Dy3+ atoms to form a mixture of distorted edge and corner-sharing ODy4 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form distorted ODy3Y trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODy4 trigonal pyramids. In the twelfth O2- site, O2-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3TeO8 by Materials Project

Li2V3TeO8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.35 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Li–O bond distances ranging from 2.00–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.33 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–70°. There are a spread of Li–O bond distances ranging from 2.04–2.10 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–69°. There are a spread of Li–O bond distances ranging from 2.01–2.12 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. There are twelve inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.29 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.86–2.35 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.81–2.46 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.46 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.28 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.30 Å. In the seventh V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.33 Å. In the eighth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.95–2.27 Å. In the ninth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.84–2.47 Å. In the tenth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.40 Å. In the eleventh V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.26 Å. In the twelfth V5+ site, V5+ is bonded to six O2- atoms to form distorted VO6 octahedra that share a cornercorner with one TeO4 tetrahedra, corners with three LiO4 tetrahedra, edges with two LiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.92–2.34 Å. There are four inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.63 Å. In the second Te1- site, Te1- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.92–2.61 Å. In the third Te1- site, Te1- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.61 Å. In the fourth Te1- site, Te1- is bonded to four O2- atoms to form distorted TeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Te–O bond distances ranging from 1.93–2.56 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the fourth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the sixth O2- site, O2- is bonded to three V5+ and one Te1- atom to form distorted corner-sharing OV3Te tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the eleventh O2- site, O2- is bonded to three V5+ and one Te1- atom to form distorted corner-sharing OV3Te tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the thirteenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted corner-sharing OLi2V2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to three V5+ and one Te1- atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three V5+ and one Te1- atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Te1- atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V5+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti2N2O by Materials Project

Ti2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 1.94–2.06 Å. There are one shorter (2.15 Å) and one longer (2.16 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Ti–N bond distances ranging from 1.93–2.09 Å. There are a spread of Ti–O bond distances ranging from 2.01–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Ti–N bond distances ranging from 2.03–2.08 Å. There are one shorter (2.01 Å) and one longer (2.06 Å) Ti–O bond lengths. In the fourth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Ti–N bond distances ranging from 2.02–2.09 Å. There are one shorter (2.02 Å) and one longer (2.07 Å) Ti–O bond lengths. In the fifth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted edge and corner-sharing TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Ti–N bond distances ranging from 1.97–2.08 Å. There are one shorter (2.10 Å) and one longer (2.18 Å) Ti–O bond lengths. In the sixth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ti–N bond distances ranging from 1.92–2.05 Å. There are a spread of Ti–O bond distances ranging from 2.01–2.20 Å. In the seventh Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form TiN4O2 octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Ti–N bond distances ranging from 1.96–2.14 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Ti–O bond lengths. In the eighth Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form TiN3O3 octahedra that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.95 Å) and one longer (2.02 Å) Ti–N bond length. There are one shorter (2.05 Å) and two longer (2.12 Å) Ti–O bond lengths. In the ninth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing TiN5O octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Ti–N bond distances ranging from 1.99–2.08 Å. The Ti–O bond length is 2.11 Å. In the tenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form TiN5O octahedra that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Ti–N bond distances ranging from 1.96–2.12 Å. The Ti–O bond length is 2.18 Å. In the eleventh Ti4+ site, Ti4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted edge and corner-sharing TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ti–N bond distances ranging from 1.97–2.11 Å. There are a spread of Ti–O bond distances ranging from 2.02–2.12 Å. In the twelfth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–N bond distances ranging from 1.97–2.07 Å. There are one shorter (2.08 Å) and one longer (2.12 Å) Ti–O bond lengths. In the thirteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form distorted TiN5O octahedra that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Ti–N bond distances ranging from 1.98–2.14 Å. The Ti–O bond length is 2.13 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN4O2 octahedra and edges with six TiN3O3 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ti–N bond distances ranging from 2.00–2.09 Å. Both Ti–O bond lengths are 2.03 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to four N3- and two O2- atoms to form distorted TiN4O2 octahedra that share corners with six TiN3O3 octahedra and edges with six TiN4O2 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are two shorter (2.04 Å) and two longer (2.05 Å) Ti–N bond lengths. There are one shorter (2.04 Å) and one longer (2.05 Å) Ti–O bond lengths. In the sixteenth Ti4+ site, Ti4+ is bonded to five N3- and one O2- atom to form a mixture of distorted edge and corner-sharing TiN5O octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Ti–N bond distances ranging from 1.96–2.09 Å. The Ti–O bond length is 2.21 Å. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the second N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with five NTi4 trigonal pyramids, edges with two NTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the third N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, and edges with three OTi4 trigonal pyramids. In the fourth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the fifth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the sixth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with five NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the eighth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the tenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with five NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the eleventh N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and an edgeedge with one OTi4 trigonal pyramid. In the twelfth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one NTi4 trigonal pyramid, and edges with two OTi4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with two NTi4 trigonal pyramids. In the fourteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with nine NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Ti4+ atoms to form distorted NTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with two NTi4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Ti4+ atoms to form NTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the third O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with three NTi4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, and edges with four NTi4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with two NTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms. In the seventh O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two OTi4 trigonal pyramids, corners with seven NTi4 trigonal pyramids, an edgeedge with one OTi4 trigonal pyramid, and edges with three NTi4 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17Fe4(CO3)16 by Materials Project

Li17Fe4(CO3)16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Li sites. In the first Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO5 square pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Li–O bond distances ranging from 2.06–2.29 Å. In the second Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two FeO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 73–79°. There are a spread of Li–O bond distances ranging from 2.00–2.19 Å. In the third Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two FeO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 74–81°. There are a spread of Li–O bond distances ranging from 2.02–2.18 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two LiO4 tetrahedra and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.07 Å. In the fifth Li site, Li is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 trigonal pyramid and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the eighth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 17–66°. There are a spread of Li–O bond distances ranging from 1.99–2.16 Å. In the ninth 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 1.98–2.55 Å. In the tenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 trigonal pyramids that share a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.08 Å. In the twelfth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the thirteenth Li site, Li is bonded to five O atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. In the fourteenth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 75–80°. There are a spread of Li–O bond distances ranging from 2.01–2.19 Å. In the fifteenth Li site, Li is bonded to five O atoms to form LiO5 square pyramids that share corners with two FeO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 73–76°. There are a spread of Li–O bond distances ranging from 2.03–2.26 Å. In the sixteenth 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 2.05–2.43 Å. In the seventeenth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO5 square pyramid, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.06–2.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two LiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two LiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.16 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two LiO5 square pyramids and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with two LiO5 square pyramids, a cornercorner with one LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.15 Å. There are sixteen inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.28 Å) and one longer (1.32 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.27 Å) and one longer (1.34 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the ninth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the tenth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the eleventh C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. In the twelfth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the thirteenth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. In the fourteenth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.34 Å. In the fifteenth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.26–1.32 Å. In the sixteenth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Li and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Li and one C atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Li and one C atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one C atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the seventh O site, O is bonded in a trigonal planar geometry to two Li and one C atom. In the eighth O site, O is bonded to three Li and one C atom to form distorted edge-sharing OLi3C tetrahedra. In the ninth O site, O is bonded in a distorted T-shaped geometry to two Li and one C atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to two Li and one C atom. In the eleventh O site, O is bonded to two Li, one Fe, and one C atom to form distorted edge-sharing OLi2FeC tetrahedra. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one C atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two Li and one C atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Li and one C atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one C atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one C atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one C atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to two Li and one C atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to two Li and one C atom. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one C atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom. In the twenty-third O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the twenty-fifth O site, O is bonded in an L-shaped geometry to one Fe and one C atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one C atom. In the twenty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one C atom. In the twenty-eighth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one C atom. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to two Li and one C atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to two Li and one C atom. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one C atom. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one C atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to two Li, one Fe, and one C atom. In the thirty-fo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnV(P2O7)2 by Materials Project

Li2VMn(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.08 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.12 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.10 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. There are three inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.08 Å. In the second V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.10 Å. In the third V4+ site, V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.12 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.15 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.19 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V4+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2V3BiO8 by Materials Project

Li2V3BiO8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Li–O bond distances ranging from 2.04–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–75°. There are a spread of Li–O bond distances ranging from 2.04–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–75°. There are a spread of Li–O bond distances ranging from 2.01–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–75°. There are a spread of Li–O bond distances ranging from 2.02–2.17 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–73°. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–76°. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–73°. There are a spread of Li–O bond distances ranging from 2.00–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three BiO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 46–76°. There are a spread of Li–O bond distances ranging from 1.99–2.19 Å. There are twelve inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.13 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.93–2.02 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.89–2.04 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.03 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the seventh V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the eighth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.94–2.02 Å. In the ninth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.87–2.02 Å. In the tenth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.14 Å. In the eleventh V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the twelfth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six LiO4 tetrahedra, edges with two BiO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.97–2.08 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.46 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.25–2.45 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.31–2.34 Å. In the fourth Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six VO6 octahedra. There are two shorter (2.31 Å) and four longer (2.33 Å) Bi–O bond lengths. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted corner-sharing OLiV3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted corner-sharing OLiV3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three V+3.67+ atoms to form distorted corner-sharing OLiV3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the thirtieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V+3.67+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(Mo3S4)12 by Materials Project

Ho5(Mo3S4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the second Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.01 Å. In the third Ho site, Ho is bonded in a body-centered cubic geometry to eight S atoms. There are a spread of Ho–S bond distances ranging from 2.69–3.00 Å. There are eighteen inequivalent Mo sites. In the first Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the third Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the fourth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the fifth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the sixth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the seventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the eighth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the ninth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the tenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.59 Å. In the eleventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the twelfth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.58 Å. In the thirteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.56 Å. In the fourteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.59 Å. In the fifteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.57 Å. In the sixteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.60 Å. In the seventeenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.58 Å. In the eighteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.57 Å. There are twenty-four inequivalent S sites. In the first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the third S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixth S site, S is bonded in a 3-coordinate geometry to three Mo atoms. In the seventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eighth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the ninth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the tenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the eleventh S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twelfth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the thirteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the fourteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the fifteenth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the sixteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the seventeenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the eighteenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the nineteenth S site, S is bonded in a 1-coordinate geometry to one Ho and three Mo atoms. In the twentieth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-first S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-second S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-third S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms. In the twenty-fourth S site, S is bonded in a distorted pentagonal planar geometry to one Ho and four Mo atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Si8O21 by Materials Project

Ba5Si8O21 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.67–3.12 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.09 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.13 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.06 Å. In the fifth Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.09 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.89 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.14 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–2.87 Å. In the ninth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.16 Å. In the tenth Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.09 Å. There are sixteen inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.60 Å) and three longer (1.66 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. There are forty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Si4+ atoms. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Si4+ atom.

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 TiFeO3 by Materials Project

FeTiO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Ti–O bond distances ranging from 1.82–2.31 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with seven TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of Ti–O bond distances ranging from 1.82–2.23 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–64°. There are a spread of Ti–O bond distances ranging from 1.80–2.32 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–63°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–62°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–62°. There are a spread of Ti–O bond distances ranging from 1.87–2.16 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Ti–O bond distances ranging from 1.86–2.16 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ti–O bond distances ranging from 1.87–2.13 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Ti–O bond distances ranging from 1.87–2.18 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Ti–O bond distances ranging from 1.87–2.14 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Ti–O bond distances ranging from 1.86–2.15 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 37–64°. There are a spread of Ti–O bond distances ranging from 1.84–2.29 Å. There are sixteen inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Fe–O bond distances ranging from 2.06–2.21 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Fe–O bond distances ranging from 2.04–2.23 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Fe–O bond distances ranging from 2.04–2.21 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Fe–O bond distances ranging from 2.08–2.18 Å. In the fifth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six TiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Fe–O bond distances ranging from 2.04–2.29 Å. In the sixth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–63°. There are a spread of Fe–O bond distances ranging from 2.05–2.25 Å. In the seventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Fe–O bond distances ranging from 2.06–2.26 Å. In the eighth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Fe–O bond distances ranging from 2.08–2.26 Å. In the ninth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the tenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–61°. There are a spread of Fe–O bond distances ranging from 2.08–2.18 Å. In the eleventh Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the twelfth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Fe–O bond distances ranging from 2.06–2.25 Å. In the thirteenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Fe–O bond distances ranging from 2.08–2.27 Å. In the fourteenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with eight TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–65°. There are a spread of Fe–O bond distances ranging from 1.99–2.26 Å. In the fifteenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Fe–O bond distances ranging from 2.07–2.27 Å. In the sixteenth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent FeO6 octahedra, corners with six TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–64°. There are a spread of Fe–O bond distances ranging from 2.09–2.31 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe2+ atoms. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti5Fe11O24 by Materials Project

Ti5Fe11O24 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–63°. There are a spread of Ti–O bond distances ranging from 1.84–2.27 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–61°. There are a spread of Ti–O bond distances ranging from 1.88–2.13 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of Ti–O bond distances ranging from 1.88–2.15 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–65°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. There are eleven inequivalent Fe+2.55+ sites. In the first Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with seven FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Fe–O bond distances ranging from 2.10–2.26 Å. In the second Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Fe–O bond distances ranging from 2.08–2.20 Å. In the third Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with eight FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Fe–O bond distances ranging from 2.06–2.27 Å. In the fourth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–66°. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. In the fifth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with five TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. There are a spread of Fe–O bond distances ranging from 2.05–2.25 Å. In the sixth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Fe–O bond distances ranging from 1.98–2.19 Å. In the seventh Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with nine FeO6 octahedra, edges with three TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Fe–O bond distances ranging from 1.94–2.21 Å. In the eighth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–62°. There are a spread of Fe–O bond distances ranging from 1.96–2.19 Å. In the ninth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three FeO6 octahedra, corners with six TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–64°. There are a spread of Fe–O bond distances ranging from 1.97–2.22 Å. In the tenth Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four FeO6 octahedra, corners with five TiO6 octahedra, edges with three FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Fe–O bond distances ranging from 2.04–2.24 Å. In the eleventh Fe+2.55+ site, Fe+2.55+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three TiO6 octahedra, corners with six FeO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Fe–O bond distances ranging from 2.01–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+ and three Fe+2.55+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.55+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.55+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the eighth O2- site, O2- is bonded to two Ti4+ and two Fe+2.55+ atoms to form a mixture of distorted edge and corner-sharing OTi2Fe2 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the tenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form distorted OTiFe3 trigonal pyramids that share corners with two OTiFe3 trigonal pyramids and an edgeedge with one OTi2Fe2 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.55+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the fourteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the seventeenth O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Fe+2.55+ atoms. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms. In the twenty-first O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Fe+2.55+ atoms. In the twenty-third O2- site, O2- is bonded to one Ti4+ and three Fe+2.55+ atoms to form a mixture of distorted edge and corner-sharing OTiFe3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Ti4+ and three Fe+2.55+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Nb4ZnO12 by Materials Project

Li2Nb4ZnO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.29 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 2.07–2.35 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.41 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.33 Å. There are twelve inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.87–2.28 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Nb–O bond distances ranging from 1.87–2.19 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Nb–O bond distances ranging from 1.86–2.23 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Nb–O bond distances ranging from 1.86–2.27 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–42°. There are a spread of Nb–O bond distances ranging from 1.88–2.22 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of Nb–O bond distances ranging from 1.86–2.19 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the eleventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of Nb–O bond distances ranging from 1.89–2.20 Å. In the twelfth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–42°. There are a spread of Nb–O bond distances ranging from 1.86–2.28 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.41 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.04–2.37 Å. In the third Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.03–2.39 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Nb5+ and one Zn2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Nb5+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Nb5+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+ and two Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+ and two Nb5+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Nb5+ and one Zn2+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Nb5+ and one Zn2+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Nb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Nb5+, and one Zn2+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to two Nb5+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗