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DOE OSTI2020

Materials Data on Pb2O3 by Materials Project

Pb2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Pb–O bond distances ranging from 2.17–2.28 Å. In the second Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.80 Å. In the third Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Pb–O bond distances ranging from 2.19–2.26 Å. In the fourth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.83 Å. In the fifth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–2.89 Å. In the sixth Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–32°. There are a spread of Pb–O bond distances ranging from 2.17–2.28 Å. In the seventh Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of Pb–O bond distances ranging from 2.19–2.26 Å. In the eighth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.88 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Pb3+ atoms. In the second O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Pb3+ atoms. In the fifth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Pb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Pb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLaCO4 by Materials Project

LaKOCO3 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one K2O2 sheet oriented in the (0, 0, 1) direction and one LaCO3 sheet oriented in the (0, 0, 1) direction. In the K2O2 sheet, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.57–2.98 Å. In the second K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.56–2.98 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.56–2.98 Å. In the fourth K1+ site, K1+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing KO5 square pyramids. There are a spread of K–O bond distances ranging from 2.57–2.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the second O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the third O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the fourth O2- site, O2- is bonded to five K1+ atoms to form a mixture of edge and corner-sharing OK5 square pyramids. In the LaCO3 sheet, there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. In the second La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. In the third La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. In the fourth La3+ site, La3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.49 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.26 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the fifth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the sixth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the ninth O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom. In the eleventh O2- site, O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted L-shaped geometry to one La3+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrFe3O8 by Materials Project

Li2CrFe3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.98 Å) and three longer (2.00 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are one shorter (2.01 Å) and three longer (2.02 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 2.01–2.03 Å. There are four inequivalent Cr5+ sites. In the first Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. In the second Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. In the third Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.01 Å) and two longer (2.04 Å) Cr–O bond lengths. In the fourth Cr5+ site, Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.01 Å) and two longer (2.04 Å) Cr–O bond lengths. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.04 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the ninth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.03 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.05 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.04 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the third O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with ten OLiFe3 trigonal pyramids, an edgeedge with one OLiCrFe2 tetrahedra, and edges with two OLiCrFe2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with ten OLiCrFe2 trigonal pyramids and edges with three OLiFe3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with ten OLiFe3 trigonal pyramids, an edgeedge with one OLiCrFe2 tetrahedra, and edges with two OLiCrFe2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share a cornercorner with one OLiCrFe2 tetrahedra, corners with nine OLiFe3 trigonal pyramids, and edges with three OLiFe3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share a cornercorner with one OLiCrFe2 tetrahedra, corners with nine OLiCrFe2 trigonal pyramids, and edges with three OLiFe3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share a cornercorner with one OLiCrFe2 tetrahedra, corners with nine OLiCrFe2 trigonal pyramids, and edges with three OLiFe3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with eleven OLiFe3 trigonal pyramids and edges with two OLiCrFe2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form distorted OLiFe3 trigonal pyramids that share corners with ten OLiFe3 trigonal pyramids and edges with three OLiCrFe2 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiCrFe2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share a cornercorner with one OLiCrFe2 tetrahedra, corners with nine OLiCrFe2 trigonal pyramids, and edges with three OLiFe3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with eleven OLiCrFe2 trigonal pyramids and edges with two OLiFe3 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+, one Cr5+, and two Fe3+ atoms to form distorted OLiCrFe2 trigonal pyramids that share corners with eleven OLiFe3 trigonal pyramids and edges with two OLiCrFe2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr5+, and two Fe3+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Cr5+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMn8O16 by Materials Project

CaMn8O16 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.69 Å. There are eight inequivalent Mn+3.75+ sites. In the first Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.89–2.08 Å. In the second Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.91–2.00 Å. In the third Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the fourth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the fifth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.90–1.97 Å. In the sixth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.12 Å. In the seventh Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Mn–O bond distances ranging from 1.92–1.96 Å. In the eighth Mn+3.75+ site, Mn+3.75+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Mn+3.75+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.75+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mn+3.75+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.75+ atoms. In the ninth O2- site, O2- is bonded to one Ca2+ and three Mn+3.75+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.75+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.75+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.75+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Mn+3.75+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.75+ atoms. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.75+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Ca2+ and three Mn+3.75+ atoms to form a mixture of distorted corner and edge-sharing OCaMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(Mo3Se4)2 by Materials Project

Mg(Mo3Se4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.58–3.36 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Mg–Se bond distances ranging from 2.58–3.37 Å. There are twelve inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.72 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.72 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.70 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.74 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.73 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In the seventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.73 Å. In the eighth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In the ninth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.72 Å. In the tenth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.73 Å. In the eleventh Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.73 Å. In the twelfth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form a mixture of edge and corner-sharing MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.71 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the fourth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the ninth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the tenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the eleventh Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the twelfth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 1-coordinate geometry to one Mg2+ and three Mo+2.33+ atoms. In the fourteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one Mg2+ and four Mo+2.33+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaU2Cl6 by Materials Project

NaU2Cl6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of Na–Cl bond distances ranging from 2.85–2.93 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Cl atoms. There are a spread of Na–Cl bond distances ranging from 2.87–2.92 Å. There are four inequivalent U sites. In the first U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.89–3.06 Å. In the second U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.88–3.09 Å. In the third U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.89–3.06 Å. In the fourth U site, U is bonded in a 9-coordinate geometry to nine Cl atoms. There are a spread of U–Cl bond distances ranging from 2.91–3.07 Å. There are twelve inequivalent Cl sites. In the first Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the second Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the third Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the fourth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of distorted edge and corner-sharing ClNaU3 tetrahedra. In the fifth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the sixth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the seventh Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the eighth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of distorted edge and corner-sharing ClNaU3 tetrahedra. In the ninth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the tenth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the eleventh Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra. In the twelfth Cl site, Cl is bonded to one Na and three U atoms to form a mixture of edge and corner-sharing ClNaU3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgSbO3 by Materials Project

AgSbO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.50 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.53 Å. In the third Ag1+ site, Ag1+ is bonded in a single-bond geometry to one O2- atom. The Ag–O bond length is 2.28 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.45–2.97 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.62 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.91 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.37–2.48 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.39–2.78 Å. In the ninth Ag1+ site, Ag1+ is bonded in a distorted single-bond geometry to one O2- atom. The Ag–O bond length is 2.21 Å. In the tenth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–2.47 Å. In the eleventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–2.49 Å. In the twelfth Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.51–2.72 Å. There are twelve inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sb–O bond distances ranging from 1.97–2.07 Å. In the sixth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. In the seventh Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sb–O bond distances ranging from 1.96–2.08 Å. In the eighth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Sb–O bond distances ranging from 1.97–2.05 Å. In the ninth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. In the tenth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sb–O bond distances ranging from 1.99–2.05 Å. In the eleventh Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sb–O bond distances ranging from 1.96–2.05 Å. In the twelfth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Sb–O bond distances ranging from 1.99–2.06 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted water-like geometry to two Ag1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ag1+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the fifteenth O2- site, O2- is bonded to two Ag1+ and two Sb5+ atoms to form distorted corner-sharing OAg2Sb2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the twenty-third O2- site, O2- is bonded in a water-like geometry to two Sb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Sb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and two Sb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+ and two Sb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the twenty-ninth O2- site, O2- is bonded to two Ag1+ and two Sb5+ atoms to form distorted corner-sharing OAg2Sb2 tetrahedra. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two Sb5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+ and two Sb5+ atoms. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Sb5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ag1+ and two Sb5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi34Ir3Br37 by Materials Project

Bi34Ir3Br37 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one bismuth molecule and one Ir3Bi33Br37 sheet oriented in the (0, 0, 1) direction. In the Ir3Bi33Br37 sheet, there are three inequivalent Ir sites. In the first Ir site, Ir is bonded in an octahedral geometry to six Bi atoms. There are five shorter (2.72 Å) and one longer (2.73 Å) Ir–Bi bond lengths. In the second Ir site, Ir is bonded in an octahedral geometry to six Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.70–2.73 Å. In the third Ir site, Ir is bonded in an octahedral geometry to six Bi atoms. There are a spread of Ir–Bi bond distances ranging from 2.71–2.73 Å. There are thirty-three inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Bi bond length is 3.11 Å. The Bi–Br bond length is 3.20 Å. In the second Bi site, Bi is bonded in a distorted single-bond geometry to one Br atom. The Bi–Br bond length is 3.14 Å. In the third Bi site, Bi is bonded in a 4-coordinate geometry to one Bi atom. The Bi–Bi bond length is 3.19 Å. In the fourth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.07 Å. In the fifth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.03 Å. In the sixth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.10–3.19 Å. In the seventh Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Bi bond length is 3.19 Å. The Bi–Br bond length is 3.31 Å. In the eighth Bi site, Bi is bonded in a distorted single-bond geometry to three Bi and one Br atom. There are two shorter (3.03 Å) and one longer (3.11 Å) Bi–Bi bond lengths. The Bi–Br bond length is 3.28 Å. In the ninth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.02 Å. In the tenth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.04 Å. In the eleventh Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.94–3.06 Å. In the twelfth Bi site, Bi is bonded in a distorted rectangular see-saw-like geometry to three Bi and one Br atom. Both Bi–Bi bond lengths are 3.03 Å. The Bi–Br bond length is 3.47 Å. In the thirteenth Bi site, Bi is bonded in a 2-coordinate geometry to one Bi atom. In the fourteenth Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. The Bi–Bi bond length is 3.03 Å. In the fifteenth Bi site, Bi is bonded in a 4-coordinate geometry to four Bi atoms. The Bi–Bi bond length is 3.30 Å. In the sixteenth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.01 Å. In the seventeenth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.97–3.02 Å. In the eighteenth Bi site, Bi is bonded to one Ir and five Br atoms to form distorted BiIrBr5 pentagonal pyramids that share a cornercorner with one BiIrBr4 square pyramid, edges with two BiIrBr4 square pyramids, a faceface with one BiIrBr5 pentagonal pyramid, and a faceface with one BiIrBr4 square pyramid. There are a spread of Bi–Br bond distances ranging from 2.96–3.28 Å. In the nineteenth Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Br bond length is 3.06 Å. In the twentieth Bi site, Bi is bonded to one Ir and four Br atoms to form BiIrBr4 square pyramids that share a cornercorner with one BiIrBr5 pentagonal pyramid, an edgeedge with one BiIrBr5 pentagonal pyramid, and edges with three BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.97–3.09 Å. In the twenty-first Bi site, Bi is bonded to one Ir and five Br atoms to form distorted BiIrBr5 pentagonal pyramids that share a cornercorner with one BiIrBr4 square pyramid, edges with three BiIrBr4 square pyramids, and a faceface with one BiIrBr5 pentagonal pyramid. There are a spread of Bi–Br bond distances ranging from 3.05–3.40 Å. In the twenty-second Bi site, Bi is bonded to one Ir and four Br atoms to form BiIrBr4 square pyramids that share a cornercorner with one BiIrBr5 pentagonal pyramid, an edgeedge with one BiIrBr5 pentagonal pyramid, and edges with three BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.98–3.11 Å. In the twenty-third Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.98–3.05 Å. In the twenty-fourth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are two shorter (2.99 Å) and two longer (3.01 Å) Bi–Br bond lengths. In the twenty-fifth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.02 Å. In the twenty-sixth Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. The Bi–Bi bond length is 3.02 Å. In the twenty-seventh Bi site, Bi is bonded in a 3-coordinate geometry to three Bi atoms. In the twenty-eighth Bi site, Bi is bonded to one Ir and four Br atoms to form BiIrBr4 square pyramids that share a cornercorner with one BiIrBr4 square pyramid, edges with two BiIrBr5 pentagonal pyramids, and edges with two BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.10 Å. In the twenty-ninth Bi site, Bi is bonded to one Ir and four Br atoms to form distorted BiIrBr4 square pyramids that share a cornercorner with one BiIrBr4 square pyramid, an edgeedge with one BiIrBr5 pentagonal pyramid, edges with two BiIrBr4 square pyramids, and a faceface with one BiIrBr5 pentagonal pyramid. There are a spread of Bi–Br bond distances ranging from 2.97–3.15 Å. In the thirtieth Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.96–3.02 Å. In the thirty-first Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Br bond length is 2.91 Å. In the thirty-second Bi site, Bi is bonded to one Ir and four Br atoms to form a mixture of edge and corner-sharing BiIrBr4 square pyramids. There are a spread of Bi–Br bond distances ranging from 2.95–3.09 Å. In the thirty-third Bi site, Bi is bonded in a distorted single-bond geometry to one Bi and one Br atom. The Bi–Br bond length is 3.21 Å. There are thirty-seven inequivalent Br sites. In the first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the second Br site, Br is bonded in a 3-coordinate geometry to three Bi atoms. In the third Br site, Br is bonded in a 3-coordinate geometry to two Bi atoms. In the fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fifth Br site, Br is bonded in a distorted single-bond geometry to two Bi atoms. In the sixth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the seventh Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eighth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the ninth Br site, Br is bonded in a distorted L-shaped geometry to three Bi atoms. In the tenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eleventh Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the twelfth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fourteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the fifteenth Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms. In the sixteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the seventeenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the eighteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the nineteenth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twentieth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-second Br site, Br is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the twenty-third Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-fifth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-sixth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-seventh Br site, Br is bonded in a distorted L-shaped geometry to two Bi atoms. In the twenty-eighth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the twenty-ninth Br site, Br is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirtieth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-first Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-second Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-third Br site, Br is bonded in a distorted trigonal non-coplanar geometry to three Bi atoms. In the thirty-fourth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-fifth Br site, Br is bonded in an L-shaped geometry to two Bi atoms. In the thirty-sixth Br site, Br is bonded in a trigonal non-coplanar geometry to three Bi atoms. In the thirty-seventh Br site, Br is bonded in a distorted trigonal planar geometry to three Bi atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USe2 by Materials Project

USe2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent U4+ sites. In the first U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.13 Å. In the second U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.13 Å. In the third U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.12 Å. In the fourth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.87–3.12 Å. In the fifth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–2.95 Å. In the sixth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.12 Å. In the seventh U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.12 Å. In the eighth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.12 Å. In the ninth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.12 Å. In the tenth U4+ site, U4+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.89–2.95 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the fifth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the sixth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the seventh Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the eighth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the ninth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing SeU4 tetrahedra. In the tenth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing SeU4 tetrahedra. In the eleventh Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the twelfth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the thirteenth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the fourteenth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of distorted edge and corner-sharing SeU4 trigonal pyramids. In the fifteenth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing SeU4 tetrahedra. In the sixteenth Se2- site, Se2- is bonded to four U4+ atoms to form a mixture of edge and corner-sharing SeU4 tetrahedra. In the seventeenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four U4+ atoms. In the nineteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four U4+ atoms. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3Sc4O12 by Materials Project

Hf3Sc4O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.55 Å. In the second Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.14 Å. In the third Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.57 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.55 Å. In the fifth Sc3+ site, Sc3+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.14 Å. In the sixth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.60 Å. In the seventh Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.06–2.59 Å. In the eighth Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.21 Å. In the ninth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.59 Å. In the tenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.05–2.59 Å. In the eleventh Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.22 Å. In the twelfth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.55 Å. In the thirteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.65 Å. In the fourteenth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one HfO7 pentagonal bipyramid and an edgeedge with one HfO7 pentagonal bipyramid. There are a spread of Sc–O bond distances ranging from 2.09–2.12 Å. In the fifteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.07–2.59 Å. In the sixteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.63 Å. In the seventeenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.11–2.64 Å. In the eighteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.58 Å. In the nineteenth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.10–2.67 Å. In the twentieth Sc3+ site, Sc3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sc–O bond distances ranging from 2.09–2.55 Å. There are fifteen inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.03–2.12 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.40 Å. In the third Hf4+ site, Hf4+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Hf–O bond distances ranging from 2.03–2.13 Å. In the fourth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.41 Å. In the fifth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.47 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.39 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.51 Å. In the eighth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.42 Å. In the ninth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.46 Å. In the tenth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.04–2.53 Å. In the eleventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.48 Å. In the twelfth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.05–2.54 Å. In the thirteenth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.47 Å. In the fourteenth Hf4+ site, Hf4+ is bonded to seven O2- atoms to form distorted HfO7 pentagonal bipyramids that share a cornercorner with one ScO6 octahedra and an edgeedge with one ScO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Hf–O bond distances ranging from 2.06–2.33 Å. In the fifteenth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Hf–O bond distances ranging from 2.06–2.50 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the second O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with eight OHfSc3 tetrahedra and edges with three OHf3Sc tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Sc3+ and one Hf4+ atom. In the fourth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHfSc3 tetrahedra and edges with three OHf3Sc tetrahedra. In the fifth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with eight OHfSc3 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eighth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHfSc3 tetrahedra and edges with three OHf3Sc tetrahedra. In the ninth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHf3Sc tetrahedra and edges with four OHfSc3 tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sc3+ and two Hf4+ atoms. In the twelfth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the fourteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the fifteenth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with nine OHf2Sc2 tetrahedra and edges with four OHfSc3 tetrahedra. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the seventeenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with nine OHf3Sc tetrahedra and edges with three OHfSc3 tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Sc3+ and two Hf4+ atoms. In the nineteenth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the twenty-first O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the twenty-second O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of distorted corner and edge-sharing OHfSc3 tetrahedra. In the twenty-third O2- site, O2- is bonded to four Sc3+ atoms to form a mixture of corner and edge-sharing OSc4 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with eight OHf3Sc tetrahedra and edges with three OHfSc3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sc3+ and one Hf4+ atom. In the twenty-sixth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with nine OHf3Sc tetrahedra and edges with three OHfSc3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with six OSc4 tetrahedra and edges with three OHf2Sc2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the twenty-ninth O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the thirtieth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirty-first O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf3Sc tetrahedra. In the thirty-second O2- site, O2- is bonded to four Sc3+ atoms to form OSc4 tetrahedra that share corners with six OHf2Sc2 tetrahedra and edges with three OHfSc3 tetrahedra. In the thirty-third O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form distorted OHf2Sc2 tetrahedra that share corners with eight OHf2Sc2 tetrahedra and edges with three OHfSc3 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form distorted OHfSc3 tetrahedra that share corners with six OHf2Sc2 tetrahedra and edges with three OSc4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the thirty-eighth O2- site, O2- is bonded to two Sc3+ and two Hf4+ atoms to form a mixture of distorted corner and edge-sharing OHf2Sc2 tetrahedra. In the thirty-ninth O2- site, O2- is bonded to one Sc3+ and three Hf4+ atoms to form distorted OHf3Sc tetrahedra that share corners with eight OHf2Sc2 tetrahedra and edges with four OHfSc3 tetrahedra. In the fortieth O2- site, O2- is bonded to three Sc3+ and one Hf4+ atom to form a mixture of corner and edge-sharing OHfSc3 tetrahedra. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Sc3+ and two Hf4+ atoms. In the forty-second O2- site, O2- is bonded to two Sc3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb2O3 by Materials Project

Pb2O3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Pb–O bond distances ranging from 2.18–2.30 Å. In the second Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–33°. There are a spread of Pb–O bond distances ranging from 2.19–2.31 Å. In the third Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Pb–O bond distances ranging from 2.20–2.30 Å. In the fourth Pb3+ site, Pb3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Pb–O bond distances ranging from 2.20–2.30 Å. In the fifth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.88 Å. In the sixth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.77 Å. In the seventh Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–2.95 Å. In the eighth Pb3+ site, Pb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.50–2.84 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Pb3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Pb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Pb3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Pb3+ atoms. In the fifth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the ninth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the tenth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of distorted corner and edge-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Pb3+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNiO3 by Materials Project

NiTiO3 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of Ti–O bond distances ranging from 1.86–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Ti–O bond distances ranging from 1.85–2.17 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ti–O bond distances ranging from 1.86–2.19 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.85–2.15 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 NiO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of Ti–O bond distances ranging from 1.85–2.21 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with nine NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.84–2.16 Å. In the eighth 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 NiO6 octahedra, edges with three TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ti–O bond distances ranging from 1.84–2.14 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with four TiO6 octahedra, and edges with three NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Ti–O bond distances ranging from 1.87–2.15 Å. In the tenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.26 Å. There are ten inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with six NiO6 octahedra, an edgeedge with one TiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–67°. There are a spread of Ni–O bond distances ranging from 1.98–2.25 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent NiO6 octahedra, corners with four TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent NiO6 octahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Ni–O bond distances ranging from 1.98–2.24 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent NiO6 octahedra, corners with five TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Ni–O bond distances ranging from 2.03–2.10 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Ni–O bond distances ranging from 2.04–2.17 Å. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ni–O bond distances ranging from 2.05–2.13 Å. In the eighth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the ninth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with five TiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent TiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–63°. There are a spread of Ni–O bond distances ranging from 2.02–2.15 Å. In the tenth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with nine TiO6 octahedra, edges with three NiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–62°. There are a spread of Ni–O bond distances ranging from 2.05–2.16 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Ti4+ and three Ni2+ atoms to form distorted OTiNi3 trigonal pyramids that share corners with two OTi2Ni2 trigonal pyramids and edges with three OTiNi3 trigonal pyramids. In the second O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form distorted OTi2Ni2 trigonal pyramids that share corners with six OTi2Ni2 trigonal pyramids and edges with two OTiNi3 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ti4+ and three Ni2+ atoms. In the sixth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Ti4+ and three Ni2+ atoms to form distorted OTiNi3 trigonal pyramids that share corners with four OTi2Ni2 trigonal pyramids and edges with two equivalent OTiNi3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Ni2+ atoms. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the eleventh O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the fifteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the seventeenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the twenty-first O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the twenty-third O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti4+ and one Ni2+ atom. In the twenty-fifth O2- site, O2- is bonded to two Ti4+ and two Ni2+ atoms to form a mixture of distorted corner and edge-sharing OTi2Ni2 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Ni2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Ni2+ atoms. In the twenty-ninth O2- site, O2- is bonded to three Ti4+ and one Ni2+ atom to form distorted OTi3Ni trigonal pyramids that share corners with three OTi2Ni2 trigonal pyramids and an edgeedge with one OTi3Ni trigonal pyramid. In the thirtieth O2- site, O2- is bonded to three Ti4+ and one Ni2+ atom to form a mixture of distorted corner and edge-sharing OTi3Ni trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe21Ni9O40 by Materials Project

Fe21Ni9O40 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one inequivalent Fe+2.95+ sites. In the first Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. In the second Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the third Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the fourth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the fifth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the sixth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the seventh Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the eighth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are one shorter (2.04 Å) and five longer (2.06 Å) Fe–O bond lengths. In the ninth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the tenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the eleventh Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.07 Å. In the twelfth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the thirteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the fourteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.06 Å. In the fifteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.07 Å. In the sixteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.06 Å. In the seventeenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the eighteenth Fe+2.95+ site, Fe+2.95+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are two shorter (2.04 Å) and two longer (2.05 Å) Fe–O bond lengths. In the nineteenth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO4 tetrahedra, corners with five NiO4 tetrahedra, and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the twentieth Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the twenty-first Fe+2.95+ site, Fe+2.95+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NiO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are nine inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are two shorter (2.00 Å) and two longer (2.01 Å) Ni–O bond lengths. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Ni–O bond distances ranging from 1.99–2.01 Å. In the third Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Ni–O bond distances ranging from 2.00–2.02 Å. In the fourth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Ni–O bond distances ranging from 1.99–2.01 Å. In the fifth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ni–O bond distances ranging from 1.99–2.03 Å. In the sixth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ni–O bond distances ranging from 1.99–2.02 Å. In the seventh Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Ni–O bond distances ranging from 1.99–2.01 Å. In the eighth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Ni–O bond distances ranging from 1.99–2.01 Å. In the ninth Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with twelve FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ni–O bond distances ranging from 1.99–2.02 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the second O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the third O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the fourth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the fifth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the sixth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the ninth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form distorted OFe3Ni trigonal pyramids that share corners with eight OFe3Ni trigonal pyramids and edges with three OFe4 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form distorted OFe3Ni trigonal pyramids that share corners with eight OFe3Ni trigonal pyramids and edges with three OFe4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Fe+2.95+ atoms to form a mixture of distorted edge and corner-sharing OFe4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form distorted OFe3Ni trigonal pyramids that share corners with eight OFe3Ni trigonal pyramids and edges with three OFe4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the eighteenth O2- site, O2- is bonded to four Fe+2.95+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe+2.95+ and one Ni2+ atom. In the twenty-fifth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form a mixture of distorted edge and corner-sharing OFe3Ni trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded to three Fe+2.95+ and one Ni2+ atom to form distorted OFe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe23O25 by Materials Project

Fe23O25 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Fe+2.17+ sites. In the first Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Fe–O bond distances ranging from 2.10–2.33 Å. In the second Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Fe–O bond distances ranging from 2.10–2.33 Å. In the third Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. In the fourth Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–17°. There are a spread of Fe–O bond distances ranging from 2.09–2.24 Å. In the fifth Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 2.01–2.18 Å. In the sixth Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–13°. There are a spread of Fe–O bond distances ranging from 2.14–2.23 Å. In the seventh Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Fe–O bond distances ranging from 2.10–2.39 Å. In the eighth Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Fe–O bond distances ranging from 2.11–2.21 Å. In the ninth Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Fe–O bond distances ranging from 2.11–2.24 Å. In the tenth Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Fe–O bond distances ranging from 2.04–2.20 Å. In the eleventh Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Fe–O bond distances ranging from 2.10–2.23 Å. In the twelfth Fe+2.17+ site, Fe+2.17+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Fe–O bond distances ranging from 2.12–2.25 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.17+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–9°. In the second O2- site, O2- is bonded to six Fe+2.17+ atoms to form OFe6 octahedra that share corners with five OFe6 octahedra, a cornercorner with one OFe5 square pyramid, edges with five OFe6 octahedra, and edges with seven OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to five Fe+2.17+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–9°. In the fourth O2- site, O2- is bonded to five Fe+2.17+ atoms to form OFe5 square pyramids that share corners with two equivalent OFe6 octahedra, corners with seven OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 7–11°. In the fifth O2- site, O2- is bonded to five Fe+2.17+ atoms to form OFe5 square pyramids that share corners with four OFe6 octahedra, corners with five OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 4–10°. In the sixth O2- site, O2- is bonded to six Fe+2.17+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–11°. In the seventh O2- site, O2- is bonded to six Fe+2.17+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 2–7°. In the eighth O2- site, O2- is bonded to six Fe+2.17+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–8°. In the ninth O2- site, O2- is bonded to five Fe+2.17+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 7–9°. In the tenth O2- site, O2- is bonded to six Fe+2.17+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 8–10°. In the eleventh O2- site, O2- is bonded to five Fe+2.17+ atoms to form OFe5 square pyramids that share corners with three OFe6 octahedra, corners with six OFe5 square pyramids, edges with seven OFe6 octahedra, and an edgeedge with one OFe5 square pyramid. The corner-sharing octahedra tilt angles range from 10–13°. In the twelfth O2- site, O2- is bonded to six Fe+2.17+ atoms to form OFe6 octahedra that share corners with three OFe6 octahedra, corners with three OFe5 square pyramids, edges with six OFe6 octahedra, and edges with six OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–7°. In the thirteenth O2- site, O2- is bonded to five Fe+2.17+ atoms to form OFe5 square pyramids that share corners with two OFe6 octahedra, corners with seven OFe5 square pyramids, edges with six OFe6 octahedra, and edges with two OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 6–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2(CoO2)3 by Materials Project

Li2(CoO2)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–51°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–53°. There are a spread of Li–O bond distances ranging from 2.12–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–50°. There are a spread of Li–O bond distances ranging from 2.13–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with nine CoO6 octahedra, edges with three equivalent LiO6 octahedra, edges with three CoO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–51°. There are a spread of Li–O bond distances ranging from 2.12–2.22 Å. There are six inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with nine LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Co–O bond distances ranging from 1.92–1.94 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with nine LiO6 octahedra, edges with six CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Co–O bond distances ranging from 1.93–2.02 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six CoO6 octahedra, and faces with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–46°. There is three shorter (1.91 Å) and three longer (1.92 Å) Co–O bond length. In the fifth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Co–O bond distances ranging from 1.90–1.94 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the second O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the third O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the fourth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids. In the eleventh O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Co3 trigonal bipyramids. In the twelfth O2- site, O2- is bonded to two Li1+ and three Co+3.33+ atoms to form a mixture of edge and corner-sharing OLi2Co3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7O8 by Materials Project

Fe7O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Fe+2.29+ sites. In the first Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Fe–O bond distances ranging from 2.15–2.22 Å. In the second Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Fe–O bond distances ranging from 2.13–2.27 Å. In the third Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Fe–O bond distances ranging from 2.14–2.21 Å. In the fourth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Fe–O bond distances ranging from 2.14–2.22 Å. In the fifth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 2.17–2.20 Å. In the sixth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Fe–O bond distances ranging from 2.17–2.21 Å. In the seventh Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Fe–O bond distances ranging from 2.06–2.16 Å. In the eighth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Fe–O bond distances ranging from 2.08–2.14 Å. In the ninth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Fe–O bond distances ranging from 2.10–2.29 Å. In the tenth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Fe–O bond distances ranging from 2.09–2.30 Å. In the eleventh Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Fe–O bond distances ranging from 2.19–2.32 Å. In the twelfth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Fe–O bond distances ranging from 2.19–2.32 Å. In the thirteenth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are three shorter (2.04 Å) and three longer (2.05 Å) Fe–O bond lengths. In the fourteenth Fe+2.29+ site, Fe+2.29+ is bonded to six O2- atoms to form edge-sharing FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.05 Å) Fe–O bond lengths. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to six Fe+2.29+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra and edges with twelve OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the second O2- site, O2- is bonded to six Fe+2.29+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra and edges with twelve OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to six Fe+2.29+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra and edges with twelve OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to six Fe+2.29+ atoms to form OFe6 octahedra that share corners with six OFe6 octahedra and edges with twelve OFe5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the sixth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the seventh O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the eighth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the ninth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the tenth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the eleventh O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the twelfth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the thirteenth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the fourteenth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the fifteenth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids. In the sixteenth O2- site, O2- is bonded to five Fe+2.29+ atoms to form OFe5 square pyramids that share corners with nine OFe5 square pyramids, edges with four OFe6 octahedra, and edges with four OFe5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Y5O12 by Materials Project

Dy3Y5O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the second Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the third Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 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 two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the fifth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Dy–O bond distances ranging from 2.27–2.35 Å. In the sixth Dy3+ site, Dy3+ is bonded to six O2- atoms to form distorted DyO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 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 2.27–2.35 Å. There are ten inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three DyO6 octahedra, corners with three YO6 octahedra, edges with three DyO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Y–O bond distances ranging from 2.27–2.36 Å. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two DyO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four DyO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with three DyO6 octahedra, corners with three YO6 octahedra, edges with three DyO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are three shorter (2.30 Å) and three longer (2.31 Å) Y–O bond lengths. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share a cornercorner with one DyO6 octahedra, corners with five YO6 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 Y–O bond distances ranging from 2.27–2.36 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, an edgeedge with one DyO6 octahedra, and edges with five YO6 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 tenth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four DyO6 octahedra, edges with two DyO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.30 Å) and four longer (2.31 Å) Y–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the second O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy3Y trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the third O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ODy3Y trigonal pyramids. In the fourth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four OY4 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODyY3 trigonal pyramids and edges with four ODy2Y2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Y2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy3Y trigonal pyramids and edges with four ODy2Y2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form distorted ODyY3 trigonal pyramids that share corners with twelve ODy2Y2 trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Y2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Dy3+ and three Y3+ atoms to form a mixture of distorted corner and edge-sharing ODyY3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form distorted ODy2Y2 trigonal pyramids that share corners with twelve ODy3Y trigonal pyramids and edges with four ODyY3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ODy3Y trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Y3+ atoms to form a mixture of distorted corner and edge-sharing OY4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Dy3+ and two Y3+ atoms to form a mixture of distorted corner and edge-sharing ODy2Y2 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to three Dy3+ and one Y3+ atom to form a mixture of distorted corner and edge-sharing ODy3Y trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9CuO10 by Materials Project

Mg9CuO10 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.10–2.15 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.15 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one CuO6 octahedra, corners with five MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the ninth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four MgO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.14 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent CuO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 2.09–2.22 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth O2- site, O2- is bonded to four Mg2+ and two equivalent Cu2+ atoms to form a mixture of edge and corner-sharing OMg4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg5Cu octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the tenth O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form a mixture of edge and corner-sharing OMg5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

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