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DOE OSTI2020

Materials Data on MgMn2O4 by Materials Project

MgMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Mg–O bond distances ranging from 1.99–2.02 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mg–O bond distances ranging from 2.02–2.05 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.11 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.07 Å) and two longer (2.11 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.14 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.11 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. There are twelve inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MgO4 tetrahedra, corners with three MnO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.13 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mn–O bond distances ranging from 2.01–2.09 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.06 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Mn–O bond distances ranging from 1.99–2.05 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are two shorter (2.02 Å) and two longer (2.05 Å) Mn–O bond lengths. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.02–2.06 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.07 Å. In the tenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Mn–O bond distances ranging from 2.01–2.10 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.08 Å. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are three shorter (2.05 Å) and one longer (2.07 Å) Mn–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with two equivalent OMgMn3 tetrahedra, corners with seven OMn4 trigonal pyramids, and edges with two OMg2Mn2 trigonal pyramids. In the second O2- site, O2- is bonded to two Mg2+ and two equivalent Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mn3+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form distorted OMg2Mn2 trigonal pyramids that share corners with five OMg2Mn2 trigonal pyramids and edges with three OMgMn3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with nine OMg2Mn2 trigonal pyramids and edges with two OMgMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent OMg2Mn2 trigonal pyramids and edges with three OMgMn3 trigonal pyramids. In the eighth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent OMgMn3 tetrahedra, corners with eight OMn4 trigonal pyramids, and edges with two equivalent OMgMn3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMgMn3 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded to two Mg2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Mn2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Mn3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mn3+ atoms. In the twenty-second O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 trigonal pyramids that share corners with two equivalent OMgMn3 tetrahedra, corners with three OMg2Mn2 trigonal pyramids, edges with two equivalent OMgMn3 tetrahedra, and an edgeedge with one OMgMn3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 tetrahedra that share a cornercorner with one OMgMn3 tetrahedra, corners with four OMn4 trigonal pyramids, an edgeedge with one OMgMn3 tetrahedra, and edges with two OMn4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Mn3+ atoms to form distorted OMgMn3 trigonal pyramids that share corners with two equivalent OMg2Mn2 trigonal pyramids, edges with two equivalent OMgMn3 tetrahedra, and an edgeedge with one OMn4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn2ZnO4 by Materials Project

ZnMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.99–2.11 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.11 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.02–2.08 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mn–O bond distances ranging from 2.00–2.05 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are two shorter (2.02 Å) and two longer (2.03 Å) Mn–O bond lengths. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Mn–O bond distances ranging from 2.02–2.04 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three MnO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.07 Å. In the tenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six MnO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mn–O bond distances ranging from 2.02–2.08 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent MnO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.10 Å. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mn–O bond distances ranging from 2.05–2.07 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Zn–O bond distances ranging from 2.00–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three MnO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.12–2.14 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Zn–O bond distances ranging from 2.03–2.05 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.17 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent MnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.17 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.20 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.07–2.17 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.08–2.20 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the fifth O2- site, O2- is bonded to two Mn3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OMn2Zn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with three OMn2Zn2 trigonal pyramids and edges with two OMn3Zn trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form distorted OMn3Zn trigonal pyramids that share corners with three OMn4 trigonal pyramids and edges with two equivalent OMn3Zn trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mn3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded to four Mn3+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to three Mn3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OMn3Zn trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCr2O4 by Materials Project

MgCr2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Mg–O bond distances ranging from 1.97–2.05 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three CrO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.13 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Mg–O bond distances ranging from 1.97–2.05 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CrO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CrO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent CrO6 octahedra. There are four shorter (2.09 Å) and two longer (2.11 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CrO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CrO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.13 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CrO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. There are twelve inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three MgO4 tetrahedra, corners with three CrO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CrO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the third Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CrO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. In the fifth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Cr–O bond distances ranging from 1.92–2.08 Å. In the sixth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MgO6 octahedra. There are one shorter (2.02 Å) and five longer (2.03 Å) Cr–O bond lengths. In the eighth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the ninth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CrO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.04 Å. In the tenth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There is two shorter (1.91 Å) and two longer (1.99 Å) Cr–O bond length. In the eleventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CrO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the twelfth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Cr–O bond distances ranging from 1.92–2.08 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cr2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Cr3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cr2 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Mg2+ and three Cr3+ atoms to form distorted OMgCr3 trigonal pyramids that share corners with six OMg2Cr2 trigonal pyramids and an edgeedge with one OMgCr3 trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cr2 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the twelfth O2- site, O2- is bonded to two Mg2+ and two Cr3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Cr2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Cr3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded to two Mg2+ and two equivalent Cr3+ atoms to form distorted corner-sharing OMg2Cr2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms. In the twenty-second O2- site, O2- is bonded to four Cr3+ atoms to form distorted OCr4 trigonal pyramids that share corners with six OMg2Cr2 trigonal pyramids and edges with two equivalent OMgCr3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Cr3+ atoms to form distorted OMgCr3 trigonal pyramids that share corners with six OMg2Cr2 trigonal pyramids and edges with two OCr4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgV2O4 by Materials Project

MgV2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. All Mg–O bond lengths are 2.00 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three VO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.11 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Mg–O bond distances ranging from 1.99–2.02 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four VO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five VO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.11 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra, edges with two MgO6 octahedra, and edges with four VO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.13 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five VO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five VO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.13 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO4 tetrahedra, edges with two MgO6 octahedra, and edges with four VO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.12 Å. There are twelve inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three MgO4 tetrahedra, corners with three VO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.10 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent VO4 tetrahedra, edges with two MgO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.11 Å. In the third V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MgO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There is three shorter (1.95 Å) and one longer (1.97 Å) V–O bond length. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four VO4 tetrahedra, edges with three MgO6 octahedra, and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the fifth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is one shorter (1.93 Å) and three longer (1.97 Å) V–O bond length. In the sixth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MgO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of V–O bond distances ranging from 1.94–1.98 Å. In the seventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four MgO6 octahedra. There are a spread of V–O bond distances ranging from 2.04–2.08 Å. In the eighth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MgO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of V–O bond distances ranging from 1.93–2.00 Å. In the ninth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five VO4 tetrahedra, edges with three MgO6 octahedra, and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the tenth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six MgO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of V–O bond distances ranging from 1.94–1.99 Å. In the eleventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent VO4 tetrahedra, edges with two MgO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the twelfth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. There is one shorter (1.94 Å) and three longer (1.97 Å) V–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the second O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form distorted corner-sharing OMg2V2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the fourth O2- site, O2- is bonded to four V3+ atoms to form distorted OV4 trigonal pyramids that share corners with four OMg2V2 trigonal pyramids and edges with three OMgV3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the sixth O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form distorted OMgV3 trigonal pyramids that share corners with four OMg2V2 trigonal pyramids and edges with three OMgV3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the eighth O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form distorted OMgV3 trigonal pyramids that share corners with three equivalent OMg2V2 trigonal pyramids and edges with three OV4 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two V3+ atoms. In the nineteenth O2- site, O2- is bonded to two Mg2+ and two equivalent V3+ atoms to form distorted corner-sharing OMg2V2 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four V3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form distorted corner-sharing OMgV3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SnO2)2 by Materials Project

Mg(SnO2)2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Mg–O bond distances ranging from 2.03–2.74 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.22 Å. In the third Mg2+ site, Mg2+ is bonded in a distorted trigonal non-coplanar geometry to four O2- atoms. There are a spread of Mg–O bond distances ranging from 1.99–2.80 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three SnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.30 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.24 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.26–2.32 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three SnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.35 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.22–2.32 Å. There are twelve inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.20 Å. In the second Sn3+ site, Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share edges with two MgO6 octahedra and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.32–2.70 Å. In the third Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Sn–O bond distances ranging from 2.19–2.71 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three SnO4 tetrahedra, edges with three MgO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.21 Å. In the fifth Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.11–2.79 Å. In the sixth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–66°. There are a spread of Sn–O bond distances ranging from 2.21–2.67 Å. In the seventh Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.16 Å. In the eighth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Sn–O bond distances ranging from 2.20–2.59 Å. In the ninth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MgO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.16 Å. In the tenth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Sn–O bond distances ranging from 2.20–2.55 Å. In the eleventh Sn3+ site, Sn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.32–2.73 Å. In the twelfth Sn3+ site, Sn3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.12 Å) and one longer (2.19 Å) Sn–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Sn2 trigonal pyramids. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two equivalent Sn3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded to four Sn3+ atoms to form distorted corner-sharing OSn4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Sn3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the seventh O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form distorted corner-sharing OMgSn3 tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Sn3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing OMg2Sn2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form OMgSn3 tetrahedra that share corners with eight OMgSn3 tetrahedra and edges with two equivalent OMg2Sn2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing OMg2Sn2 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form a mixture of distorted corner and edge-sharing OMgSn3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form OMgSn3 tetrahedra that share corners with twelve OMgSn3 tetrahedra and edges with three OMg2Sn2 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form a mixture of corner and edge-sharing OMgSn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing OMg2Sn2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of corner and edge-sharing OMg2Sn2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Sn3+ atoms. In the twentieth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form a mixture of distorted corner and edge-sharing OMgSn3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form OMgSn3 tetrahedra that share corners with eight OMgSn3 tetrahedra and edges with two equivalent OMg2Sn2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sn3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form distorted corner-sharing OMgSn3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCr2O4 by Materials Project

ZnCr2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three CrO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. In the third Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CrO4 tetrahedra, edges with three CrO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. In the fifth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Cr–O bond distances ranging from 1.93–2.06 Å. In the sixth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four ZnO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the eighth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the ninth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CrO4 tetrahedra, edges with three CrO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the tenth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CrO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the twelfth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Cr–O bond distances ranging from 1.93–2.07 Å. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Zn–O bond distances ranging from 1.98–2.06 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three CrO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.16 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Zn–O bond distances ranging from 1.99–2.05 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CrO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.19 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.17 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CrO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.18 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CrO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Cr3+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cr3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Cr3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V2ZnO4 by Materials Project

ZnV2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three VO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.11 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.09 Å. In the third V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six VO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of V–O bond distances ranging from 1.94–1.97 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four VO4 tetrahedra, edges with three VO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of V–O bond distances ranging from 2.03–2.08 Å. In the fifth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of V–O bond distances ranging from 1.94–1.99 Å. In the sixth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six VO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of V–O bond distances ranging from 1.93–1.97 Å. In the seventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO4 tetrahedra, edges with two equivalent VO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of V–O bond distances ranging from 2.05–2.08 Å. In the eighth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six VO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of V–O bond distances ranging from 1.93–2.00 Å. In the ninth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five VO4 tetrahedra, edges with three VO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the tenth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six VO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of V–O bond distances ranging from 1.94–2.00 Å. In the eleventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent VO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.10 Å. In the twelfth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There is three shorter (1.96 Å) and one longer (2.00 Å) V–O bond length. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Zn–O bond distances ranging from 1.99–2.03 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three VO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Zn–O bond distances ranging from 1.99–2.07 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four VO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.18 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six VO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.20 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six VO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.22 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five VO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.18 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six VO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four VO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.21 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent V3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V3+ atoms. In the fifth O2- site, O2- is bonded to two V3+ and two Zn2+ atoms to form distorted OV2Zn2 trigonal pyramids that share corners with two OV2Zn2 trigonal pyramids and edges with two OV3Zn trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded to three V3+ and one Zn2+ atom to form a mixture of distorted edge and corner-sharing OV3Zn trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two V3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two V3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two V3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent V3+ and two Zn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four V3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SbO2)2 by Materials Project

MgSb2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.49 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.05–2.30 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form corner-sharing MgO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 42°. There are a spread of Mg–O bond distances ranging from 1.97–2.21 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share a cornercorner with one SbO4 tetrahedra, corners with two equivalent MgO4 trigonal pyramids, and an edgeedge with one MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.57 Å. In the fifth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with two equivalent SbO4 tetrahedra, edges with two MgO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Mg–O bond distances ranging from 2.07–2.22 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent SbO4 tetrahedra, an edgeedge with one MgO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.22 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with two equivalent SbO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and an edgeedge with one SbO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with two equivalent SbO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.00–2.37 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.82 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.06 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 tetrahedra that share corners with four MgO6 octahedra, corners with four equivalent SbO6 octahedra, and corners with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 18–66°. There are a spread of Sb–O bond distances ranging from 1.97–2.64 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.81 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.98 Å) and one longer (2.02 Å) Sb–O bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.66 Å. In the seventh Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one MgO5 square pyramid, corners with two equivalent SbO4 tetrahedra, edges with two MgO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one MgO5 square pyramid. There are a spread of Sb–O bond distances ranging from 2.05–2.65 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.03 Å) and one longer (2.08 Å) Sb–O bond lengths. In the ninth Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.08–2.34 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.81 Å. In the eleventh Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with two equivalent SbO4 trigonal pyramids and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 2.02–2.56 Å. In the twelfth Sb3+ site, Sb3+ is bonded to four O2- atoms to form SbO4 trigonal pyramids that share corners with two equivalent SbO5 square pyramids and corners with two equivalent MgO5 trigonal bipyramids. There are two shorter (2.01 Å) and two longer (2.15 Å) Sb–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mg2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+ and three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mg2+ and three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Sb3+ atoms. In the tenth O2- site, O2- is bonded to two Mg2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sb2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and three Sb3+ atoms. In the seventeenth O2- site, O2- is bonded to two Mg2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sb2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Mg2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Mg2+ and two equivalent Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mg2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SnO2)2 by Materials Project

Ca(SnO2)2 is beta indium sulfide-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Ca–O bond distances ranging from 2.26–2.56 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra and edges with four equivalent SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.41 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Ca–O bond distances ranging from 2.25–2.52 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with three SnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.41 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with five SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.43 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.41–2.47 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, a cornercorner with one SnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.40 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three equivalent SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.47 Å. There are twelve inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with three CaO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with two equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.19 Å. In the second Sn3+ site, Sn3+ is bonded in a 6-coordinate geometry to three O2- atoms. There are two shorter (2.24 Å) and one longer (2.32 Å) Sn–O bond lengths. In the third Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Sn–O bond distances ranging from 2.14–2.80 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with three SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three CaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.22 Å. In the fifth Sn3+ site, Sn3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.32 Å) Sn–O bond lengths. In the sixth Sn3+ site, Sn3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.13 Å) and one longer (2.59 Å) Sn–O bond lengths. In the seventh Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with five SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the eighth Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–74°. There are a spread of Sn–O bond distances ranging from 2.15–2.74 Å. In the ninth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one CaO4 tetrahedra, a cornercorner with one SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three CaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.19 Å. In the tenth Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–75°. There are a spread of Sn–O bond distances ranging from 2.15–2.76 Å. In the eleventh Sn3+ site, Sn3+ is bonded in a 6-coordinate geometry to three O2- atoms. There are two shorter (2.24 Å) and one longer (2.28 Å) Sn–O bond lengths. In the twelfth Sn3+ site, Sn3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.34 Å) Sn–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two equivalent Sn3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sn3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sn3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Sn3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Sn3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sn3+ atoms. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form distorted OCaSn3 trigonal pyramids that share corners with three OCaSn3 tetrahedra and edges with two equivalent OCa2Sn2 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form distorted OCa2Sn2 tetrahedra that share corners with two OCaSn3 tetrahedra, a cornercorner with one OCaSn3 trigonal pyramid, an edgeedge with one OCa2Sn2 tetrahedra, and an edgeedge with one OCaSn3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Sn3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Sn3+ atoms. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form distorted corner-sharing OCaSn3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form distorted OCaSn3 tetrahedra that share corners with seven OCaSn3 tetrahedra and edges with two equivalent OCa2Sn2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the eighteenth O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sn2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two equivalent Sn3+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the twenty-first O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form distorted OCaSn3 tetrahedra that share corners with five OCaSn3 tetrahedra and edges with two equivalent OCa2Sn2 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sn3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sn3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CoO2)2 by Materials Project

CaCo2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–74°. There are a spread of Ca–O bond distances ranging from 2.14–2.28 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three CoO4 tetrahedra, and edges with six CoO6 octahedra. There are four shorter (2.24 Å) and two longer (2.25 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Ca–O bond distances ranging from 2.14–2.25 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.22–2.29 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six CoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.30 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six CoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.31 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five CoO6 octahedra. All Ca–O bond lengths are 2.25 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six CoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CoO6 octahedra. There are four shorter (2.23 Å) and two longer (2.30 Å) Ca–O bond lengths. There are twelve inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CaO4 tetrahedra, corners with three CoO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.05 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.84–2.02 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of Co–O bond distances ranging from 1.85–2.04 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.09 Å. In the fifth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Co–O bond distances ranging from 1.94–2.39 Å. In the sixth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Co–O bond distances ranging from 1.85–1.98 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.06 Å. In the eighth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Co–O bond distances ranging from 1.86–2.03 Å. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–2.13 Å. In the tenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Co–O bond distances ranging from 1.86–2.05 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.85–2.00 Å. In the twelfth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Co–O bond distances ranging from 1.94–2.41 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Co3+ atoms to form distorted OCa2Co2 trigonal pyramids that share a cornercorner with one OCa2Co2 tetrahedra, corners with eleven OCo4 trigonal pyramids, and edges with three OCa2Co2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Co3+ atoms to form distorted OCa2Co2 trigonal pyramids that share a cornercorner with one OCaCo3 tetrahedra, corners with eleven OCo4 trigonal pyramids, and edges with three OCa2Co2 trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three Co3+ atoms to form distorted OCaCo3 trigonal pyramids that share a cornercorner with one OCa2Co2 tetrahedra, corners with eleven OCo4 trigonal pyramids, and edges with three OCa2Co2 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Co3+ atoms to form a mixture of distorted corner and edge-sharing OCo4 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+ and two Co3+ atoms to form distorted OCa2Co2 trigonal pyramids that share a cornercorner with one OCaCo3 tetrahedra, corners with seven OCaCo3 trigonal pyramids, an edgeedge with one OCaCo3 tetrahedra, and an edgeedge with one OCa2Co2 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Ca2+ and three Co3+ atoms to form a mixture of distorted corner and edge-sharing OCaCo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Co3+ atoms. In the eighth O2- site, O2- is bonded to one Ca2+ and three Co3+ atoms to form a mixture of distorted corner and edge-sharing OCaCo3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Ca2+ and three Co3+ atoms to form distorted OCaCo3 tetrahedra that share corners with eight OCaCo3 trigonal pyramids and edges with two equivalent OCa2Co2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Co3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Co3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Co3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Co3+ atoms. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Co3+ atoms to form distorted OCaCo3 trigonal pyramids that share corners with two equivalent OCaCo3 tetrahedra and corners with seven OCo4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Co3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Co3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Co3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Co3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Co3+ atoms to form distorted corner-sharing OCa2Co2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Co3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Co3+ atoms. In the twenty-second O2- site, O2- is bonded to four Co3+ atoms to form distorted OCo4 trigonal pyramids that share corners with two equivalent OCa2Co2 tetrahedra, corners with six OCaCo3 trigonal pyramids, and edges with two equivalent OCaCo3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Co3+ atoms to form distorted OCaCo3 trigonal pyramids that share corners with two equivalent OCa2Co2 tetrahedra, corners with six OCo4 trigonal pyramids, and edges with two OCo4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(SbO2)2 by Materials Project

Zn(SbO2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are two shorter (1.96 Å) and one longer (2.09 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent SbO5 square pyramids, a cornercorner with one SbO4 trigonal pyramid, and edges with three SbO5 square pyramids. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 trigonal pyramids that share corners with two equivalent SbO5 square pyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.50 Å. In the fourth Zn2+ site, Zn2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–2.13 Å. In the fifth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with two equivalent SbO6 octahedra, corners with two equivalent SbO4 tetrahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Zn–O bond distances ranging from 2.07–2.16 Å. In the sixth Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.08–2.63 Å. In the seventh Zn2+ site, Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with two equivalent SbO4 trigonal pyramids and an edgeedge with one SbO5 square pyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.20 Å. In the eighth Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are one shorter (1.95 Å) and three longer (2.05 Å) Zn–O bond lengths. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one SbO5 square pyramid, a cornercorner with one ZnO5 trigonal bipyramid, a cornercorner with one ZnO4 trigonal pyramid, a cornercorner with one SbO4 trigonal pyramid, edges with two SbO5 square pyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Sb–O bond distances ranging from 2.11–2.59 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 tetrahedra that share corners with four equivalent SbO6 octahedra and corners with two equivalent ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Sb–O bond distances ranging from 1.96–2.63 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.73 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. All Sb–O bond lengths are 1.99 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (1.96 Å) and two longer (2.10 Å) Sb–O bond lengths. In the seventh Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one ZnO5 square pyramid, corners with two equivalent SbO4 tetrahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one ZnO5 square pyramid. There are a spread of Sb–O bond distances ranging from 2.08–2.74 Å. In the eighth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.23 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.32 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.81 Å. In the eleventh Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with two equivalent SbO4 trigonal pyramids, edges with two equivalent SbO5 square pyramids, and edges with two ZnO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 2.04–2.54 Å. In the twelfth Sb3+ site, Sb3+ is bonded to four O2- atoms to form SbO4 trigonal pyramids that share corners with four SbO5 square pyramids and corners with three ZnO5 trigonal bipyramids. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Zn2+ and two Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Sb3+ atoms. In the tenth O2- site, O2- is bonded to two Zn2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OZn2Sb2 tetrahedra. In the eleventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Zn2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two equivalent Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SbO2)2 by Materials Project

CaSb2O4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.58 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, a cornercorner with one SbO4 tetrahedra, and an edgeedge with one SbO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.41–2.95 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with three equivalent SbO5 square pyramids. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one SbO4 tetrahedra, corners with two equivalent CaO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one SbO5 square pyramid. There are a spread of Ca–O bond distances ranging from 2.28–2.70 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SbO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.79 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three equivalent SbO4 tetrahedra, edges with two CaO6 octahedra, and edges with two equivalent SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.21–2.55 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent SbO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share edges with two CaO6 octahedra and edges with two equivalent SbO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.45 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.77 Å. In the second Sb3+ site, Sb3+ is bonded to five O2- atoms to form SbO5 square pyramids that share corners with three equivalent CaO4 tetrahedra and edges with two CaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.00–2.38 Å. In the third Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 tetrahedra that share corners with four equivalent SbO6 octahedra and corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 29–72°. There are a spread of Sb–O bond distances ranging from 1.98–2.39 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.09–2.84 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are one shorter (1.98 Å) and two longer (2.03 Å) Sb–O bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.01 Å) and two longer (2.06 Å) Sb–O bond lengths. In the seventh Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share corners with two equivalent SbO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Sb–O bond distances ranging from 2.05–2.65 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.81 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.78 Å. In the tenth Sb3+ site, Sb3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.02 Å) and one longer (2.05 Å) Sb–O bond lengths. In the eleventh Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.71 Å. In the twelfth Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted SbO4 tetrahedra that share corners with three CaO6 octahedra. The corner-sharing octahedra tilt angles range from 55–68°. There are a spread of Sb–O bond distances ranging from 2.03–2.51 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the tenth O2- site, O2- is bonded to two Ca2+ and two Sb3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Sb2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two equivalent Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two equivalent Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sb3+ atoms. In the twenty-first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two equivalent Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to four Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CoO2)2 by Materials Project

ZnCo2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO4 tetrahedra, corners with three ZnO4 tetrahedra, edges with two equivalent ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.97 Å. In the third Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three CoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.90–1.98 Å. In the fifth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Co–O bond distances ranging from 1.94–2.01 Å. In the sixth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There is two shorter (1.87 Å) and two longer (1.92 Å) Co–O bond length. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.96 Å. In the eighth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Co–O bond distances ranging from 1.87–1.93 Å. In the ninth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three CoO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the tenth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six CoO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. In the eleventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent CoO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.97 Å. In the twelfth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There is three shorter (1.95 Å) and one longer (2.03 Å) Co–O bond length. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are three shorter (1.96 Å) and one longer (2.04 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with three CoO4 tetrahedra, corners with three ZnO4 tetrahedra, and edges with six CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.07 Å. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Zn–O bond distances ranging from 1.96–2.05 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.12 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent CoO6 octahedra. There are four shorter (2.05 Å) and two longer (2.10 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.11 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.09 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six CoO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four CoO6 octahedra. There are four shorter (2.06 Å) and two longer (2.11 Å) Zn–O bond lengths. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Co3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded to three Co3+ and one Zn2+ atom to form distorted OZnCo3 trigonal pyramids that share a cornercorner with one OZn2Co2 tetrahedra and corners with three OCo4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Co3+ and two Zn2+ atoms to form a mixture of distorted edge and corner-sharing OZn2Co2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded to three Co3+ and one Zn2+ atom to form distorted OZnCo3 trigonal pyramids that share corners with five OZnCo3 trigonal pyramids and edges with two equivalent OZn2Co2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded to three Co3+ and one Zn2+ atom to form distorted corner-sharing OZnCo3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded to two equivalent Co3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Co2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded to four Co3+ atoms to form distorted OCo4 trigonal pyramids that share corners with two equivalent OZn2Co2 tetrahedra and a cornercorner with one OZnCo3 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCr2O4 by Materials Project

CaCr2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–72°. There are a spread of Ca–O bond distances ranging from 2.16–2.28 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three CrO4 tetrahedra, and edges with six CrO6 octahedra. There are three shorter (2.25 Å) and three longer (2.31 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Ca–O bond distances ranging from 2.15–2.28 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four CrO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.33 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six CrO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent CrO6 octahedra. There are four shorter (2.27 Å) and two longer (2.32 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six CrO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five CrO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.31 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six CrO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. There are twelve inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three CaO4 tetrahedra, corners with three CrO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.15 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent CrO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.12 Å. In the third Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Cr–O bond distances ranging from 1.90–2.12 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four CrO4 tetrahedra, edges with three CaO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.13 Å. In the fifth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Cr–O bond distances ranging from 1.91–2.37 Å. In the sixth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Cr–O bond distances ranging from 1.89–2.05 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.04–2.10 Å. In the eighth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Cr–O bond distances ranging from 1.90–2.09 Å. In the ninth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five CrO4 tetrahedra, edges with three CaO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.15 Å. In the tenth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Cr–O bond distances ranging from 1.90–2.11 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent CrO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. In the twelfth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There are a spread of Cr–O bond distances ranging from 1.91–2.42 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Cr3+ atoms to form distorted OCa2Cr2 trigonal pyramids that share a cornercorner with one OCa2Cr2 tetrahedra, corners with four OCr4 trigonal pyramids, and edges with three OCa2Cr2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Cr3+ atoms to form distorted OCa2Cr2 trigonal pyramids that share corners with five OCr4 trigonal pyramids and edges with three OCa2Cr2 trigonal pyramids. In the third O2- site, O2- is bonded to one Ca2+ and three Cr3+ atoms to form distorted OCaCr3 trigonal pyramids that share a cornercorner with one OCa2Cr2 tetrahedra, corners with five OCr4 trigonal pyramids, and edges with three OCa2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Cr3+ atoms to form distorted corner-sharing OCr4 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+ and two Cr3+ atoms to form distorted OCa2Cr2 trigonal pyramids that share corners with four OCa2Cr2 trigonal pyramids and edges with two OCaCr3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the ninth O2- site, O2- is bonded to one Ca2+ and three Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCaCr3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Cr3+ atoms to form corner-sharing OCa2Cr2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the twenty-second O2- site, O2- is bonded to four Cr3+ atoms to form distorted corner-sharing OCr4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(NiO2)2 by Materials Project

Mg(NiO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 1.96–2.00 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three MgO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six NiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.06 Å. In the third Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mg–O bond distances ranging from 1.96–2.00 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four NiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.06 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent NiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.07 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.08 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five NiO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six NiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. There are twelve inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three MgO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.06 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.06 Å. In the third Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There is two shorter (1.88 Å) and two longer (1.90 Å) Ni–O bond length. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four NiO4 tetrahedra, edges with three MgO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.02 Å. In the fifth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Ni–O bond distances ranging from 1.89–1.94 Å. In the sixth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Ni–O bond distances ranging from 1.83–1.88 Å. In the seventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.02 Å. In the eighth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There is three shorter (1.91 Å) and one longer (1.93 Å) Ni–O bond length. In the ninth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five NiO4 tetrahedra, edges with three MgO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.10 Å. In the tenth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six MgO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Ni–O bond distances ranging from 1.90–2.02 Å. In the eleventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, edges with two MgO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.91 Å. In the twelfth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There is two shorter (1.96 Å) and two longer (1.98 Å) Ni–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Mg2+ and two Ni3+ atoms to form distorted OMg2Ni2 trigonal pyramids that share a cornercorner with one OMg2Ni2 tetrahedra, corners with five OMgNi3 trigonal pyramids, and an edgeedge with one OMg2Ni2 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Ni3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni3+ atoms. In the fifth O2- site, O2- is bonded to two Mg2+ and two Ni3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ni2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the eighth O2- site, O2- is bonded to one Mg2+ and three Ni3+ atoms to form distorted corner-sharing OMgNi3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ni3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ni3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Ni3+ atoms. In the eighteenth O2- site, O2- is bonded to two Mg2+ and two Ni3+ atoms to form a mixture of distorted corner and edge-sharing OMg2Ni2 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to two Mg2+ and two equivalent Ni3+ atoms to form distorted corner-sharing OMg2Ni2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni3+ atoms. In the twenty-third O2- site, O2- is bonded to one Mg2+ and three Ni3+ atoms to form distorted OMgNi3 trigonal pyramids that share corners with two equivalent OMg2Ni2 tetrahedra, corners with four OMgNi3 trigonal pyramids, and an edgeedge with one OMgNi3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiO2)2 by Materials Project

Ca(NiO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–75°. There are a spread of Ca–O bond distances ranging from 2.15–2.26 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three NiO4 tetrahedra, and edges with six NiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.27 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–72°. There are a spread of Ca–O bond distances ranging from 2.14–2.26 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four NiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.22–2.30 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent NiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.29 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.33 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five NiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five NiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.27 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six NiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.31 Å. There are twelve inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three CaO4 tetrahedra, corners with three NiO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.24 Å. In the second Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.18 Å. In the third Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Ni–O bond distances ranging from 1.87–1.90 Å. In the fourth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four NiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.15 Å. In the fifth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–65°. There are a spread of Ni–O bond distances ranging from 1.90–2.01 Å. In the sixth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Ni–O bond distances ranging from 1.84–1.92 Å. In the seventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six NiO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.92–2.19 Å. In the eighth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Ni–O bond distances ranging from 1.90–2.09 Å. In the ninth Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five NiO4 tetrahedra, edges with three CaO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.90–2.31 Å. In the tenth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with six CaO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–69°. There are a spread of Ni–O bond distances ranging from 1.89–2.08 Å. In the eleventh Ni3+ site, Ni3+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, edges with two CaO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.85–1.94 Å. In the twelfth Ni3+ site, Ni3+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Ni–O bond distances ranging from 1.99–2.21 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ni3+ atoms to form distorted OCa2Ni2 tetrahedra that share corners with two OCa2Ni2 tetrahedra, corners with five OCaNi3 trigonal pyramids, an edgeedge with one OCa2Ni2 tetrahedra, and an edgeedge with one OCa2Ni2 trigonal pyramid. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Ni3+ atoms to form distorted OCa2Ni2 trigonal pyramids that share corners with two equivalent OCa2Ni2 tetrahedra, corners with eight OCaNi3 trigonal pyramids, and edges with two equivalent OCa2Ni2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Ni3+ atoms to form distorted OCa2Ni2 tetrahedra that share a cornercorner with one OCa2Ni2 tetrahedra, corners with five OCa2Ni2 trigonal pyramids, an edgeedge with one OCa2Ni2 tetrahedra, and an edgeedge with one OCaNi3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with five OCa2Ni2 tetrahedra, corners with four OCa2Ni2 trigonal pyramids, and edges with two OCaNi3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the eighth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with four equivalent OCa2Ni2 tetrahedra, corners with three equivalent OCa2Ni2 trigonal pyramids, and edges with two equivalent OCaNi3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form a mixture of distorted edge and corner-sharing OCaNi3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ni3+ atoms. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Ni3+ atoms to form distorted OCaNi3 trigonal pyramids that share corners with two equivalent OCa2Ni2 tetrahedra and corners with two equivalent OCaNi3 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ni3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ni3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Ni3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Ni3+ atoms to form distorted corner-sharing OCa2Ni2 tetrahedra. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Ni3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMn2O4 by Materials Project

CaMn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–72°. There are a spread of Ca–O bond distances ranging from 2.18–2.26 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three CaO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.31 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Ca–O bond distances ranging from 2.19–2.32 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.33 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.31 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.36 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MnO6 octahedra. There are four shorter (2.28 Å) and two longer (2.31 Å) Ca–O bond lengths. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.35 Å. There are twelve inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three CaO4 tetrahedra, corners with three MnO4 tetrahedra, edges with two equivalent CaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.31 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Mn–O bond distances ranging from 2.01–2.18 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MnO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.12 Å. In the fifth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Mn–O bond distances ranging from 2.05–2.12 Å. In the sixth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mn–O bond distances ranging from 1.99–2.11 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MnO4 tetrahedra, edges with two equivalent MnO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.09 Å. In the eighth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Mn–O bond distances ranging from 2.03–2.19 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MnO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.31 Å. In the tenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Mn–O bond distances ranging from 2.02–2.24 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.00 Å. In the twelfth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of Mn–O bond distances ranging from 2.11–2.18 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Mn3+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with two OCa2Mn2 tetrahedra, corners with seven OCaMn3 trigonal pyramids, an edgeedge with one OCa2Mn2 tetrahedra, and an edgeedge with one OCa2Mn2 trigonal pyramid. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Mn3+ atoms to form distorted OCa2Mn2 trigonal pyramids that share corners with two equivalent OCa2Mn2 tetrahedra, corners with seven OCaMn3 trigonal pyramids, and edges with two equivalent OCa2Mn2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mn3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Mn3+ atoms to form distorted OCa2Mn2 tetrahedra that share a cornercorner with one OCa2Mn2 tetrahedra, corners with five OCaMn3 trigonal pyramids, and an edgeedge with one OCa2Mn2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 trigonal pyramids that share corners with five OCa2Mn2 tetrahedra, corners with four OCaMn3 trigonal pyramids, and edges with two OCaMn3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the eighth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 trigonal pyramids that share corners with four equivalent OCa2Mn2 tetrahedra, corners with five OCaMn3 trigonal pyramids, and edges with two equivalent OCaMn3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 trigonal pyramids that share corners with four equivalent OCa2Mn2 tetrahedra and corners with two equivalent OCaMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mn3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Mn3+ atoms to form distorted OCa2Mn2 tetrahedra that share corners with two equivalent OCa2Mn2 tetrahedra and corners with seven OCaMn3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mn3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 trigonal pyramids that share corners with four OCa2Mn2 tetrahedra, corners with two OCaMn3 trigonal pyramids, and edges with two OCaMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Ca2+ and three Mn3+ atoms to form distorted OCaMn3 trigonal pyramids that share corners with three equivalent OCa2Mn2 tetrahedra and edges with two equivalent OCaMn3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CuO2)2 by Materials Project

Ca(CuO2)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with seven CuO6 octahedra. The corner-sharing octahedra tilt angles range from 39–75°. There are three shorter (2.19 Å) and one longer (2.26 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.35 Å. In the third Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 57–72°. There are a spread of Ca–O bond distances ranging from 2.19–2.30 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with two CuO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five CuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.24–2.34 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three CuO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent CuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.32 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CuO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.35 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with four CuO4 tetrahedra, an edgeedge with one CaO6 octahedra, and an edgeedge with one CuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.21–2.38 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CuO4 tetrahedra, edges with two CaO6 octahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.32 Å. There are twelve inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CaO4 tetrahedra, corners with three CuO4 tetrahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.84–2.46 Å. In the second Cu3+ site, Cu3+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with four CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.35 Å. In the third Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CuO6 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Cu–O bond distances ranging from 1.85–1.94 Å. In the fourth Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with two CuO4 tetrahedra, edges with three CaO6 octahedra, and edges with three CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.38 Å. In the fifth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with nine CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Cu–O bond distances ranging from 1.83–2.06 Å. In the sixth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 31–69°. There are a spread of Cu–O bond distances ranging from 1.80–2.10 Å. In the seventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.88–2.28 Å. In the eighth Cu3+ site, Cu3+ is bonded in a trigonal planar geometry to three O2- atoms. All Cu–O bond lengths are 1.86 Å. In the ninth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.83–1.92 Å. In the tenth Cu3+ site, Cu3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.78 Å) and two longer (1.85 Å) Cu–O bond length. In the eleventh Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent CuO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.91–2.04 Å. In the twelfth Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–68°. There are a spread of Cu–O bond distances ranging from 1.89–2.17 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Cu3+ atoms to form distorted OCa2Cu2 tetrahedra that share corners with two OCa2Cu2 tetrahedra, corners with seven OCaCu3 trigonal pyramids, an edgeedge with one OCa2Cu2 tetrahedra, and an edgeedge with one OCa2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to two Ca2+ and two equivalent Cu3+ atoms to form distorted OCa2Cu2 trigonal pyramids that share corners with two equivalent OCa2Cu2 tetrahedra, corners with seven OCaCu3 trigonal pyramids, and edges with two equivalent OCa2Cu2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Cu3+ atoms. In the fifth O2- site, O2- is bonded to two Ca2+ and two Cu3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cu2 tetrahedra. In the sixth O2- site, O2- is bonded to one Ca2+ and three Cu3+ atoms to form distorted OCaCu3 trigonal pyramids that share corners with five OCa2Cu2 tetrahedra, corners with three OCa2Cu2 trigonal pyramids, and edges with two OCaCu3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Cu3+ atoms. In the eighth O2- site, O2- is bonded to one Ca2+ and three Cu3+ atoms to form distorted OCaCu3 trigonal pyramids that share corners with four equivalent OCa2Cu2 tetrahedra, corners with five OCaCu3 trigonal pyramids, and edges with two equivalent OCaCu3 trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Cu3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cu3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two equivalent Cu3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cu3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Ca2+ and three Cu3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cu3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cu3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cu3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Cu3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Cu3+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two equivalent Cu3+ atoms to form OCa2Cu2 tetrahedra that share corners with two equivalent OCa2Cu2 tetrahedra and corners with four equivalent OCaCu3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Cu3+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Cu3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cu3+ atoms. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three Cu3+ atoms to form distorted OCaCu3 trigonal pyramids that share corners with four OCa2Cu2 tetrahedra, corners with two OCaCu3 trigonal pyramids, and an edgeedge with one OCaCu3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two equivalent Cu3+ atoms.

36 MATERIALS SCIENCE↗