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DOE OSTI2020

Materials Data on Li2FeNi3O8 by Materials Project

Li2FeNi3O8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Li–O bond distances ranging from 1.93–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.93–1.96 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Li–O bond distances ranging from 1.94–1.97 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.07 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. There are twelve inequivalent Ni+3.67+ sites. In the first Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 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 second Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–1.91 Å. In the third Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 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 fourth Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.09 Å. In the fifth Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.07 Å. In the sixth Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 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 seventh Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–1.90 Å. In the eighth Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–2.08 Å. In the ninth Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.09 Å. In the tenth Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the eleventh Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.86–1.91 Å. In the twelfth Ni+3.67+ site, Ni+3.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.11 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ni+3.67+ atoms to form distorted OLiNi3 tetrahedra that share a cornercorner with one OLiNi3 tetrahedra, corners with four OLiFeNi2 trigonal pyramids, and an edgeedge with one OLiFeNi2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ni+3.67+ atoms to form distorted OLiNi3 trigonal pyramids that share corners with three OLiNi3 tetrahedra, corners with three OLiFeNi2 trigonal pyramids, and an edgeedge with one OLiFeNi2 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Li1+, one Fe3+, and two Ni+3.67+ atoms to form distorted OLiFeNi2 trigonal pyramids that share corners with two OLiNi3 tetrahedra and corners with two OLiFeNi2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Ni+3.67+ atoms to form distorted OLiFeNi2 trigonal pyramids that share corners with two OLiNi3 tetrahedra, corners with three OLiFeNi2 trigonal pyramids, and an edgeedge with one OLiNi3 trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.67+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Ni+3.67+ atoms to form distorted OLiFeNi2 trigonal pyramids that share a cornercorner with one OLiNi3 tetrahedra, corners with three OLiFeNi2 trigonal pyramids, and an edgeedge with one OLiNi3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ni+3.67+ atoms to form a mixture of distorted corner and edge-sharing OLiNi3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.67+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Ni+3.67+ atoms to form distorted OLiFeNi2 trigonal pyramids that share a cornercorner with one OLiNi3 tetrahedra and corners with two OLiFeNi2 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Ni+3.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Ni+3.67+ atoms to form distorted OLiNi3 tetrahedra that share corners with two OLiNi3 tetrahedra and a cornercorner with one OLiFeNi2 trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Ni+3.67+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Ni+3.67+ atoms to form distorted OLiNi3 tetrahedra that share a cornercorner with one OLiNi3 tetrahedra and corners with two OLiFeNi2 trigonal pyramids. In the thirty-first O2- site, O2- is bonded to one Li1+, one Fe3+, and two Ni+3.67+ atoms to form distorted OLiFeNi2 trigonal pyramids that share corners with two OLiNi3 tetrahedra, corners with three OLiFeNi2 trigonal pyramids, and an edgeedge with one OLiNi3 tetrahed

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(CoO2)2 by Materials Project

MgCo2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Mg–O bond distances ranging from 1.94–2.05 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CoO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.08 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.10 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CoO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.08 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CoO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.08 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CoO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five CoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.06 Å. 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 two equivalent MgO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent CoO4 tetrahedra, edges with two MgO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.98 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with four CoO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.98 Å. In the fifth 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 MgO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.97 Å. In the sixth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Co–O bond distances ranging from 1.85–1.93 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 MgO6 octahedra. There is two shorter (1.93 Å) and four longer (1.96 Å) Co–O bond length. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.98 Å. In the ninth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.85 Å) and two longer (1.94 Å) Co–O bond length. In the tenth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with five CoO4 tetrahedra, edges with three MgO6 octahedra, and edges with three CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.99 Å. In the eleventh Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is two shorter (1.86 Å) and two longer (1.94 Å) Co–O bond length. In the twelfth Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Co–O bond distances ranging from 1.89–1.97 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 Mg2+ and two Co3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Co3+ atoms to form distorted corner-sharing OMgCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the seventeenth O2- site, O2- is bonded to two Mg2+ and two Co3+ atoms to form distorted corner-sharing OMg2Co2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Co3+ atoms. In the twenty-first O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Co3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(CoO2)2 by Materials Project

ZnCo2O4 is Spinel-like structured and crystallizes in the triclinic P1 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 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 1.91–1.96 Å. In the second 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 third 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 1.89–1.98 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 1.90–1.96 Å. In the fifth 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 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 52–61°. There are a spread of Co–O bond distances ranging from 1.87–1.93 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 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 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 1.91–1.96 Å. In the ninth 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 53–60°. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. In the tenth 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 1.91–1.97 Å. In the eleventh 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 53–60°. There are a spread of Co–O bond distances ranging from 1.87–1.94 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 56–63°. There are a spread of Co–O bond distances ranging from 1.89–2.00 Å. There are six 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 57–62°. There are a spread of Zn–O bond distances ranging from 1.95–2.05 Å. In the second 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 2.05–2.12 Å. In the third 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 2.03–2.14 Å. In the fourth 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 2.05–2.12 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 CoO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.04–2.12 Å. In the sixth 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 2.05–2.08 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 Co3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded to three Co3+ and one Zn2+ atom to form distorted corner-sharing OZnCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the sixth O2- site, O2- is bonded in a 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 rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. 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 two Co3+ and two Zn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the seventeenth O2- site, O2- is bonded to two Co3+ and two Zn2+ atoms to form distorted corner-sharing OZn2Co2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Co3+ and two Zn2+ atoms. In the twenty-first O2- site, O2- is bonded to four Co3+ atoms to form distorted corner-sharing OCo4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co3+ and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a 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 CaV2O4 by Materials Project

CaV2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. 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 CaO6 octahedra that share corners with six VO4 tetrahedra, edges with two CaO6 octahedra, and edges with four VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.36 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four VO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.33 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six VO4 tetrahedra, edges with two CaO6 octahedra, and edges with four VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.32 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six VO4 tetrahedra, edges with two CaO6 octahedra, and edges with four VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.29 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five VO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five VO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.22–2.31 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 two equivalent CaO4 tetrahedra, corners with four VO4 tetrahedra, edges with three CaO6 octahedra, and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 1.98–2.17 Å. In the second V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CaO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent VO4 tetrahedra, edges with two CaO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 1.96–2.20 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four VO4 tetrahedra, edges with three CaO6 octahedra, and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.20 Å. In the fifth 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 CaO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.16 Å. In the sixth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CaO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of V–O bond distances ranging from 1.94–2.01 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 CaO6 octahedra. There are a spread of V–O bond distances ranging from 2.02–2.17 Å. In the eighth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five VO4 tetrahedra, edges with three CaO6 octahedra, and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 1.99–2.23 Å. In the ninth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CaO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of V–O bond distances ranging from 1.93–2.05 Å. In the tenth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five VO4 tetrahedra, edges with three CaO6 octahedra, and edges with three VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.20 Å. In the eleventh V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with six CaO6 octahedra and corners with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of V–O bond distances ranging from 1.94–2.03 Å. In the twelfth V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of V–O bond distances ranging from 1.95–2.04 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing OCa2V2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two V3+ atoms to form a mixture of distorted edge and corner-sharing OCa2V2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two V3+ atoms to form distorted corner-sharing OCa2V2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two V3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four V3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three V3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(MoO2)2 by Materials Project

Mg(MoO2)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 MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Mg–O bond distances ranging from 2.02–2.07 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MoO4 tetrahedra, corners with three MgO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, and edges with six MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.14–2.16 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 MoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Mg–O bond distances ranging from 2.03–2.08 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 three MoO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, an edgeedge with one MgO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.20 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MoO4 tetrahedra, corners with two equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four equivalent MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.09–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MoO4 tetrahedra, corners with three equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.20 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 two equivalent MoO4 trigonal pyramids, an edgeedge with one MgO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with two MgO6 octahedra and edges with four MoO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. There are twelve inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO4 tetrahedra, corners with three MgO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, edges with two equivalent MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.21 Å. In the second Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MoO4 tetrahedra, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are two shorter (2.17 Å) and four longer (2.18 Å) Mo–O bond lengths. In the third Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 trigonal pyramids that share corners with six MgO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Mo–O bond distances ranging from 2.02–2.52 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three MoO4 tetrahedra, a cornercorner with one MoO4 trigonal pyramid, edges with three MgO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.20 Å. In the fifth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Mo–O bond distances ranging from 2.05–2.22 Å. In the sixth Mo3+ site, Mo3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.01 Å) Mo–O bond lengths. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO4 tetrahedra, corners with two equivalent MoO4 trigonal pyramids, edges with two equivalent MoO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.24 Å. In the eighth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MgO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Mo–O bond distances ranging from 1.99–2.04 Å. In the ninth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with two equivalent MoO4 trigonal pyramids, edges with three MgO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.11–2.21 Å. In the tenth Mo3+ site, Mo3+ is bonded in a trigonal planar geometry to three O2- atoms. All Mo–O bond lengths are 2.01 Å. In the eleventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent MoO4 trigonal pyramids, edges with two MgO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.17 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 trigonal pyramids that share corners with three MgO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Mo–O bond distances ranging from 1.98–2.35 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 Mg2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two equivalent Mo3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two equivalent Mo3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mg2+ and three Mo3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Mo3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Mo3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Mg2+ and two equivalent Mo3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ni3WO8 by Materials Project

Li2WNi3O8 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–70°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three WO6 octahedra and corners with nine NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–69°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. There are four inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.89–2.08 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.89–2.08 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.89–2.08 Å. In the fourth W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six LiO4 tetrahedra and edges with six NiO6 octahedra. There are a spread of W–O bond distances ranging from 1.89–2.08 Å. There are twelve inequivalent Ni+2.67+ sites. In the first Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the second Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.31 Å. In the third Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.20 Å. In the fourth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.20 Å. In the fifth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.31 Å. In the sixth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.19 Å. In the seventh Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. In the eighth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.28 Å. In the ninth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.20 Å. In the tenth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.20 Å. In the eleventh Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.91–2.29 Å. In the twelfth Ni+2.67+ site, Ni+2.67+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six LiO4 tetrahedra, edges with two WO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted OLiNi3 tetrahedra that share a cornercorner with one OLiNi2W tetrahedra, corners with three OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi2W tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, one W6+, and two Ni+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiNi2W tetrahedra. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one W6+, and two Ni+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiNi2W tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted OLiNi3 tetrahedra that share a cornercorner with one OLiNi2W tetrahedra, corners with three OLiNi3 trigonal pyramids, and an edgeedge with one OLiNi2W tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted OLiNi3 tetrahedra that share a cornercorner with one OLiNi2W tetrahedra and corners with three OLiNi3 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+, one W6+, and two Ni+2.67+ atoms to form a mixture of distorted corner and edge-sharing OLiNi2W tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted OLiNi3 tetrahedra that share corners with three OLiNi3 trigonal pyramids and an edgeedge with one OLiNi2W tetrahedra. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Ni+2.67+ atoms to form distorted corner-sharing OLiNi3 trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Ni+2.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb16Sn16F47 by Materials Project

Rb16Sn16F47 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Rb sites. In the first Rb site, Rb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Rb–F bond distances ranging from 2.82–2.91 Å. In the second Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.87–3.24 Å. In the third Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.26 Å. In the fourth Rb site, Rb is bonded in a 7-coordinate geometry to eight F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.37 Å. In the fifth Rb site, Rb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Rb–F bond distances ranging from 2.77–3.32 Å. In the sixth Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.86–3.22 Å. In the seventh Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.22 Å. In the eighth Rb site, Rb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Rb–F bond distances ranging from 2.78–2.91 Å. In the ninth Rb site, Rb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Rb–F bond distances ranging from 2.77–2.91 Å. In the tenth Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.17 Å. In the eleventh Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.85–3.21 Å. In the twelfth Rb site, Rb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Rb–F bond distances ranging from 2.78–3.31 Å. In the thirteenth Rb site, Rb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Rb–F bond distances ranging from 2.79–2.89 Å. In the fourteenth Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.82–3.22 Å. In the fifteenth Rb site, Rb is bonded in a 9-coordinate geometry to nine F atoms. There are a spread of Rb–F bond distances ranging from 2.88–3.21 Å. In the sixteenth Rb site, Rb is bonded in a 7-coordinate geometry to seven F atoms. There are a spread of Rb–F bond distances ranging from 2.80–2.95 Å. There are sixteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.30 Å. In the second Sn site, Sn is bonded in a distorted T-shaped geometry to three F atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.41 Å. In the third Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.07–2.35 Å. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.31 Å. In the fifth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.31 Å. In the sixth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.41 Å. In the seventh Sn site, Sn is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.31 Å. In the eighth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.27 Å. In the ninth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.28 Å. In the tenth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.32 Å. In the eleventh Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.35 Å. In the twelfth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.29 Å. In the thirteenth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.29 Å. In the fourteenth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.08–2.35 Å. In the fifteenth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.05–2.34 Å. In the sixteenth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four F atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.30 Å. There are forty-seven inequivalent F sites. In the first F site, F is bonded in a 1-coordinate geometry to three Rb and one Sn atom. In the second F site, F is bonded to two Rb and two Sn atoms to form distorted FRb2Sn2 trigonal pyramids that share corners with two FRb3Sn tetrahedra, a cornercorner with one FRb2Sn2 trigonal pyramid, and an edgeedge with one FRb3Sn tetrahedra. In the third F site, F is bonded in a 4-coordinate geometry to two Rb and two Sn atoms. In the fourth F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the fifth F site, F is bonded to three Rb and one Sn atom to form distorted FRb3Sn tetrahedra that share corners with three FRb3Sn tetrahedra and corners with two FRb2Sn2 trigonal pyramids. In the sixth F site, F is bonded in a 1-coordinate geometry to four Rb and one Sn atom. In the seventh F site, F is bonded to three Rb and one Sn atom to form distorted FRb3Sn tetrahedra that share a cornercorner with one FRb3Sn tetrahedra and corners with two FRb2Sn2 trigonal pyramids. In the eighth F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the ninth F site, F is bonded in a 4-coordinate geometry to two Rb and two Sn atoms. In the tenth F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the eleventh F site, F is bonded to two Rb and two Sn atoms to form distorted FRb2Sn2 trigonal pyramids that share corners with four FRb3Sn tetrahedra and a cornercorner with one FRb2Sn2 trigonal pyramid. In the twelfth F site, F is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Sn atoms. In the thirteenth F site, F is bonded in a 1-coordinate geometry to three Rb and one Sn atom. In the fourteenth F site, F is bonded in a 4-coordinate geometry to two Rb and two Sn atoms. In the fifteenth F site, F is bonded in a 3-coordinate geometry to two Rb and one Sn atom. In the sixteenth F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the seventeenth F site, F is bonded to three Rb and one Sn atom to form distorted FRb3Sn tetrahedra that share corners with three FRb3Sn tetrahedra, a cornercorner with one FRb2Sn2 trigonal pyramid, and edges with two FRb2Sn2 tetrahedra. In the eighteenth F site, F is bonded in a 1-coordinate geometry to four Rb and one Sn atom. In the nineteenth F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the twentieth F site, F is bonded to three Rb and one Sn atom to form distorted FRb3Sn tetrahedra that share corners with two FRb3Sn tetrahedra and edges with three FRb2Sn2 tetrahedra. In the twenty-first F site, F is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Sn atoms. In the twenty-second F site, F is bonded in a 5-coordinate geometry to four Rb and one Sn atom. In the twenty-third F site, F is bonded to two Rb and two Sn atoms to form distorted FRb2Sn2 tetrahedra that share corners with three FRb2Sn2 tetrahedra and edges with two FRb3Sn tetrahedra. In the twenty-fourth F site, F is bonded to two Rb and two Sn atoms to form distorted FRb2Sn2 tetrahedra that share corners with two FRb3Sn tetrahedra, a cornercorner with one FRb2Sn2 trigonal pyramid, and edges with two FRb3Sn tetrahedra. In the twenty-fifth F site, F is bonded in a 5-coordinate geometry to four Rb and one Sn atom. In the twenty-sixth F site, F is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Sn atoms. In the twenty-seventh F site, F is bonded to three Rb and one Sn atom to form distorted FRb3Sn tetrahedra that share corners with two FRb2Sn2 tetrahedra and edges with three FRb3Sn tetrahedra. In the twenty-eighth F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the twenty-ninth F site, F is bonded in a 1-coordinate geometry to four Rb and one Sn atom. In the thirtieth F site, F is bonded to three Rb and one Sn atom to form distorted FRb3Sn tetrahedra that share corners with three FRb2Sn2 tetrahedra and edges with two FRb3Sn tetrahedra. In the thirty-first F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the thirty-second F site, F is bonded in a 3-coordinate geometry to two Rb and one Sn atom. In the thirty-third F site, F is bonded in a 4-coordinate geometry to two Rb and two Sn atoms. In the thirty-fourth F site, F is bonded in a 1-coordinate geometry to three Rb and one Sn atom. In the thirty-fifth F site, F is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Sn atoms. In the thirty-sixth F site, F is bonded to two Rb and two Sn atoms to form distorted corner-sharing FRb2Sn2 tetrahedra. In the thirty-seventh F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the thirty-eighth F site, F is bonded in a 4-coordinate geometry to two Rb and two Sn atoms. In the thirty-ninth F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the fortieth F site, F is bonded to three Rb and one Sn atom to form a mixture of distorted corner and edge-sharing FRb3Sn tetrahedra. In the forty-first F site, F is bonded in a 1-coordinate geometry to four Rb and one Sn atom. In the forty-second F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the forty-third F site, F is bonded in a 4-coordinate geometry to three Rb and one Sn atom. In the forty-fourth F site, F is bonded in a 3-coordinate geometry to two Rb and one Sn atom. In the forty-fifth F site, F is bonded in a 4-coordinate geometry to two Rb and two Sn atoms. In the forty-sixth F site, F is bonded in a distorted rectangular see-saw-like geometry to two Rb and two Sn atoms. In the forty-seventh F site, F is bonded in a 1-coordinate geometry to four Rb and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2CuO4 by Materials Project

CuAl2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There is three shorter (1.96 Å) and one longer (1.97 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.11 Å. In the fourth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There is three shorter (1.94 Å) and one longer (1.97 Å) Cu–O bond length. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.99–2.11 Å. In the sixth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.95 Å) and one longer (1.98 Å) Cu–O bond length. In the seventh Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO4 tetrahedra, corners with three AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.11 Å. In the eighth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Cu–O bond distances ranging from 1.94–1.97 Å. In the ninth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four CuO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.14 Å. In the tenth Cu2+ site, Cu2+ is bonded to four O2- atoms to form CuO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 59–67°. There are a spread of Cu–O bond distances ranging from 2.00–2.03 Å. There are fifteen inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Al–O bond distances ranging from 1.81–1.89 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three CuO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.00 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.84 Å) and one longer (1.90 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three CuO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.02 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.84 Å) and one longer (1.89 Å) Al–O bond length. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three CuO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.01 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Al–O bond distances ranging from 1.83–1.86 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four CuO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.06 Å. In the twelfth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent CuO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, edges with two CuO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.00 Å. In the thirteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.02 Å. In the fourteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six CuO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.94 Å. In the fifteenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share a cornercorner with one AlO4 tetrahedra, corners with five CuO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.03 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Cu2+ and three Al3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+ and two Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Cu2+ and two equivalent Al3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Cu2+ and three Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+ and two Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+ and two equivalent Al3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to one Cu2+ and three Al3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cu2+ and three Al3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eighteenth O2- site, O2- is bonded to two Cu2+ and two equivalent Al3+ atoms to form distorted corner-sharing OAl2Cu2 tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+ and two Al3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+ and two equivalent Al3+ atoms. In the twenty-first O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form distorted corner-sharing OAl3Cu trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+ and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Cu2+ and two equivalent Al3+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra. In the twenty-ninth O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu tetrahedra. In the thirtieth O2- site, O2- is bonded to one Cu2+ and three Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl3Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Si8HO32 by Materials Project

Mg16Si8HO32 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 2.07–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Mg–O bond distances ranging from 2.09–2.30 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Mg–O bond distances ranging from 2.08–2.29 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–63°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Mg–O bond distances ranging from 2.09–2.26 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, edges with four MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Mg–O bond distances ranging from 2.10–2.16 Å. In the ninth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Mg–O bond distances ranging from 2.04–2.24 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 2.04–2.25 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Mg–O bond distances ranging from 2.10–2.28 Å. In the twelfth Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 1.97 Å. There are a spread of Mg–O bond distances ranging from 1.93–2.28 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of Mg–O bond distances ranging from 2.11–2.24 Å. In the fourteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with eight MgO6 octahedra, corners with four SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–64°. There are a spread of Mg–O bond distances ranging from 2.06–2.25 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.70 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with two MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with five MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six MgO6 octahedra and edges with three MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. H is bonded in a distorted single-bond geometry to one Mg and one O atom. The H–O bond length is 1.04 Å. There are thirty-one inequivalent O sites. In the first O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the second O site, O is bonded in a 4-coordinate geometry to three Mg and one Si atom. In the third O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the fourth O site, O is bonded in a distorted trigonal pyramidal geometry to three Mg and one Si atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. The O–Mg bond length is 2.14 Å. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. The O–Mg bond length is 2.20 Å. In the sixteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si tetrahedra. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Mg, one Si, and one H atom. In the eighteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the nineteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the twenty-third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fourth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-fifth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. The O–Mg bond length is 2.15 Å. In the thirty-first O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5Ni7S16 by Materials Project

Fe5Ni7S16 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four FeS6 octahedra and corners with eight NiS6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–S bond distances ranging from 2.10–2.14 Å. In the second Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four NiS4 tetrahedra, an edgeedge with one FeS6 octahedra, and edges with five NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.26–2.28 Å. In the third Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.26–2.31 Å. In the fourth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.27–2.30 Å. In the fifth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.27–2.29 Å. In the sixth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.28–2.30 Å. In the seventh Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with two FeS6 octahedra, and edges with four NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.26–2.28 Å. In the eighth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with six NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.27–2.30 Å. In the ninth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.26–2.31 Å. In the tenth Fe3+ site, Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Fe–S bond distances ranging from 2.26–2.31 Å. There are fourteen inequivalent Ni+2.43+ sites. In the first Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with three equivalent FeS4 tetrahedra, corners with three equivalent NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.30–2.33 Å. In the second Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. All Ni–S bond lengths are 2.17 Å. In the third Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.29–2.34 Å. In the fourth Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five NiS6 octahedra and corners with seven FeS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ni–S bond distances ranging from 2.17–2.19 Å. In the fifth Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent FeS4 tetrahedra, corners with four NiS4 tetrahedra, edges with three FeS6 octahedra, and edges with three NiS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.29–2.34 Å. In the sixth Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five NiS6 octahedra and corners with seven FeS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Ni–S bond distances ranging from 2.17–2.20 Å. In the seventh Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are one shorter (2.16 Å) and three longer (2.17 Å) Ni–S bond lengths. In the eighth Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra and edges with six FeS6 octahedra. There are two shorter (2.30 Å) and four longer (2.31 Å) Ni–S bond lengths. In the ninth Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four NiS6 octahedra and corners with eight FeS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ni–S bond distances ranging from 2.16–2.18 Å. In the tenth Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.29–2.31 Å. In the eleventh Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with six NiS4 tetrahedra, edges with two equivalent NiS6 octahedra, and edges with four FeS6 octahedra. There are four shorter (2.30 Å) and two longer (2.31 Å) Ni–S bond lengths. In the twelfth Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five NiS6 octahedra and corners with seven FeS6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are one shorter (2.17 Å) and three longer (2.18 Å) Ni–S bond lengths. In the thirteenth Ni+2.43+ site, Ni+2.43+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one FeS4 tetrahedra, corners with five NiS4 tetrahedra, an edgeedge with one NiS6 octahedra, and edges with five FeS6 octahedra. There are a spread of Ni–S bond distances ranging from 2.30–2.34 Å. In the fourteenth Ni+2.43+ site, Ni+2.43+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five FeS6 octahedra and corners with seven NiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Ni–S bond distances ranging from 2.17–2.20 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three Ni+2.43+ atoms. In the second S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted corner-sharing SFeNi3 trigonal pyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the ninth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with six SFe2Ni2 trigonal pyramids and an edgeedge with one SFeNi3 trigonal pyramid. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni+2.43+ atom. In the twelfth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with three SFe2Ni2 trigonal pyramids and an edgeedge with one SFeNi3 trigonal pyramid. In the thirteenth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with four SFe2Ni2 trigonal pyramids and edges with two SFeNi3 trigonal pyramids. In the fourteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni+2.43+ atom. In the fifteenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the sixteenth S2- site, S2- is bonded to two Fe3+ and two Ni+2.43+ atoms to form distorted corner-sharing SFe2Ni2 trigonal pyramids. In the seventeenth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form a mixture of distorted edge and corner-sharing SFeNi3 trigonal pyramids. In the eighteenth S2- site, S2- is bonded to two Fe3+ and two Ni+2.43+ atoms to form a mixture of distorted edge and corner-sharing SFe2Ni2 trigonal pyramids. In the nineteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the twentieth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the twenty-first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the twenty-second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the twenty-third S2- site, S2- is bonded to two Fe3+ and two Ni+2.43+ atoms to form a mixture of distorted edge and corner-sharing SFe2Ni2 trigonal pyramids. In the twenty-fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the twenty-fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Fe3+ and three Ni+2.43+ atoms. In the twenty-sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni+2.43+ atom. In the twenty-seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni+2.43+ atom. In the twenty-eighth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with six SFeNi3 trigonal pyramids and an edgeedge with one SFe2Ni2 trigonal pyramid. In the twenty-ninth S2- site, S2- is bonded to two Fe3+ and two Ni+2.43+ atoms to form a mixture of distorted edge and corner-sharing SFe2Ni2 trigonal pyramids. In the thirtieth S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with three SFeNi3 trigonal pyramids and edges with two SFe2Ni2 trigonal pyramids. In the thirty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni+2.43+ atoms. In the thirty-second S2- site, S2- is bonded to one Fe3+ and three Ni+2.43+ atoms to form distorted SFeNi3 trigonal pyramids that share corners with three SFeNi3 trigonal pyramids and edges with two SFe2Ni2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn7(SbO6)2 by Materials Project

Zn7Sb2O12 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Zn–O bond distances ranging from 1.94–2.15 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Zn–O bond distances ranging from 1.94–2.15 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.24 Å. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Zn–O bond distances ranging from 1.94–2.15 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. All Zn–O bond lengths are 2.01 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. In the eighth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Zn–O bond distances ranging from 1.95–2.15 Å. In the ninth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SbO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.02–2.25 Å. In the tenth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two SbO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.25 Å. In the eleventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two SbO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.21 Å. In the twelfth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SbO6 octahedra and corners with eight ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. All Zn–O bond lengths are 2.01 Å. In the thirteenth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two SbO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.21 Å. In the fourteenth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six ZnO4 tetrahedra, edges with two SbO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.25 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five ZnO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.10 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five ZnO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.10 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five ZnO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.10 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six ZnO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with five ZnO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.99–2.10 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 four Zn2+ atoms. In the second O2- site, O2- is bonded to three Zn2+ and one Sb5+ atom to form distorted edge-sharing OZn3Sb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the fourth O2- site, O2- is bonded to three Zn2+ and one Sb5+ atom to form distorted edge-sharing OZn3Sb trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Zn2+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded to three Zn2+ and one Sb5+ atom to form distorted edge-sharing OZn3Sb tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two Sb5+ atoms. In the eighteenth O2- site, O2- is bonded to three Zn2+ and one Sb5+ atom to form distorted edge-sharing OZn3Sb trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two Sb5+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Zn2+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Zn2+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn16O32 by Materials Project

Li7Mn16O32 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. All Li–O bond lengths are 1.99 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Li–O bond distances ranging from 1.98–2.09 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are sixteen inequivalent Mn+3.56+ sites. In the first Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.18 Å. In the second Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.17 Å. In the third Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fourth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the fifth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.87–2.01 Å. In the sixth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.17 Å. In the seventh Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the eighth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the ninth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the tenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. In the eleventh Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.18 Å. In the twelfth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.96 Å. In the thirteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the fourteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the fifteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.19 Å. In the sixteenth Mn+3.56+ site, Mn+3.56+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the ninth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form a mixture of distorted edge and corner-sharing OLiMn3 tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-first O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 tetrahedra. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+3.56+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+3.56+ atoms to form distorted corner-sharing OLiMn3 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn+3.56+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.56+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2NiO4 by Materials Project

NiFe2O4 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Fe–O bond distances ranging from 1.80–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.23 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.83–2.25 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Fe–O bond distances ranging from 1.78–2.07 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–65°. There are a spread of Fe–O bond distances ranging from 1.78–2.04 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three FeO4 tetrahedra, corners with three NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.26 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Fe–O bond distances ranging from 1.79–2.06 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, edges with two NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.27 Å. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Fe–O bond distances ranging from 1.79–2.06 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one NiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.86–2.24 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Fe–O bond distances ranging from 1.80–2.10 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Fe–O bond distances ranging from 1.78–2.09 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.84–2.24 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.17 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.85–2.25 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four NiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–68°. There are a spread of Fe–O bond distances ranging from 1.83–2.07 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two FeO6 octahedra, and edges with four NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.79–2.19 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.33 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.81–2.20 Å. In the twentieth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent NiO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three NiO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.80–2.28 Å. There are ten inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with five NiO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Ni–O bond distances ranging from 1.83–2.07 Å. In the second Ni2+ site, Ni2+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–67°. There are a spread of Ni–O bond distances ranging from 1.89–2.14 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with three equivalent FeO4 tetrahedra, corners with three equivalent NiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.83–2.36 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.33 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share a cornercorner with one NiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.85–2.34 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.31 Å. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.89–2.33 Å. In the eighth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.32 Å. In the ninth Ni2+ site, Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent NiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.88–2.34 Å. In the tenth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ni–O bond distances ranging from 1.87–2.33 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Fe3+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ni2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Fe3+ and two Ni2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Fe3+ and three Ni2+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni2+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ni2+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Ni2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Ni2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to th

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Si7HO32 by Materials Project

Mg16Si7HO32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.16 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with five MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.19 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.08–2.17 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with three SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mg–O bond distances ranging from 1.99–2.18 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four SiO4 tetrahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 11–17°. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.98–2.34 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.94–2.21 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.44 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with five SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.96–2.13 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.92–2.19 Å. In the fourteenth Mg site, Mg is bonded in a 7-coordinate geometry to one H and six O atoms. The Mg–H bond length is 2.11 Å. There are a spread of Mg–O bond distances ranging from 1.98–2.26 Å. In the fifteenth Mg site, Mg is bonded in a 7-coordinate geometry to one H and six O atoms. The Mg–H bond length is 2.20 Å. There are a spread of Mg–O bond distances ranging from 1.99–2.25 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with three SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.92–2.18 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–62°. There are a spread of Si–O bond distances ranging from 1.66–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of Si–O bond distances ranging from 1.65–1.76 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with ten MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–62°. There is three shorter (1.64 Å) and one longer (1.74 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–59°. There is three shorter (1.66 Å) and one longer (1.71 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with nine MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Si–O bond distances ranging from 1.66–1.73 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with seven MgO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Si–O bond distances ranging from 1.65–1.71 Å. In the seventh Si site, Si is bonded to four O atoms to form distorted SiO4 tetrahedra that share corners with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Si–O bond distances ranging from 1.56–1.85 Å. H is bonded in a single-bond geometry to two Mg and one O atom. The H–O bond length is 1.00 Å. There are thirty-two inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the second O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the third O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the fourth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the tenth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the sixteenth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the seventeenth O site, O is bonded in a trigonal planar geometry to one Mg and two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one Si atom. In the nineteenth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the twentieth O site, O is bonded to five Mg atoms to form edge-sharing OMg5 square pyramids. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three Mg, one Si, and one H atom. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the twenty-fifth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-sixth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the thirty-second O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiZn6Fe17O32 by Materials Project

LiFe17Zn6O32 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra and corners with eleven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. There are thirteen inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with five ZnO6 octahedra and corners with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four ZnO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–O bond distances ranging from 1.93–1.96 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–58°. There are a spread of Fe–O bond distances ranging from 1.91–1.97 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Fe–O bond distances ranging from 1.92–1.97 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three FeO6 octahedra, and edges with three ZnO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.10 Å. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six FeO6 octahedra and corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Fe–O bond distances ranging from 1.90–1.96 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.05 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of Fe–O bond distances ranging from 1.94–1.98 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.14 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.15 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.16 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.14 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six FeO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.15 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.15 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 Fe3+ and two Zn2+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Zn2+ atom to form distorted corner-sharing OLiZnFe2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Fe3+ and two Zn2+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+ and three Fe3+ atoms to form a mixture of distorted corner and edge-sharing OLiFe3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-second O2- site, O2- is bonded to four Fe3+ atoms to form distorted corner-sharing OFe4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Fe3+ and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(FeO2)2 by Materials Project

CaFe2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. 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 CaO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.34 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.22–2.33 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.28–2.33 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 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 a cornercorner with one CaO4 tetrahedra, corners with five FeO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.31 Å. There are twelve inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–O bond distances ranging from 1.91–2.05 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, edges with two CaO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.20 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.25 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.18 Å. In the sixth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–60°. There are a spread of Fe–O bond distances ranging from 1.90–2.02 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two equivalent FeO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.16 Å. In the eighth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.22 Å. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Fe–O bond distances ranging from 1.90–2.04 Å. In the tenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five FeO4 tetrahedra, edges with three CaO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.34 Å. In the eleventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with six CaO6 octahedra and corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Fe–O bond distances ranging from 1.90–2.04 Å. In the twelfth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Fe2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OCa2Fe2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Ca2+ and three Fe3+ atoms to form a mixture of distorted edge and corner-sharing OCaFe3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form corner-sharing OCa2Fe2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Fe3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(MoO2)2 by Materials Project

Ca(MoO2)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 MoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Ca–O bond distances ranging from 2.19–2.27 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.39 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.42 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.40 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.39 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five MoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.25–2.48 Å. There are twelve inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.28 Å. In the second Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–66°. There are a spread of Mo–O bond distances ranging from 1.99–2.21 Å. In the third Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent MoO4 tetrahedra, edges with two CaO6 octahedra, and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.08–2.28 Å. In the fourth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.28 Å. In the fifth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.16–2.26 Å. In the sixth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–77°. There are a spread of Mo–O bond distances ranging from 2.09–2.25 Å. In the seventh Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO4 tetrahedra, edges with two equivalent MoO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.15–2.24 Å. In the eighth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.10–2.36 Å. In the ninth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–71°. There are a spread of Mo–O bond distances ranging from 2.08–2.20 Å. In the tenth Mo3+ site, Mo3+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five MoO4 tetrahedra, edges with three CaO6 octahedra, and edges with three MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.13–2.32 Å. In the eleventh Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six CaO6 octahedra and corners with six MoO6 octahedra. The corner-sharing octahedra tilt angles range from 46–76°. There are a spread of Mo–O bond distances ranging from 2.07–2.26 Å. In the twelfth Mo3+ site, Mo3+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine MoO6 octahedra. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of Mo–O bond distances ranging from 1.98–2.04 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 Ca2+ and two Mo3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the fourth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form distorted corner-sharing OCaMo3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the sixth O2- site, O2- is bonded to one Ca2+ and three Mo3+ atoms to form corner-sharing OCaMo3 trigonal pyramids. In the seventh O2- site, O2- is bonded in a trigonal pyramidal geometry to one Ca2+ and three Mo3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Mo3+ atoms. In the twenty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mo3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal pyramidal geometry to one Ca2+ and three Mo3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Mo3+ atoms.

36 MATERIALS SCIENCE↗