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DOE OSTI2020

Materials Data on MgCr2O4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCr2O4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCr2O4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrO2 by Materials Project

CrO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three CrO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.10 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.81–2.10 Å. In the third Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.70–1.80 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO4 tetrahedra and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.05 Å. In the fifth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Cr–O bond distances ranging from 1.82–1.87 Å. In the sixth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There is two shorter (1.68 Å) and two longer (1.78 Å) Cr–O bond length. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the eighth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–O bond distances ranging from 1.65–1.78 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five CrO4 tetrahedra and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.85–2.09 Å. In the tenth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Cr–O bond distances ranging from 1.70–1.82 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CrO4 tetrahedra and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.83–2.09 Å. In the twelfth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Cr–O bond distances ranging from 1.79–1.91 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two equivalent Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Cr4+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Cr4+ atoms. In the nineteenth O2- site, O2- is bonded in a water-like geometry to two equivalent Cr4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrO2 by Materials Project

CrO2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.16 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There is two shorter (1.95 Å) and four longer (1.96 Å) Cr–O bond length. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–1.97 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share a cornercorner with one CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.17 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–1.96 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.84–2.16 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. All Cr–O bond lengths are 1.94 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.07 Å. In the tenth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.08 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO4 tetrahedra and edges with five CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.05 Å. In the twelfth Cr4+ site, Cr4+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Cr–O bond distances ranging from 1.77–1.85 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the second O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Cr4+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Cr4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr4+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the twelfth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCr2O4 by Materials Project

CaCr2O4 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 CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–71°. There are a spread of Ca–O bond distances ranging from 2.15–2.28 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six CrO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. In the 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 CrO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.32 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six CrO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.32 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six CrO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CrO6 octahedra. There are four shorter (2.27 Å) and two longer (2.31 Å) Ca–O bond lengths. 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 CrO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five CrO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.30 Å. There are twelve inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four CrO4 tetrahedra, edges with three CaO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.13 Å. In the second Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Cr–O bond distances ranging from 1.90–2.11 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent CrO4 tetrahedra, edges with two CaO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.10 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four CrO4 tetrahedra, edges with three CaO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.15 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.11 Å. In the sixth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Cr–O bond distances ranging from 1.89–2.05 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.11 Å. In the eighth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five CrO4 tetrahedra, edges with three CaO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.14 Å. In the ninth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Cr–O bond distances ranging from 1.89–2.10 Å. In the tenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five CrO4 tetrahedra, edges with three CaO6 octahedra, and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.16 Å. In the eleventh Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with six CaO6 octahedra and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Cr–O bond distances ranging from 1.90–2.11 Å. In the twelfth Cr3+ site, Cr3+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Cr–O bond distances ranging from 1.91–2.38 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Cr3+ atoms to form distorted OCa2Cr2 trigonal pyramids that share a cornercorner with one OCa2Cr2 tetrahedra, corners with three OCr4 trigonal pyramids, and edges with two OCa2Cr2 trigonal pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the third O2- site, O2- is bonded to two Ca2+ and two Cr3+ atoms to form distorted OCa2Cr2 trigonal pyramids that share a cornercorner with one OCa2Cr2 tetrahedra, corners with three OCr4 trigonal pyramids, and edges with two OCa2Cr2 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Ca2+ and three Cr3+ atoms to form distorted OCaCr3 trigonal pyramids that share a cornercorner with one OCa2Cr2 tetrahedra, corners with three OCr4 trigonal pyramids, and edges with two OCa2Cr2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Cr3+ atoms to form distorted corner-sharing OCa2Cr2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Cr3+ atoms. In the twenty-first O2- site, O2- is bonded to four Cr3+ atoms to form distorted corner-sharing OCr4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Ni by Materials Project

Cr3Ni is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Ni atoms. All Cr–Cr bond lengths are 2.49 Å. All Cr–Ni bond lengths are 2.49 Å. In the second Cr site, Cr is bonded in a 8-coordinate geometry to eight equivalent Cr and six equivalent Ni atoms. All Cr–Ni bond lengths are 2.88 Å. Ni is bonded in a distorted body-centered cubic geometry to fourteen Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Fe by Materials Project

Cr3Fe is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted body-centered cubic geometry to four equivalent Cr and four equivalent Fe atoms. All Cr–Cr bond lengths are 2.47 Å. All Cr–Fe bond lengths are 2.47 Å. In the second Cr site, Cr is bonded in a 8-coordinate geometry to eight equivalent Cr and six equivalent Fe atoms. All Cr–Fe bond lengths are 2.85 Å. Fe is bonded in a distorted body-centered cubic geometry to fourteen Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta4CrTe4 by Materials Project

Ta4CrTe4 crystallizes in the orthorhombic Pbam space group. The structure is one-dimensional and consists of two Ta4CrTe4 ribbons oriented in the (1, 0, 0) direction. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.65 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.93 Å. In the second Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.66 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.93 Å. In the third Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.66 Å. There are a spread of Ta–Te bond distances ranging from 2.87–2.94 Å. In the fourth Ta site, Ta is bonded in a 6-coordinate geometry to two equivalent Cr and four Te atoms. Both Ta–Cr bond lengths are 2.65 Å. There are two shorter (2.87 Å) and two longer (2.93 Å) Ta–Te bond lengths. Cr is bonded in a distorted q6 geometry to eight Ta and two equivalent Cr atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Cr–Cr bond lengths. There are four inequivalent Te sites. In the first Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the third Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms. In the fourth Te site, Te is bonded in a 4-coordinate geometry to four Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5Te8 by Materials Project

Cr5Te8 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six Te2- atoms to form a mixture of edge and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.72 Å) and four longer (2.73 Å) Cr–Te bond lengths. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six equivalent Te2- atoms to form a mixture of face and corner-sharing CrTe6 octahedra. The corner-sharing octahedral tilt angles are 50°. All Cr–Te bond lengths are 2.75 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six equivalent Te2- atoms to form a mixture of edge and face-sharing CrTe6 octahedra. All Cr–Te bond lengths are 2.75 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Cr+3.20+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCrGe2 by Materials Project

ZrCrGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 8-coordinate geometry to eight Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–3.01 Å. In the second Zr site, Zr is bonded to seven Ge atoms to form distorted ZrGe7 pentagonal bipyramids that share corners with two equivalent CrGe6 cuboctahedra, corners with two equivalent ZrGe7 pentagonal bipyramids, edges with three equivalent ZrGe7 pentagonal bipyramids, and faces with two equivalent CrGe6 cuboctahedra. There are a spread of Zr–Ge bond distances ranging from 2.79–2.91 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.47–2.58 Å. In the second Cr site, Cr is bonded to six Ge atoms to form distorted CrGe6 cuboctahedra that share corners with two equivalent ZrGe7 pentagonal bipyramids, edges with two equivalent CrGe6 cuboctahedra, and faces with two equivalent ZrGe7 pentagonal bipyramids. There are two shorter (2.55 Å) and four longer (2.58 Å) Cr–Ge bond lengths. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Zr, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.59 Å. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Zr, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.64 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Zr and four Cr atoms. In the fourth Ge site, Ge is bonded in a 6-coordinate geometry to two equivalent Zr and four Cr atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to three Zr, three Cr, and one Ge atom. The Ge–Ge bond length is 2.58 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3CuO8 by Materials Project

Li2Cr3CuO8 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 CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. 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 three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. There are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.88–2.02 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.02 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.01 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.95–2.02 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the tenth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.00 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the twelfth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.07 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.08 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.02–2.07 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.11 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share a cornercorner with one OLiCr2Cu tetrahedra, corners with two OLiCr2Cu trigonal pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted corner-sharing OLiCr2Cu tetrahedra. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twelfth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted edge-sharing OLiCr2Cu trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share a cornercorner with one OLiCr2Cu tetrahedra, corners with two OLiCr2Cu trigonal pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with two OLiCr3 trigonal pyramids and an edgeedge with one OLiCr2Cu trigonal pyramid. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted corner-sharing OLiCr2Cu trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the thirty-first O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OLiCr2Cu trigonal pyramids. In the thirty-second O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with two OLiCr3 trigonal pyramids and an edgeedge with one OLiCr2Cu trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3(CrGa3)2 by Materials Project

Hf3(CrGa3)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 11-coordinate geometry to two equivalent Cr and nine Ga atoms. Both Hf–Cr bond lengths are 2.99 Å. There are a spread of Hf–Ga bond distances ranging from 2.81–3.02 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to four equivalent Cr and seven Ga atoms. All Hf–Cr bond lengths are 3.05 Å. There are a spread of Hf–Ga bond distances ranging from 2.69–2.91 Å. Cr is bonded to four Hf, two equivalent Cr, and six Ga atoms to form a mixture of distorted face, edge, and corner-sharing CrHf4Cr2Ga6 cuboctahedra. Both Cr–Cr bond lengths are 2.66 Å. There are a spread of Cr–Ga bond distances ranging from 2.51–2.76 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 5-coordinate geometry to four Hf, two equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.62 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to three Hf, four equivalent Cr, and two equivalent Ga atoms. Both Ga–Ga bond lengths are 2.83 Å. In the third Ga site, Ga is bonded in a 12-coordinate geometry to four Hf and four equivalent Cr atoms. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to five Hf and five Ga atoms. There are one shorter (2.55 Å) and one longer (2.77 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Cr12Ni7O48 by Materials Project

Li9Cr12Ni7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent NiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.09–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one NiO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 66–71°. There are a spread of Li–O bond distances ranging from 2.13–2.25 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one NiO6 octahedra, and corners with six CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–73°. There are a spread of Li–O bond distances ranging from 2.10–2.31 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two NiO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 66°. There are a spread of Li–O bond distances ranging from 2.12–2.25 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent NiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.19 Å. There are twelve inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–61°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three NiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Cr–O bond distances ranging from 1.63–1.70 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three NiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–59°. There are a spread of Cr–O bond distances ranging from 1.63–1.70 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three NiO6 octahedra, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–57°. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. In the fifth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. In the sixth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three LiO6 octahedra and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–60°. There are a spread of Cr–O bond distances ranging from 1.66–1.73 Å. In the seventh Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three NiO6 octahedra and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–58°. There is one shorter (1.66 Å) and three longer (1.68 Å) Cr–O bond length. In the eighth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. In the ninth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three NiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. In the tenth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–59°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the eleventh Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, and a cornercorner with one LiO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 28–58°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the twelfth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–61°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. There are seven inequivalent Ni+2.14+ sites. In the first Ni+2.14+ site, Ni+2.14+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.01–2.35 Å. In the second Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ni–O bond distances ranging from 2.04–2.09 Å. In the third Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.10 Å. In the fourth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.16 Å. In the fifth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ni–O bond distances ranging from 2.03–2.14 Å. In the sixth Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ni–O bond distances ranging from 2.03–2.14 Å. In the seventh Ni+2.14+ site, Ni+2.14+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ni–O bond distances ranging from 2.03–2.09 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr6+, and one Ni+2.14+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3CuO8 by Materials Project

Li2Cr3CuO8 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 CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.96–1.98 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CuO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. There are twelve inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.03 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.00 Å. In the seventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the eighth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–1.99 Å. In the ninth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. In the tenth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.00 Å. In the eleventh Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.97–2.04 Å. In the twelfth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CuO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.04 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.05 Å. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.05 Å. In the third Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.01–2.10 Å. In the fourth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CrO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.00–2.07 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+, two Cr4+, and one Cu2+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form a mixture of distorted corner and edge-sharing OLiCr2Cu trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with two OLiCr3 trigonal pyramids and edges with two OLiCr2Cu trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with three OLiCr3 trigonal pyramids and edges with two OLiCr2Cu trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form distorted corner-sharing OLiCr3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with three OLiCr2Cu trigonal pyramids and edges with two OLiCr3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with two OLiCr3 trigonal pyramids and edges with two OLiCr2Cu trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-first O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with three OLiCr2Cu trigonal pyramids and edges with two OLiCr3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Cr4+ atoms to form distorted OLiCr3 trigonal pyramids that share corners with four OLiCr3 trigonal pyramids and an edgeedge with one OLiCr2Cu trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the twenty-ninth O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted OLiCr2Cu trigonal pyramids that share corners with two OLiCr2Cu trigonal pyramids and an edgeedge with one OLiCr3 trigonal pyramid. In the thirtieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr4+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr4+, and one Cu2+ atom. In the thirty-second O2- site, O2- is bonded to one Li1+, two Cr4+, and one Cu2+ atom to form distorted corner-sharing OLiCr2Cu trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3As by Materials Project

Cr3As is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded to four equivalent Cr and four equivalent As atoms to form a mixture of distorted edge, corner, and face-sharing CrCr4As4 tetrahedra. All Cr–Cr bond lengths are 2.50 Å. All Cr–As bond lengths are 2.50 Å. In the second Cr site, Cr is bonded in a 8-coordinate geometry to eight equivalent Cr and six equivalent As atoms. All Cr–As bond lengths are 2.89 Å. As is bonded in a distorted body-centered cubic geometry to fourteen Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCr4GaC2 by Materials Project

Cr4GaAlC2 is H-Phase-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Ga and three equivalent C atoms. All Cr–Ga bond lengths are 2.65 Å. All Cr–C bond lengths are 1.97 Å. In the second Cr site, Cr is bonded in a 3-coordinate geometry to three equivalent Al and three equivalent C atoms. All Cr–Al bond lengths are 2.66 Å. All Cr–C bond lengths are 1.96 Å. Ga is bonded to six equivalent Cr and six equivalent Ga atoms to form distorted GaCr6Ga6 cuboctahedra that share corners with six equivalent GaCr6Ga6 cuboctahedra, corners with six equivalent CCr6 octahedra, edges with six equivalent GaCr6Ga6 cuboctahedra, edges with six equivalent CCr6 octahedra, and faces with six equivalent GaCr6Ga6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Ga–Ga bond lengths are 2.85 Å. Al is bonded to six equivalent Cr and six equivalent Al atoms to form AlAl6Cr6 cuboctahedra that share corners with six equivalent AlAl6Cr6 cuboctahedra, corners with six equivalent CCr6 octahedra, edges with six equivalent AlAl6Cr6 cuboctahedra, edges with six equivalent CCr6 octahedra, and faces with six equivalent AlAl6Cr6 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. All Al–Al bond lengths are 2.85 Å. C is bonded to six Cr atoms to form CCr6 octahedra that share corners with three equivalent GaCr6Ga6 cuboctahedra, corners with three equivalent AlAl6Cr6 cuboctahedra, edges with three equivalent GaCr6Ga6 cuboctahedra, edges with three equivalent AlAl6Cr6 cuboctahedra, and edges with six equivalent CCr6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr20(WC2)3 by Materials Project

Cr20(WC2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent W sites. In the first W site, W is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All W–Cr bond lengths are 2.60 Å. In the second W site, W is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All W–Cr bond lengths are 2.50 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to one W and three equivalent C atoms to form a mixture of distorted corner and edge-sharing CrWC3 tetrahedra. All Cr–C bond lengths are 2.10 Å. In the second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. Both Cr–C bond lengths are 2.15 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗