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DOE OSTI2020

Materials Data on Li2AlCr2SbO8 by Materials Project

Li2Cr2AlSbO8 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent SbO6 octahedra, corners with four AlO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is one shorter (1.97 Å) and three longer (1.98 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There is three shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with six AlO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.97–1.99 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three AlO6 octahedra, corners with three equivalent SbO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 63–67°. There is one shorter (1.82 Å) and three longer (1.97 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three CrO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one AlO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 1.77–1.97 Å. In the sixth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.79–1.97 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three CrO6 octahedra, corners with three equivalent SbO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two AlO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Li–O bond distances ranging from 1.77–1.98 Å. In the eighth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–1.98 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with three CrO6 octahedra, corners with three equivalent SbO6 octahedra, and edges with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 62–64°. There are a spread of Li–O bond distances ranging from 1.77–1.98 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with eight CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. All Li–O bond lengths are 1.97 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three AlO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 59–60°. There is three shorter (1.97 Å) and one longer (1.99 Å) Li–O bond length. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two AlO6 octahedra, corners with three equivalent SbO6 octahedra, and corners with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.96–1.99 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 SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.07 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.95–2.06 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.07 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.07 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.07 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the eighth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the ninth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the tenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the twelfth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.90–2.02 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.90–2.02 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Al–O bond distances ranging from 1.84–2.01 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Al–O bond distances ranging from 1.87–2.04 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SbO6 octahedra, edges with four AlO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Fe3Cu3(TeO8)2 by Materials Project

Li4Fe3Cu3(TeO8)2 is Hausmannite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four CuO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Li–O bond distances ranging from 1.87–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent TeO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Li–O bond distances ranging from 1.88–2.16 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent TeO6 octahedra, corners with four FeO6 octahedra, and corners with five CuO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with four equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–O bond distances ranging from 1.99–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one TeO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cu–O bond distances ranging from 1.89–2.40 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one TeO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cu–O bond distances ranging from 1.92–2.23 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Te–O bond distances ranging from 1.96–2.03 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent CuO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Te–O bond distances ranging from 1.95–2.02 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu+2.33+, and one Te6+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Cu+2.33+, and one Te6+ atom to form distorted OLiCu2Te tetrahedra that share corners with three OLiFe2Cu tetrahedra and an edgeedge with one OLiFeCu2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Cu+2.33+ atoms to form distorted OLiFeCu2 tetrahedra that share corners with three equivalent OLiFeCu2 tetrahedra, a cornercorner with one OLiFe2Te trigonal pyramid, and an edgeedge with one OLiCu2Te tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two equivalent Cu+2.33+ atoms to form corner-sharing OLiFeCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Cu+2.33+ atom to form OLiFe2Cu tetrahedra that share corners with three equivalent OLiFe2Cu tetrahedra and corners with two equivalent OLiFe2Te trigonal pyramids. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Cu+2.33+, and one Te6+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Cu+2.33+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Fe3+, one Cu+2.33+, and one Te6+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Cu+2.33+ atom to form distorted OLiFe2Cu tetrahedra that share corners with four OLiCu2Te tetrahedra and an edgeedge with one OLiFe2Te trigonal pyramid. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, one Cu+2.33+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Fe3+, and one Te6+ atom to form distorted OLiFe2Te trigonal pyramids that share corners with three OLiFeCu2 tetrahedra and an edgeedge with one OLiFe2Cu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3Co3(WO8)2 by Materials Project

Li4Cr3Co3(WO8)2 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four CrO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There is one shorter (1.96 Å) and three longer (1.97 Å) Li–O bond length. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one CrO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 1.82–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent CrO6 octahedra, corners with three equivalent WO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.82–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with four CoO6 octahedra, and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent CoO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of W–O bond distances ranging from 1.85–2.08 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. There are two 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 WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.12 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, edges with four equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Cr–O bond distances ranging from 1.96–2.12 Å. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four equivalent CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Co–O bond distances ranging from 1.90–2.04 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one WO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Co–O bond distances ranging from 1.94–2.24 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, one Cr3+, and one Co+2.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one W6+, and two equivalent Cr3+ atoms to form distorted OLiCr2W tetrahedra that share corners with four OLiCr2Co tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, and edges with three OLiCr2Co tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Co+2.33+ atom to form distorted OLiCr2Co tetrahedra that share corners with three equivalent OLiCr2Co tetrahedra, corners with two equivalent OLiCrCoW trigonal pyramids, and edges with three OLiCr2W tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Cr3+, and one Co+2.33+ atom to form corner-sharing OLiCr2Co tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Co+2.33+ atoms to form corner-sharing OLiCrCo2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one W6+, one Cr3+, and one Co+2.33+ atom to form distorted OLiCrCoW tetrahedra that share corners with four OLiCr2W tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, and edges with three OLiCr2W tetrahedra. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two equivalent Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two equivalent Co+2.33+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one W6+, one Cr3+, and one Co+2.33+ atom to form distorted OLiCrCoW trigonal pyramids that share corners with three OLiCr2Co tetrahedra, a cornercorner with one OLiCrCoW trigonal pyramid, and edges with two OLiCrCoW trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Cr3+, and two equivalent Co+2.33+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with six OLiCr2W tetrahedra and edges with two equivalent OLiCrCoW trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, one Cr3+, and one Co+2.33+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one W6+, and two equivalent Co+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Fe3Co5O24 by Materials Project

Sr6Ca2Fe3Co5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.75 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent CaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.75 Å. Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.75 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.91–2.01 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.94–2.00 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.87–2.01 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.84–1.93 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.85–1.94 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent CaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.84–2.04 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the second O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the third O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the fourth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Co atoms. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twelve OSr3CaCo2 octahedra, edges with four OSr4FeCo octahedra, and faces with two equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O site, O is bonded to four Sr, one Fe, and one Co atom to form distorted OSr4FeCo octahedra that share corners with twelve OSr3CaCo2 octahedra, edges with four OSr4Fe2 octahedra, and faces with two equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, and two Fe atoms. In the eighth O site, O is bonded in a distorted linear geometry to two equivalent Sr, two equivalent Ca, one Fe, and one Co atom. In the ninth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with ten OSr3CaFe2 octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the tenth O site, O is bonded to four Sr and two Co atoms to form distorted OSr4Co2 octahedra that share corners with ten OSr3CaFe2 octahedra, edges with four OSr4FeCo octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eleventh O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with six OSr3CaFe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the twelfth O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with six OSr3CaFe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirteenth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with fourteen OSr3CaFe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with two OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourteenth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, one Fe, and one Co atom. In the fifteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with six OSr3CaCo2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the sixteenth O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with ten OSr3CaFe2 octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with four OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca2Co3CuO12 by Materials Project

Sr2Ca2Co3CuO12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.76 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.74–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.75 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.73 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.63–2.72 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.68–2.75 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CuO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.62–2.74 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Co–O bond distances ranging from 1.87–1.95 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.89–1.93 Å. Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.93–1.97 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Sr, two Ca, one Co, and one Cu atom to form distorted OSr2Ca2CoCu octahedra that share corners with fourteen OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2CoCu octahedra, and faces with six OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the second O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Co atoms. In the third O site, O is bonded to two Sr, two Ca, one Co, and one Cu atom to form distorted OSr2Ca2CoCu octahedra that share corners with fourteen OSr2Ca2Co2 octahedra, edges with two equivalent OSr2Ca2CoCu octahedra, and faces with six OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fourth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Co atoms. In the fifth O site, O is bonded to three Sr, one Ca, one Co, and one Cu atom to form distorted OSr3CaCoCu octahedra that share corners with sixteen OSr2Ca2Co2 octahedra, edges with four OSr3CaCoCu octahedra, and faces with six OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the sixth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, one Co, and one Cu atom. In the seventh O site, O is bonded to three Sr, one Ca, and two Co atoms to form distorted OSr3CaCo2 octahedra that share corners with sixteen OSr2Ca2Cu2 octahedra, edges with four OSr3CaCoCu octahedra, and faces with six OSr2Ca2Co2 octahedra. The corner-sharing octahedra tilt angles range from 2–61°. In the eighth O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Co atoms. In the ninth O site, O is bonded to two Sr, two Ca, and two equivalent Cu atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with ten OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the tenth O site, O is bonded to two Sr, two Ca, and two equivalent Cu atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with ten OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with six OSr2Ca2CoCu octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eleventh O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with two equivalent OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the twelfth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with two equivalent OSr3CaCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with six OSr2Ca2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the fourteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Cu2 octahedra, and faces with six OSr2Ca2CoCu octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the fifteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with two equivalent OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixteenth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with eighteen OSr2Ca2Cu2 octahedra, edges with four OSr2Ca2Co2 octahedra, and faces with two equivalent OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Sm2V5Cr3O24 by Materials Project

Sm2La6V5Cr3O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five VO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.75–2.82 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.84 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three CrO6 octahedra, and faces with five VO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.83 Å. There are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.96–2.00 Å. In the third V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.96–2.00 Å. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of V–O bond distances ranging from 1.96–2.01 Å. There are three inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.93 Å) and four longer (1.98 Å) Cr–O bond length. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+3.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+3.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr+2.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V+3.20+, and one Cr+2.67+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V+3.20+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr+2.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V+3.20+, and one Cr+2.67+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V+3.20+, and one Cr+2.67+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V+3.20+, and one Cr+2.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V+3.20+, and one Cr+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V+3.20+, and one Cr+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V+3.20+, and one Cr+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V+3.20+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V+3.20+, and one Cr+2.67+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V+3.20+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+3.20+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr+2.67+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V+3.20+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one V+3.20+, and one Cr+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca2Fe3CoO12 by Materials Project

Sr2Ca2Fe3CoO12 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.77 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.73–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.77 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent CaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with six CaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.77 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.67–2.75 Å. In the second Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four CaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.73 Å. In the third Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.75 Å. In the fourth Ca site, Ca is bonded to twelve O atoms to form CaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight CaO12 cuboctahedra, faces with two equivalent CaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.70–2.74 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.98 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Fe–O bond distances ranging from 1.91–1.99 Å. Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four FeO6 octahedra, faces with four SrO12 cuboctahedra, and faces with four CaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with twelve OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with two equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with two equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fourth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the fifth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two equivalent Fe atoms. In the sixth O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with ten OSr2Ca2Fe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the seventh O site, O is bonded to two Sr, two Ca, and two equivalent Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with fourteen OSr2Ca2Fe2 octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with two equivalent OSr3CaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O site, O is bonded to two Sr, two Ca, and two equivalent Co atoms to form distorted OSr2Ca2Co2 octahedra that share corners with six OSr2Ca2Co2 octahedra, edges with four OSr2Ca2Fe2 octahedra, and faces with four OSrCa3FeCo octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the ninth O site, O is bonded to three Sr, one Ca, and two Fe atoms to form distorted OSr3CaFe2 octahedra that share corners with twelve OSr2Ca2Fe2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with three OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the tenth O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form distorted OSr3CaFeCo octahedra that share corners with twelve OSr2Ca2Fe2 octahedra, edges with four OSr3CaFe2 octahedra, and faces with four OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eleventh O site, O is bonded in a distorted linear geometry to one Sr, three Ca, and two Fe atoms. In the twelfth O site, O is bonded to one Sr, three Ca, one Fe, and one Co atom to form distorted OSrCa3FeCo octahedra that share corners with eight OSr2Ca2Fe2 octahedra, edges with two equivalent OSrCa3FeCo octahedra, and faces with four OSr2Ca2Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the thirteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the fourteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, and two Fe atoms. In the fifteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom. In the sixteenth O site, O is bonded in a distorted linear geometry to two Sr, two Ca, one Fe, and one Co atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr6Co5(CuO8)3 by Materials Project

Ba2Sr6Co5(CuO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.76–2.86 Å. There are three inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.80 Å. In the second Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.78 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with three CuO6 octahedra, and faces with five CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.76–2.85 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.81–2.05 Å. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.86–2.01 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.86–2.00 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.82–2.14 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Co–O bond distances ranging from 1.81–2.08 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four CuO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.97–2.03 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with two equivalent CuO6 octahedra, corners with four CoO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Cu–O bond distances ranging from 1.96–2.07 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the second O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the third O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the fourth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two Co atoms. In the fifth O site, O is bonded to four Sr and two Cu atoms to form distorted OSr4Cu2 octahedra that share corners with six OBaSr3Co2 octahedra, edges with two equivalent OSr4CoCu octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the sixth O site, O is bonded to four Sr, one Co, and one Cu atom to form distorted OSr4CoCu octahedra that share corners with six OBaSr3Co2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the seventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with ten OBaSr3Co2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the eighth O site, O is bonded to two equivalent Ba, two equivalent Sr, one Co, and one Cu atom to form distorted OBa2Sr2CoCu octahedra that share corners with ten OBaSr3Co2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the tenth O site, O is bonded in a distorted linear geometry to four Sr and two Co atoms. In the eleventh O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with twelve OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with two equivalent OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the twelfth O site, O is bonded to two equivalent Ba, two equivalent Sr, and two Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with twelve OBaSr3Cu2 octahedra, edges with four OBa2Sr2CoCu octahedra, and faces with two equivalent OBaSr3Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the thirteenth O site, O is bonded to one Ba, three Sr, and two Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with six OBaSr3Cu2 octahedra, edges with four OBaSr3CoCu octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–61°. In the fourteenth O site, O is bonded to one Ba, three Sr, one Co, and one Cu atom to form distorted OBaSr3CoCu octahedra that share corners with ten OBaSr3CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with four OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the fifteenth O site, O is bonded to one Ba, three Sr, and two Co atoms to form distorted OBaSr3Co2 octahedra that share corners with fourteen OBaSr3CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with two OBa2Sr2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the sixteenth O site, O is bonded in a 6-coordinate geometry to one Ba, three Sr, and two Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Sm2Cr5(FeO8)3 by Materials Project

Sm2La6Cr5(FeO8)3 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.75–2.77 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.79 Å. There are five 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 FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four FeO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.96 Å) and two longer (1.97 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.96 Å) and two longer (1.97 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Fe–O bond distances ranging from 1.95–1.97 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Fe3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one Cr3+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one Cr3+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Fe3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Sm2V3Cr5O24 by Materials Project

Sm2La6V3Cr5O24 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.74–2.80 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.83 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight LaO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with three VO6 octahedra, and faces with five CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.82 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of V–O bond distances ranging from 1.95–2.00 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 1°. There are a spread of V–O bond distances ranging from 1.95–2.01 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.95–2.02 Å. There are five 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 VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four VO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.99 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with two equivalent SmO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.95–1.98 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two V3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two V3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, one V3+, and one Cr3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sm3+, two equivalent La3+, and two Cr3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+, one V3+, and one Cr3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two V3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one V3+, and one Cr3+ atom. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2(ZnGa)3 by Materials Project

Zr2(ZnGa)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Zr is bonded to six Zn and six Ga atoms to form ZrZn6Ga6 cuboctahedra that share corners with twelve equivalent ZrZn6Ga6 cuboctahedra, edges with twelve ZnZr4Zn4Ga4 cuboctahedra, edges with twelve GaZr4Zn6Ga2 cuboctahedra, faces with six equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Zn4Ga4 cuboctahedra, and faces with six GaZr4Zn6Ga2 cuboctahedra. There are a spread of Zr–Zn bond distances ranging from 2.87–2.92 Å. There are two shorter (2.86 Å) and four longer (2.87 Å) Zr–Ga bond lengths. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Ga atoms to form ZnZr4Zn4Ga4 cuboctahedra that share corners with four equivalent ZnZr4Zn4Ga4 cuboctahedra, corners with eight equivalent GaZr4Zn4Ga4 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with eight equivalent ZnZr4Ga8 cuboctahedra, edges with eight equivalent GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six GaZr4Zn6Ga2 cuboctahedra, and faces with eight ZnZr4Zn4Ga4 cuboctahedra. All Zn–Zn bond lengths are 2.87 Å. All Zn–Ga bond lengths are 2.86 Å. In the second Zn site, Zn is bonded to four equivalent Zr and eight Ga atoms to form ZnZr4Ga8 cuboctahedra that share corners with twelve ZnZr4Ga8 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with eight equivalent ZnZr4Zn4Ga4 cuboctahedra, edges with eight equivalent GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Ga8 cuboctahedra, and faces with eight GaZr4Zn6Ga2 cuboctahedra. There are four shorter (2.87 Å) and four longer (2.92 Å) Zn–Ga bond lengths. In the third Zn site, Zn is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Ga atoms to form ZnZr4Zn4Ga4 cuboctahedra that share corners with twelve ZnZr4Ga8 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with sixteen GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with four equivalent GaZr4Zn6Ga2 cuboctahedra, and faces with ten ZnZr4Zn4Ga4 cuboctahedra. All Zn–Ga bond lengths are 2.85 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to four equivalent Zr, six Zn, and two equivalent Ga atoms to form distorted GaZr4Zn6Ga2 cuboctahedra that share corners with twelve equivalent GaZr4Zn6Ga2 cuboctahedra, edges with four equivalent GaZr4Zn4Ga4 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with twelve ZnZr4Zn4Ga4 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Zn4Ga4 cuboctahedra, and faces with eight GaZr4Zn6Ga2 cuboctahedra. Both Ga–Ga bond lengths are 2.94 Å. In the second Ga site, Ga is bonded to four equivalent Zr, four equivalent Zn, and four equivalent Ga atoms to form distorted GaZr4Zn4Ga4 cuboctahedra that share corners with four equivalent GaZr4Zn4Ga4 cuboctahedra, corners with eight equivalent ZnZr4Zn4Ga4 cuboctahedra, edges with eight equivalent ZrZn6Ga6 cuboctahedra, edges with eight equivalent ZnZr4Zn4Ga4 cuboctahedra, edges with eight equivalent GaZr4Zn6Ga2 cuboctahedra, faces with four equivalent ZrZn6Ga6 cuboctahedra, faces with six ZnZr4Zn4Ga4 cuboctahedra, and faces with eight GaZr4Zn6Ga2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Sr3Nb10O30 by Materials Project

Ba2Sr3Nb10O30 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. There are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–3.14 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.91 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra and faces with eight NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.94 Å. There are ten inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–37°. There are a spread of Nb–O bond distances ranging from 1.87–2.21 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 8–39°. There are a spread of Nb–O bond distances ranging from 1.89–2.19 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of Nb–O bond distances ranging from 1.89–2.21 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–47°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–47°. There are a spread of Nb–O bond distances ranging from 1.88–2.21 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 7–39°. There are a spread of Nb–O bond distances ranging from 1.89–2.18 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–42°. There are a spread of Nb–O bond distances ranging from 1.86–2.22 Å. In the ninth Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–42°. There are a spread of Nb–O bond distances ranging from 1.86–2.21 Å. In the tenth Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of Nb–O bond distances ranging from 1.84–2.25 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Sr2+, and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb5+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Nb5+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Nb5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Nb5+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Sr2+, and two equivalent Nb5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+ and two equivalent Nb5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and two equivalent Nb5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Nb5+ atoms. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2(InSn)3 by Materials Project

Dy2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Dy is bonded to six In and six Sn atoms to form DyIn6Sn6 cuboctahedra that share corners with twelve equivalent DyIn6Sn6 cuboctahedra, edges with twelve InDy4In2Sn6 cuboctahedra, edges with twelve SnDy4In4Sn4 cuboctahedra, faces with six equivalent DyIn6Sn6 cuboctahedra, faces with six InDy4In2Sn6 cuboctahedra, and faces with six SnDy4In4Sn4 cuboctahedra. There are four shorter (3.31 Å) and two longer (3.32 Å) Dy–In bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.29–3.31 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Dy, two equivalent In, and six Sn atoms to form distorted InDy4In2Sn6 cuboctahedra that share corners with twelve equivalent InDy4In2Sn6 cuboctahedra, edges with four equivalent InDy4In4Sn4 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with twelve SnDy4In4Sn4 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six SnDy4In4Sn4 cuboctahedra, and faces with eight InDy4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.30 Å. There are two shorter (3.30 Å) and four longer (3.31 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent Dy, four equivalent In, and four equivalent Sn atoms to form distorted InDy4In4Sn4 cuboctahedra that share corners with four equivalent InDy4In4Sn4 cuboctahedra, corners with eight equivalent SnDy4In4Sn4 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with eight equivalent InDy4In2Sn6 cuboctahedra, edges with eight equivalent SnDy4In4Sn4 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six SnDy4In4Sn4 cuboctahedra, and faces with eight InDy4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.31 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Dy, four equivalent In, and four equivalent Sn atoms to form distorted SnDy4In4Sn4 cuboctahedra that share corners with four equivalent SnDy4In4Sn4 cuboctahedra, corners with eight equivalent InDy4In4Sn4 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with eight equivalent InDy4In2Sn6 cuboctahedra, edges with eight equivalent SnDy4In8 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six InDy4In2Sn6 cuboctahedra, and faces with eight SnDy4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded to four equivalent Dy and eight In atoms to form SnDy4In8 cuboctahedra that share corners with twelve SnDy4In8 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with eight equivalent InDy4In2Sn6 cuboctahedra, edges with eight equivalent SnDy4In4Sn4 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with six SnDy4In8 cuboctahedra, and faces with eight InDy4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Dy, four equivalent In, and four equivalent Sn atoms to form distorted SnDy4In4Sn4 cuboctahedra that share corners with twelve SnDy4In8 cuboctahedra, edges with eight equivalent DyIn6Sn6 cuboctahedra, edges with sixteen InDy4In2Sn6 cuboctahedra, faces with four equivalent DyIn6Sn6 cuboctahedra, faces with four equivalent InDy4In2Sn6 cuboctahedra, and faces with ten SnDy4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3Si2Ni3 by Materials Project

Fe3Ni3Si2 is alpha La-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Fe, six Ni, and four equivalent Si atoms to form FeFe2Si4Ni6 cuboctahedra that share corners with twelve equivalent FeFe2Si4Ni6 cuboctahedra, edges with four equivalent FeFe4Si4Ni4 cuboctahedra, edges with eight equivalent SiFe6Ni6 cuboctahedra, edges with twelve NiFe4Si4Ni4 cuboctahedra, faces with four equivalent SiFe6Ni6 cuboctahedra, faces with six NiFe4Si4Ni4 cuboctahedra, and faces with eight FeFe2Si4Ni6 cuboctahedra. Both Fe–Fe bond lengths are 2.45 Å. There are a spread of Fe–Ni bond distances ranging from 2.49–2.54 Å. All Fe–Si bond lengths are 2.51 Å. In the second Fe site, Fe is bonded to four equivalent Fe, four equivalent Ni, and four equivalent Si atoms to form FeFe4Si4Ni4 cuboctahedra that share corners with four equivalent FeFe4Si4Ni4 cuboctahedra, corners with eight equivalent NiFe4Si4Ni4 cuboctahedra, edges with eight equivalent FeFe2Si4Ni6 cuboctahedra, edges with eight equivalent NiFe4Si4Ni4 cuboctahedra, edges with eight equivalent SiFe6Ni6 cuboctahedra, faces with four equivalent SiFe6Ni6 cuboctahedra, faces with six NiFe4Si4Ni4 cuboctahedra, and faces with eight FeFe2Si4Ni6 cuboctahedra. All Fe–Ni bond lengths are 2.51 Å. All Fe–Si bond lengths are 2.54 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Fe, four equivalent Ni, and four equivalent Si atoms to form NiFe4Si4Ni4 cuboctahedra that share corners with four equivalent NiFe4Si4Ni4 cuboctahedra, corners with eight equivalent FeFe4Si4Ni4 cuboctahedra, edges with eight equivalent FeFe2Si4Ni6 cuboctahedra, edges with eight equivalent NiFe8Si4 cuboctahedra, edges with eight equivalent SiFe6Ni6 cuboctahedra, faces with four equivalent SiFe6Ni6 cuboctahedra, faces with six FeFe2Si4Ni6 cuboctahedra, and faces with eight NiFe4Si4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.51 Å. All Ni–Si bond lengths are 2.51 Å. In the second Ni site, Ni is bonded to eight Fe and four equivalent Si atoms to form NiFe8Si4 cuboctahedra that share corners with twelve NiFe8Si4 cuboctahedra, edges with eight equivalent FeFe2Si4Ni6 cuboctahedra, edges with eight equivalent NiFe4Si4Ni4 cuboctahedra, edges with eight equivalent SiFe6Ni6 cuboctahedra, faces with four equivalent SiFe6Ni6 cuboctahedra, faces with six NiFe8Si4 cuboctahedra, and faces with eight FeFe2Si4Ni6 cuboctahedra. All Ni–Si bond lengths are 2.48 Å. In the third Ni site, Ni is bonded to four equivalent Fe, four equivalent Ni, and four equivalent Si atoms to form NiFe4Si4Ni4 cuboctahedra that share corners with twelve NiFe8Si4 cuboctahedra, edges with eight equivalent SiFe6Ni6 cuboctahedra, edges with sixteen FeFe2Si4Ni6 cuboctahedra, faces with four equivalent FeFe2Si4Ni6 cuboctahedra, faces with four equivalent SiFe6Ni6 cuboctahedra, and faces with ten NiFe4Si4Ni4 cuboctahedra. All Ni–Si bond lengths are 2.46 Å. Si is bonded to six Fe and six Ni atoms to form SiFe6Ni6 cuboctahedra that share corners with twelve equivalent SiFe6Ni6 cuboctahedra, edges with twelve FeFe2Si4Ni6 cuboctahedra, edges with twelve NiFe4Si4Ni4 cuboctahedra, faces with six FeFe2Si4Ni6 cuboctahedra, faces with six NiFe4Si4Ni4 cuboctahedra, and faces with six equivalent SiFe6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2Lu10O18 by Materials Project

SrCa2Lu10O18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.80 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.90 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.80 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.85 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.79 Å. There are twenty inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Lu–O bond distances ranging from 2.16–2.44 Å. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–O bond distances ranging from 2.15–2.43 Å. In the third Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Lu–O bond distances ranging from 2.20–2.28 Å. In the fourth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.19–2.30 Å. In the fifth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.17–2.30 Å. In the sixth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Lu–O bond distances ranging from 2.20–2.31 Å. In the seventh Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Lu–O bond distances ranging from 2.11–2.45 Å. In the eighth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Lu–O bond distances ranging from 2.15–2.35 Å. In the ninth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Lu–O bond distances ranging from 2.10–2.46 Å. In the tenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Lu–O bond distances ranging from 2.13–2.36 Å. In the eleventh Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Lu–O bond distances ranging from 2.15–2.34 Å. In the twelfth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Lu–O bond distances ranging from 2.13–2.36 Å. In the thirteenth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.28–2.58 Å. In the fourteenth Lu3+ site, Lu3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Lu–O bond distances ranging from 2.29–2.56 Å. In the fifteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Lu–O bond distances ranging from 2.19–2.29 Å. In the sixteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.13–2.41 Å. In the seventeenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Lu–O bond distances ranging from 2.14–2.41 Å. In the eighteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Lu–O bond distances ranging from 2.16–2.31 Å. In the nineteenth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Lu–O bond distances ranging from 2.17–2.29 Å. In the twentieth Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Lu–O bond distances ranging from 2.15–2.30 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, corners with four OSrLu3 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and an edgeedge with one OSrLu3 trigonal pyramid. In the second O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, a cornercorner with one OLu4 trigonal pyramid, edges with two equivalent OCa2Lu3 square pyramids, and edges with four OCa2Lu3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, corners with three OLu4 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, and edges with four OCa2Lu3 trigonal bipyramids. In the fourth O2- site, O2- is bonded to five Lu3+ atoms to form OLu5 square pyramids that share corners with four OLu5 trigonal bipyramids, corners with two equivalent OSrLu3 trigonal pyramids, edges with two equivalent OLu5 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the fifth O2- site, O2- is bonded to five Lu3+ atoms to form OLu5 square pyramids that share corners with four OLu5 trigonal bipyramids, corners with two equivalent OSrLu3 trigonal pyramids, edges with two equivalent OLu5 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form OCa2Lu3 square pyramids that share corners with four OCa2Lu3 trigonal bipyramids, corners with four OSrLu3 trigonal pyramids, edges with two equivalent OCa2Lu3 square pyramids, edges with four OCa2Lu3 trigonal bipyramids, and an edgeedge with one OSrLu3 trigonal pyramid. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OLu4 trigonal pyramids, edges with three OCa2Lu3 square pyramids, edges with three OCa2Lu3 trigonal bipyramids, and an edgeedge with one OLu4 trigonal pyramid. In the eighth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OLu4 trigonal pyramids, edges with three OCa2Lu3 square pyramids, edges with three OCa2Lu3 trigonal bipyramids, and an edgeedge with one OLu4 trigonal pyramid. In the ninth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OSrLu3 trigonal pyramids, edges with three OCa2Lu3 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to two equivalent Ca2+ and three Lu3+ atoms to form distorted OCa2Lu3 trigonal bipyramids that share corners with two equivalent OCa2Lu3 square pyramids, corners with two equivalent OCa2Lu3 trigonal bipyramids, corners with three OSrLu3 trigonal pyramids, edges with three OCa2Lu3 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded to five Lu3+ atoms to form distorted OLu5 trigonal bipyramids that share corners with two equivalent OLu5 square pyramids, corners with two equivalent OLu5 trigonal bipyramids, edges with three OLu5 square pyramids, edges with three OLu5 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to five Lu3+ atoms to form distorted OLu5 trigonal bipyramids that share corners with two equivalent OLu5 square pyramids, corners with two equivalent OLu5 trigonal bipyramids, a cornercorner with one OSrLu3 trigonal pyramid, edges with three OCa2Lu3 square pyramids, edges with three OLu5 trigonal bipyramids, and edges with two equivalent OLu4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 trigonal pyramids that share a cornercorner with one OCa2Lu3 square pyramid, corners with four OCa2Lu3 trigonal bipyramids, corners with two equivalent OLu4 trigonal pyramids, edges with two equivalent OLu5 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the fourteenth O2- site, O2- is bonded to four Lu3+ atoms to form distorted OLu4 trigonal pyramids that share a cornercorner with one OCa2Lu3 square pyramid, corners with four OCa2Lu3 trigonal bipyramids, corners with two equivalent OLu4 trigonal pyramids, edges with two equivalent OLu5 square pyramids, and edges with three OCa2Lu3 trigonal bipyramids. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and three Lu3+ atoms. In the nineteenth O2- site, O2- is bonded to one Sr2+ and three Lu3+ atoms to form distorted OSrLu3 trigonal pyramids that share corners with two equivalent OLu5 square pyramids, corners with five OCa2Lu3 trigonal bipyramids, corners with five OSrLu3 trigonal pyramids, an edgeedge with one OCa2Lu3 trigonal bipyramid, and an edgeedge with one OSrLu3 trigonal pyramid. In the twentieth O2- site, O2- is bonded to one Sr2+ and three Lu3+ atoms to form distorte

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Ho2Fe(CoO4)3 by Materials Project

Ba2Ho2Fe(CoO4)3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight HoO12 cuboctahedra, faces with two HoO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.97 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight HoO12 cuboctahedra, faces with two HoO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.80–2.92 Å. There are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to twelve O2- atoms to form HoO12 cuboctahedra that share corners with four equivalent HoO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four equivalent HoO12 cuboctahedra, and faces with eight CoO6 octahedra. There are eight shorter (2.56 Å) and four longer (2.80 Å) Ho–O bond lengths. In the second Ho3+ site, Ho3+ is bonded to twelve O2- atoms to form HoO12 cuboctahedra that share corners with four equivalent HoO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four equivalent HoO12 cuboctahedra, faces with four equivalent FeO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Ho–O bond distances ranging from 2.54–2.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent FeO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent HoO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Fe–O bond distances ranging from 1.94–2.04 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent HoO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Co–O bond distances ranging from 1.84–2.00 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent HoO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Co–O bond distances ranging from 1.79–1.99 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent HoO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Co–O bond distances ranging from 1.77–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Co+3.67+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ho3+, and two equivalent Co+3.67+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Co+3.67+ atom to form a mixture of distorted edge and corner-sharing OBa4FeCo octahedra. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Co+3.67+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the seventh O2- site, O2- is bonded in a linear geometry to four equivalent Ho3+ and two Co+3.67+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to four equivalent Ho3+, one Fe3+, and one Co+3.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMg6Cr by Materials Project

Mg6CeCr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Cr atoms to form MgCe2Mg8Cr2 cuboctahedra that share corners with four equivalent CeMg10Cr2 cuboctahedra, corners with four equivalent CrCe2Mg10 cuboctahedra, corners with ten equivalent MgCe2Mg8Cr2 cuboctahedra, edges with two equivalent CeMg10Cr2 cuboctahedra, edges with two equivalent CrCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.07–3.22 Å. There are one shorter (3.30 Å) and one longer (3.31 Å) Mg–Ce bond lengths. There are one shorter (3.24 Å) and one longer (3.37 Å) Mg–Cr bond lengths. In the second Mg site, Mg is bonded to eight Mg, two equivalent Ce, and two equivalent Cr atoms to form distorted MgCe2Mg8Cr2 cuboctahedra that share corners with eighteen MgCe2Mg8Cr2 cuboctahedra, edges with four equivalent CeMg10Cr2 cuboctahedra, edges with four equivalent CrCe2Mg10 cuboctahedra, edges with ten MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–3.41 Å. Both Mg–Ce bond lengths are 3.22 Å. Both Mg–Cr bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form distorted MgCe2Mg10 cuboctahedra that share corners with eighteen MgCe2Mg8Cr2 cuboctahedra, edges with four equivalent CeMg10Cr2 cuboctahedra, edges with fourteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with six equivalent CrCe2Mg10 cuboctahedra, and faces with twelve MgCe2Mg8Cr2 cuboctahedra. Both Mg–Mg bond lengths are 3.14 Å. Both Mg–Ce bond lengths are 3.25 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cr atoms to form distorted MgMg10Cr2 cuboctahedra that share corners with eighteen MgCe2Mg8Cr2 cuboctahedra, edges with four equivalent CrCe2Mg10 cuboctahedra, edges with fourteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, faces with six equivalent CeMg10Cr2 cuboctahedra, and faces with twelve MgCe2Mg8Cr2 cuboctahedra. Both Mg–Cr bond lengths are 3.21 Å. Ce is bonded to ten Mg and two equivalent Cr atoms to form CeMg10Cr2 cuboctahedra that share corners with four equivalent CrCe2Mg10 cuboctahedra, corners with six equivalent CeMg10Cr2 cuboctahedra, corners with eight equivalent MgCe2Mg8Cr2 cuboctahedra, edges with two equivalent CrCe2Mg10 cuboctahedra, edges with sixteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra. Both Ce–Cr bond lengths are 3.14 Å. Cr is bonded to ten Mg and two equivalent Ce atoms to form CrCe2Mg10 cuboctahedra that share corners with four equivalent CeMg10Cr2 cuboctahedra, corners with six equivalent CrCe2Mg10 cuboctahedra, corners with eight equivalent MgCe2Mg8Cr2 cuboctahedra, edges with two equivalent CeMg10Cr2 cuboctahedra, edges with sixteen MgCe2Mg8Cr2 cuboctahedra, faces with two equivalent CeMg10Cr2 cuboctahedra, faces with two equivalent CrCe2Mg10 cuboctahedra, and faces with sixteen MgCe2Mg8Cr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Bi4Pb4Se13 by Materials Project

In2Pb4Bi4Se13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to four Se2- atoms to form InSe4 tetrahedra that share corners with four BiSe6 octahedra and corners with two equivalent InSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 72–74°. There are a spread of In–Se bond distances ranging from 2.61–2.67 Å. In the second In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent BiSe6 octahedra, edges with two equivalent InSe6 octahedra, and edges with six BiSe6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.68 Å) and four longer (2.90 Å) In–Se bond lengths. In the third In3+ site, In3+ is bonded to six Se2- atoms to form InSe6 octahedra that share corners with four equivalent BiSe6 octahedra, corners with four equivalent PbSe7 pentagonal bipyramids, edges with two equivalent InSe6 octahedra, and edges with six BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are two shorter (2.69 Å) and four longer (2.89 Å) In–Se bond lengths. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.10–3.69 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.11–3.61 Å. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.17–3.57 Å. In the fourth Pb2+ site, Pb2+ is bonded to seven Se2- atoms to form distorted PbSe7 pentagonal bipyramids that share corners with two equivalent InSe6 octahedra, corners with six BiSe6 octahedra, edges with four BiSe6 octahedra, and faces with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 7–69°. There are a spread of Pb–Se bond distances ranging from 2.97–3.47 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one BiSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, corners with two equivalent InSe4 tetrahedra, edges with two equivalent InSe6 octahedra, edges with four BiSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–Se bond distances ranging from 2.90–3.10 Å. In the second Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent InSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, an edgeedge with one InSe6 octahedra, and edges with four BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Bi–Se bond distances ranging from 2.82–3.18 Å. In the third Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share corners with two equivalent InSe6 octahedra, an edgeedge with one InSe6 octahedra, edges with four BiSe6 octahedra, and edges with two equivalent PbSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Bi–Se bond distances ranging from 2.83–3.20 Å. In the fourth Bi3+ site, Bi3+ is bonded to six Se2- atoms to form BiSe6 octahedra that share a cornercorner with one BiSe6 octahedra, corners with two equivalent PbSe7 pentagonal bipyramids, corners with two equivalent InSe4 tetrahedra, edges with two equivalent InSe6 octahedra, edges with four BiSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–Se bond distances ranging from 2.84–3.21 Å. There are thirteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the second Se2- site, Se2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SeBiPb4 trigonal bipyramids that share corners with four SeBi3Pb2 square pyramids, an edgeedge with one SeBi3Pb2 square pyramid, and edges with two equivalent SeBiPb4 trigonal bipyramids. In the third Se2- site, Se2- is bonded to two equivalent In3+, one Pb2+, and three Bi3+ atoms to form distorted SeIn2Bi3Pb square pyramids that share corners with two equivalent SeIn2Bi3Pb square pyramids, a cornercorner with one SeIn2Bi2 tetrahedra, and edges with seven SeBi3Pb2 square pyramids. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the seventh Se2- site, Se2- is bonded in a distorted single-bond geometry to one In3+ and four Pb2+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted single-bond geometry to one In3+ and four Pb2+ atoms. In the ninth Se2- site, Se2- is bonded to two equivalent Pb2+ and three Bi3+ atoms to form distorted SeBi3Pb2 square pyramids that share a cornercorner with one SeBiPb4 square pyramid, corners with two equivalent SeIn2Bi2 tetrahedra, corners with two equivalent SeBiPb4 trigonal bipyramids, edges with four SeBi3Pb2 square pyramids, and an edgeedge with one SeBiPb4 trigonal bipyramid. In the tenth Se2- site, Se2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SeBiPb4 square pyramids that share a cornercorner with one SeBi3Pb2 square pyramid and edges with four SeBiPb4 square pyramids. In the eleventh Se2- site, Se2- is bonded to two equivalent In3+ and three Bi3+ atoms to form SeIn2Bi3 square pyramids that share corners with two equivalent SeIn2Bi3 square pyramids, a cornercorner with one SeIn2Bi2 tetrahedra, corners with two equivalent SeBiPb4 trigonal bipyramids, and edges with three equivalent SeIn2Bi3 square pyramids. In the twelfth Se2- site, Se2- is bonded to two equivalent In3+ and two Bi3+ atoms to form distorted SeIn2Bi2 tetrahedra that share corners with four SeBi3Pb2 square pyramids and corners with two equivalent SeIn2Bi2 tetrahedra. In the thirteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to one In3+, two equivalent Pb2+, and two equivalent Bi3+ atoms.

36 MATERIALS SCIENCE↗