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DOE OSTI2020

Materials Data on Li2MnFe(BO3)2 by Materials Project

Li2MnFe(BO3)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There is one shorter (1.97 Å) and three longer (2.01 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 two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.01 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are one shorter (2.10 Å) and four longer (2.18 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are one shorter (2.10 Å) and four longer (2.18 Å) Mn–O bond lengths. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLiFe2B tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLiFe2B tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with eleven OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLiFe2B tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ti2Fe3Co3O16 by Materials Project

Li10Ti2Fe3Co3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 19–61°. There are a spread of Li–O bond distances ranging from 1.90–1.92 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 18–61°. There are a spread of Li–O bond distances ranging from 1.90–1.92 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.47 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.38 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with four FeO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.12–2.32 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.41 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent FeO6 octahedra, edges with four CoO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.11–2.30 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.40 Å. In the tenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.38 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–51°. There are a spread of Ti–O bond distances ranging from 1.93–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–51°. There are a spread of Ti–O bond distances ranging from 1.91–2.13 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 2.06–2.32 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 2.02–2.25 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Fe–O bond distances ranging from 2.03–2.23 Å. There are three inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of Co–O bond distances ranging from 2.08–2.21 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are a spread of Co–O bond distances ranging from 2.08–2.22 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 2.06–2.27 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Fe+2.67+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Fe+2.67+, and two Co2+ atoms. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom. In the fourth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, and two Co2+ atoms. In the fifth O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom to form OLi3TiFeCo octahedra that share edges with four OLi3TiFeCo octahedra and edges with two OLi3Fe2Co pentagonal pyramids. In the sixth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co2+ atoms to form OLi3TiCo2 octahedra that share edges with four OLi3TiFeCo octahedra and edges with two OLi3Fe2Co pentagonal pyramids. In the seventh O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom to form OLi3TiFeCo octahedra that share edges with four OLi3TiFeCo octahedra and edges with two OLi3Fe2Co pentagonal pyramids. In the eighth O2- site, O2- is bonded to three Li1+, two Fe+2.67+, and one Co2+ atom to form distorted edge-sharing OLi3Fe2Co pentagonal pyramids. In the ninth O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom to form OLi3TiFeCo octahedra that share edges with four OLi3TiCo2 octahedra and edges with two OLi3Fe2Co pentagonal pyramids. In the tenth O2- site, O2- is bonded to three Li1+, one Fe+2.67+, and two Co2+ atoms to form distorted edge-sharing OLi3FeCo2 pentagonal pyramids. In the eleventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom. In the twelfth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom. In the thirteenth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Fe+2.67+ atoms to form OLi3TiFe2 octahedra that share edges with four OLi3TiFeCo octahedra and edges with two OLi3Fe2Co pentagonal pyramids. In the fourteenth O2- site, O2- is bonded to three Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom to form OLi3TiFeCo octahedra that share edges with four OLi3TiCo2 octahedra and edges with two OLi3Fe2Co pentagonal pyramids. In the fifteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, and two Fe+2.67+ atoms. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Fe+2.67+, and one Co2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ti2Mn3Co3O16 by Materials Project

Li10Ti2Mn3Co3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Li–O bond distances ranging from 1.89–1.98 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–62°. There are a spread of Li–O bond distances ranging from 1.87–1.93 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.50 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.08–2.39 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.43 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.45 Å. In the eighth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.44 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.49 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.13–2.43 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.30 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two CoO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–55°. There are a spread of Ti–O bond distances ranging from 1.90–2.45 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mn–O bond distances ranging from 1.98–2.42 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Mn–O bond distances ranging from 2.01–2.49 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Mn–O bond distances ranging from 2.08–2.38 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–37°. There are a spread of Co–O bond distances ranging from 2.07–2.19 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Co–O bond distances ranging from 2.03–2.27 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Co–O bond distances ranging from 2.08–2.21 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, and two Co+2.67+ atoms. In the second O2- site, O2- is bonded to three Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom to form OLi3TiMnCo octahedra that share edges with four OLi3TiMnCo octahedra and an edgeedge with one OLi3MnCo2 pentagonal pyramid. In the third O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Mn2+, and one Co+2.67+ atom. In the fourth O2- site, O2- is bonded to three Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom to form OLi3TiMnCo octahedra that share edges with four OLi3TiMnCo octahedra and an edgeedge with one OLi3MnCo2 pentagonal pyramid. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two Mn2+, and one Co+2.67+ atom. In the seventh O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Mn2+, and two Co+2.67+ atoms. In the eighth O2- site, O2- is bonded to three Li1+, one Ti4+, and two Mn2+ atoms to form OLi3TiMn2 octahedra that share edges with four OLi3TiMnCo octahedra and an edgeedge with one OLi3MnCo2 pentagonal pyramid. In the ninth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom. In the tenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom. In the eleventh O2- site, O2- is bonded to three Li1+, one Ti4+, and two Co+2.67+ atoms to form OLi3TiCo2 octahedra that share edges with four OLi3TiMnCo octahedra and an edgeedge with one OLi3MnCo2 pentagonal pyramid. In the twelfth O2- site, O2- is bonded to three Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom to form OLi3TiMnCo octahedra that share edges with four OLi3TiMnCo octahedra and an edgeedge with one OLi3MnCo2 pentagonal pyramid. In the thirteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn2+, and two Co+2.67+ atoms to form distorted edge-sharing OLi3MnCo2 pentagonal pyramids. In the fifteenth O2- site, O2- is bonded to three Li1+, one Ti4+, one Mn2+, and one Co+2.67+ atom to form OLi3TiMnCo octahedra that share edges with four OLi3TiCo2 octahedra and an edgeedge with one OLi3MnCo2 pentagonal pyramid. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Ti4+, and two Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnFe(BO3)2 by Materials Project

Li2MnFe(BO3)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are two shorter (1.99 Å) and two longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are one shorter (1.99 Å) and three longer (2.01 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There is one shorter (1.97 Å) and three longer (2.01 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, and corners with four FeO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.02 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are one shorter (2.10 Å) and four longer (2.18 Å) Mn–O bond lengths. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.17 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.18 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share corners with six LiO4 tetrahedra and edges with two equivalent FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.18 Å. There are six inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLiFe2B tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the ninth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with eleven OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Fe2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with ten OLiFe2B tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded to two equivalent Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB tetrahedra. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn2+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the seventeenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eighteenth O2- site, O2- is bonded to two equivalent Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Mn3Cr3(CoO8)2 by Materials Project

Li10Cr3Mn3(CoO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two CrO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–65°. There are a spread of Li–O bond distances ranging from 1.84–1.89 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.48 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and a faceface with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–65°. There are a spread of Li–O bond distances ranging from 1.85–1.87 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.45 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.59 Å. In the tenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.62 Å. There are three inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 2.04–2.06 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are three shorter (2.04 Å) and three longer (2.06 Å) Cr–O bond lengths. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 2.04–2.07 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Mn–O bond distances ranging from 1.98–2.35 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.97–2.23 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CoO6 octahedra, a cornercorner with one LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Mn–O bond distances ranging from 1.96–2.29 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two CrO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–56°. There are a spread of Co–O bond distances ranging from 2.14–2.23 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent LiO6 octahedra, corners with four CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two MnO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–52°. There are a spread of Co–O bond distances ranging from 2.09–2.34 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, two Cr4+, and one Co2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Co2+ atom. In the third O2- site, O2- is bonded to three Li1+, two Cr4+, and one Co2+ atom to form OLi3Cr2Co octahedra that share edges with four OLi3MnCrCo octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the fourth O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Co2+ atom to form OLi3MnCrCo octahedra that share edges with four OLi3MnCrCo octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Co2+ atom. In the sixth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form distorted edge-sharing OLi3MnCr2 pentagonal pyramids. In the seventh O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Co2+ atom to form OLi3MnCrCo octahedra that share edges with four OLi3Cr2Co octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Co2+ atom. In the ninth O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Co2+ atom to form OLi3MnCrCo octahedra that share edges with four OLi3MnCrCo octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the tenth O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form distorted edge-sharing OLi3Mn2Cr pentagonal pyramids. In the eleventh O2- site, O2- is bonded to three Li1+, one Cr4+, one Mn2+, and one Co2+ atom to form OLi3MnCrCo octahedra that share edges with four OLi3Cr2Co octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the twelfth O2- site, O2- is bonded to three Li1+, two Mn2+, and one Co2+ atom to form OLi3Mn2Co octahedra that share edges with four OLi3MnCrCo octahedra and edges with two OLi3MnCr2 pentagonal pyramids. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+, one Cr4+, one Mn2+, and one Co2+ atom. In the fourteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Mn2+, and one Co2+ atom. In the fifteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, two Cr4+, and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a 7-coordinate geometry to four Li1+, one Cr4+, and two Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Ca2Fe5(CoO8)3 by Materials Project

Sr6Ca2Fe5(CoO8)3 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 CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.77 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 CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.80 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 CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.69–2.78 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 CoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.66–2.79 Å. There are five 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 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 1.92–1.96 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 1.93–2.07 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 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 Fe–O bond distances ranging from 1.93–1.96 Å. In the fourth 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 0–2°. There are a spread of Fe–O bond distances ranging from 1.93–2.00 Å. In the fifth 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 0–2°. There are a spread of Fe–O bond distances ranging from 1.92–1.95 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 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 0–2°. There are a spread of Co–O bond distances ranging from 1.81–2.03 Å. In the second 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 0–2°. There are a spread of Co–O bond distances ranging from 1.89–1.95 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 1.83–1.95 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, and two Fe atoms. In the second 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 sixteen OSr3CaFeCo octahedra, edges with two equivalent OSr3CaCo2 octahedra, and faces with five OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the third O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the fourth O site, O is bonded to three Sr, one Ca, and two Co atoms to form a mixture of distorted edge, face, and corner-sharing OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the fifth O site, O is bonded to four Sr and two Fe atoms to form distorted OSr4Fe2 octahedra that share corners with twenty OSr3CaFeCo octahedra, edges with four OSr4FeCo octahedra, and faces with two equivalent OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 1–61°. 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 OSr3CaFeCo octahedra, edges with four OSr4Fe2 octahedra, and faces with six OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 2–62°. 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 Fe atoms to form distorted OSr4Fe2 octahedra that share corners with eighteen OSr3CaFeCo octahedra, edges with four OSr4Fe2 octahedra, and faces with four OSr3CaFeCo 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 OSr3CaFeCo octahedra, edges with four OSr4FeCo octahedra, and faces with eight OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the eleventh O site, O is bonded to two equivalent Sr, two equivalent Ca, and two Fe atoms to form distorted OSr2Ca2Fe2 octahedra that share corners with fourteen OSr3CaFeCo octahedra, edges with two equivalent OSr2Ca2Co2 octahedra, and faces with four OSr3CaFeCo 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 OSr3CaFeCo octahedra, edges with two equivalent OSr2Ca2Fe2 octahedra, and faces with eight OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the thirteenth O site, O is bonded in a distorted linear geometry to three Sr, one Ca, and two Fe atoms. In the fourteenth 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 eighteen OSr3CaFeCo octahedra, edges with two equivalent OSr3CaFeCo octahedra, and faces with four OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the fifteenth O site, O is bonded to three Sr, one Ca, one Fe, and one Co atom to form a mixture of distorted edge, face, and corner-sharing OSr3CaFeCo octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixteenth 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 ten OSr3CaFeCo octahedra, edges with four OSr3CaFeCo octahedra, and faces with six OSr3CaCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La6Sm2Cr3Fe5O24 by Materials Project

Sm2La6Cr3Fe5O24 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 FeO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.76–2.78 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 FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 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 FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 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 FeO6 octahedra. There are a spread of La–O bond distances ranging from 2.78–2.80 Å. There are three 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 two shorter (1.96 Å) and four longer (1.97 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 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 two shorter (1.96 Å) and four longer (1.97 Å) Cr–O bond length. 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 is three shorter (1.96 Å) and three longer (1.97 Å) Cr–O bond length. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with 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 Fe–O bond distances ranging from 1.96–1.98 Å. In the second 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 five shorter (1.97 Å) and one longer (1.98 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 six 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 (1.97 Å) and two longer (1.98 Å) Fe–O bond length. In the fourth 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 1.96–1.98 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 Fe3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Fe3+ atoms. The O–Fe bond length is 1.97 Å. 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+, one Cr3+, and one Fe3+ atom. 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+, and two Fe3+ atoms. The O–Fe bond length is 1.96 Å. 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+, one Cr3+, and one Fe3+ atom. 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. The O–Fe bond length is 1.97 Å. 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. The O–Fe bond length is 1.98 Å. 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 Fe3+ 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 Fe3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two equivalent 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+, and two Fe3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one Cr3+, and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3Sr5Co2(CuO4)6 by Materials Project

Ba3Sr5Co2(CuO4)6 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.87 Å. In the second Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.87 Å. In the third Ba site, Ba is bonded to twelve O atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.87 Å. There are five 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 BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.80 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 BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–2.82 Å. In the third Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–2.79 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.82 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CoO6 octahedra, and faces with six CuO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.84 Å. 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 three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.88–1.98 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 six CuO6 octahedra, faces with three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–6°. There is three shorter (1.97 Å) and three longer (1.98 Å) Cu–O bond length. In the second 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 three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Cu–O bond distances ranging from 1.95–2.03 Å. In the third 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 three BaO12 cuboctahedra, and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°. In the second O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the third O site, O is bonded to two Ba, two Sr, and two equivalent Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fourth O site, O is bonded to two Ba, two Sr, and two equivalent Co atoms to form distorted OBa2Sr2Co2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with four OBa3SrCoCu octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the fifth O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with ten OBa2Sr2CoCu octahedra, edges with four OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–60°. In the sixth O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with fourteen OBa2Sr2CoCu octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–64°. In the seventh O site, O is bonded to one Ba, three Sr, and two equivalent Cu atoms to form distorted OBaSr3Cu2 octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with four OBa3SrCu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the eighth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, and two equivalent Co atoms. In the ninth O site, O is bonded in a distorted linear geometry to four Sr and two Cu atoms. In the tenth O site, O is bonded in a distorted linear geometry to four Sr, one Co, and one Cu atom. In the eleventh O site, O is bonded to three Ba, one Sr, and two Cu atoms to form distorted OBa3SrCu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with seven OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–62°. In the twelfth O site, O is bonded to three Ba, one Sr, one Co, and one Cu atom to form distorted OBa3SrCoCu octahedra that share corners with eighteen OBaSr3Cu2 octahedra, edges with four OBa3SrCu2 octahedra, and faces with six OBaSr3Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–64°. 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 twelve OBa2Sr2Cu2 octahedra, edges with two equivalent OBaSr3Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–63°. In the fourteenth O site, O is bonded to two Ba, two Sr, and two Cu atoms to form distorted OBa2Sr2Cu2 octahedra that share corners with sixteen OBaSr3Cu2 octahedra, edges with four OBa2Sr2Cu2 octahedra, and faces with six OBa2Sr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–63°. In the fifteenth O site, O is bonded in a distorted linear geometry to one Ba, three Sr, one Co, and one Cu atom. In the sixteenth O site, O is bonded to two Ba, two Sr, one Co, and one Cu atom to form a mixture of distorted face, edge, and corner-sharing OBa2Sr2CoCu octahedra. The corner-sharing octahedra tilt angles range from 2–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are a spread of Li–O bond distances ranging from 1.98–2.34 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the fifth Li1+ site, Li1+ is bonded to six equivalent O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are four shorter (2.06 Å) and two longer (2.20 Å) Li–O bond lengths. Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. There are three inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Co–O bond distances ranging from 1.92–2.16 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Co–O bond distances ranging from 2.00–2.11 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (1.94 Å) and two longer (2.18 Å) Co–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the third O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KMg6Sb by Materials Project

KMg6Sb crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. K is bonded to ten Mg and two equivalent Sb atoms to form KMg10Sb2 cuboctahedra that share corners with four equivalent SbK2Mg10 cuboctahedra, corners with six equivalent KMg10Sb2 cuboctahedra, corners with eight equivalent MgK2Mg8Sb2 cuboctahedra, edges with two equivalent SbK2Mg10 cuboctahedra, edges with four equivalent MgK2Mg8Sb2 cuboctahedra, faces with two equivalent KMg10Sb2 cuboctahedra, faces with two equivalent SbK2Mg10 cuboctahedra, and faces with four equivalent MgK2Mg8Sb2 cuboctahedra. There are a spread of K–Mg bond distances ranging from 3.30–3.42 Å. Both K–Sb bond lengths are 3.31 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent K, eight Mg, and two equivalent Sb atoms to form distorted MgK2Mg8Sb2 cuboctahedra that share corners with four equivalent KMg10Sb2 cuboctahedra, corners with four equivalent SbK2Mg10 cuboctahedra, corners with ten equivalent MgK2Mg8Sb2 cuboctahedra, edges with two equivalent KMg10Sb2 cuboctahedra, edges with two equivalent MgK2Mg8Sb2 cuboctahedra, edges with two equivalent SbK2Mg10 cuboctahedra, faces with two equivalent KMg10Sb2 cuboctahedra, faces with two equivalent SbK2Mg10 cuboctahedra, and faces with four equivalent MgK2Mg8Sb2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.34 Å. There are one shorter (3.38 Å) and one longer (3.44 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent K, two equivalent Mg, and two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.25 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent K and four equivalent Mg atoms. In the fourth Mg site, Mg is bonded in a distorted water-like geometry to four equivalent Mg and two equivalent Sb atoms. Both Mg–Sb bond lengths are 3.33 Å. Sb is bonded to two equivalent K and ten Mg atoms to form SbK2Mg10 cuboctahedra that share corners with four equivalent KMg10Sb2 cuboctahedra, corners with six equivalent SbK2Mg10 cuboctahedra, corners with eight equivalent MgK2Mg8Sb2 cuboctahedra, edges with two equivalent KMg10Sb2 cuboctahedra, edges with four equivalent MgK2Mg8Sb2 cuboctahedra, faces with two equivalent KMg10Sb2 cuboctahedra, faces with two equivalent SbK2Mg10 cuboctahedra, and faces with four equivalent MgK2Mg8Sb2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuNiPd by Materials Project

PdCuNi crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Pd is bonded to six equivalent Pd, three equivalent Ni, and three equivalent Cu atoms to form PdCu3Ni3Pd6 cuboctahedra that share corners with three equivalent NiCu3Ni6Pd3 cuboctahedra, corners with three equivalent CuCu6Ni3Pd3 cuboctahedra, corners with six equivalent PdCu3Ni3Pd6 cuboctahedra, edges with six equivalent PdCu3Ni3Pd6 cuboctahedra, edges with nine equivalent NiCu3Ni6Pd3 cuboctahedra, edges with nine equivalent CuCu6Ni3Pd3 cuboctahedra, faces with six equivalent PdCu3Ni3Pd6 cuboctahedra, faces with six equivalent NiCu3Ni6Pd3 cuboctahedra, and faces with six equivalent CuCu6Ni3Pd3 cuboctahedra. All Pd–Pd bond lengths are 2.66 Å. All Pd–Ni bond lengths are 2.66 Å. All Pd–Cu bond lengths are 2.69 Å. Ni is bonded to three equivalent Pd, six equivalent Ni, and three equivalent Cu atoms to form NiCu3Ni6Pd3 cuboctahedra that share corners with three equivalent PdCu3Ni3Pd6 cuboctahedra, corners with three equivalent CuCu6Ni3Pd3 cuboctahedra, corners with six equivalent NiCu3Ni6Pd3 cuboctahedra, edges with six equivalent NiCu3Ni6Pd3 cuboctahedra, edges with nine equivalent PdCu3Ni3Pd6 cuboctahedra, edges with nine equivalent CuCu6Ni3Pd3 cuboctahedra, faces with six equivalent PdCu3Ni3Pd6 cuboctahedra, faces with six equivalent NiCu3Ni6Pd3 cuboctahedra, and faces with six equivalent CuCu6Ni3Pd3 cuboctahedra. All Ni–Ni bond lengths are 2.66 Å. All Ni–Cu bond lengths are 2.49 Å. Cu is bonded to three equivalent Pd, three equivalent Ni, and six equivalent Cu atoms to form CuCu6Ni3Pd3 cuboctahedra that share corners with three equivalent PdCu3Ni3Pd6 cuboctahedra, corners with three equivalent NiCu3Ni6Pd3 cuboctahedra, corners with six equivalent CuCu6Ni3Pd3 cuboctahedra, edges with six equivalent CuCu6Ni3Pd3 cuboctahedra, edges with nine equivalent PdCu3Ni3Pd6 cuboctahedra, edges with nine equivalent NiCu3Ni6Pd3 cuboctahedra, faces with six equivalent PdCu3Ni3Pd6 cuboctahedra, faces with six equivalent NiCu3Ni6Pd3 cuboctahedra, and faces with six equivalent CuCu6Ni3Pd3 cuboctahedra. All Cu–Cu bond lengths are 2.66 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on IrOsRu by Materials Project

OsRuIr is Copper-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Os is bonded to six equivalent Os, three equivalent Ru, and three equivalent Ir atoms to form OsIr3Os6Ru3 cuboctahedra that share corners with three equivalent RuIr3Os3Ru6 cuboctahedra, corners with three equivalent IrIr6Os3Ru3 cuboctahedra, corners with six equivalent OsIr3Os6Ru3 cuboctahedra, edges with six equivalent OsIr3Os6Ru3 cuboctahedra, edges with nine equivalent RuIr3Os3Ru6 cuboctahedra, edges with nine equivalent IrIr6Os3Ru3 cuboctahedra, faces with six equivalent OsIr3Os6Ru3 cuboctahedra, faces with six equivalent RuIr3Os3Ru6 cuboctahedra, and faces with six equivalent IrIr6Os3Ru3 cuboctahedra. All Os–Os bond lengths are 2.73 Å. All Os–Ru bond lengths are 2.67 Å. All Os–Ir bond lengths are 2.75 Å. Ru is bonded to three equivalent Os, six equivalent Ru, and three equivalent Ir atoms to form RuIr3Os3Ru6 cuboctahedra that share corners with three equivalent OsIr3Os6Ru3 cuboctahedra, corners with three equivalent IrIr6Os3Ru3 cuboctahedra, corners with six equivalent RuIr3Os3Ru6 cuboctahedra, edges with six equivalent RuIr3Os3Ru6 cuboctahedra, edges with nine equivalent OsIr3Os6Ru3 cuboctahedra, edges with nine equivalent IrIr6Os3Ru3 cuboctahedra, faces with six equivalent OsIr3Os6Ru3 cuboctahedra, faces with six equivalent RuIr3Os3Ru6 cuboctahedra, and faces with six equivalent IrIr6Os3Ru3 cuboctahedra. All Ru–Ru bond lengths are 2.73 Å. All Ru–Ir bond lengths are 2.76 Å. Ir is bonded to three equivalent Os, three equivalent Ru, and six equivalent Ir atoms to form IrIr6Os3Ru3 cuboctahedra that share corners with three equivalent OsIr3Os6Ru3 cuboctahedra, corners with three equivalent RuIr3Os3Ru6 cuboctahedra, corners with six equivalent IrIr6Os3Ru3 cuboctahedra, edges with six equivalent IrIr6Os3Ru3 cuboctahedra, edges with nine equivalent OsIr3Os6Ru3 cuboctahedra, edges with nine equivalent RuIr3Os3Ru6 cuboctahedra, faces with six equivalent OsIr3Os6Ru3 cuboctahedra, faces with six equivalent RuIr3Os3Ru6 cuboctahedra, and faces with six equivalent IrIr6Os3Ru3 cuboctahedra. All Ir–Ir bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Mn3(SbS3)4 by Materials Project

Sm2Mn3(SbS3)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Sm–S bond distances ranging from 2.88–2.98 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share a cornercorner with one MnS6 octahedra, corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with four equivalent MnS6 octahedra, and edges with three equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 44–67°. There are a spread of Mn–S bond distances ranging from 2.43–2.75 Å. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with two equivalent MnS6 octahedra, edges with two equivalent MnS6 octahedra, and edges with four equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are two shorter (2.44 Å) and four longer (2.68 Å) Mn–S bond lengths. There are two inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent MnS6 octahedra, corners with two equivalent SbS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with two equivalent SbS5 square pyramids. The corner-sharing octahedra tilt angles range from 7–48°. There are a spread of Sb–S bond distances ranging from 2.50–2.92 Å. In the second Sb3+ site, Sb3+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with two equivalent MnS6 octahedra, corners with two equivalent SbS5 square pyramids, edges with two equivalent MnS6 octahedra, and edges with two equivalent SbS6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Sb–S bond distances ranging from 2.55–3.13 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Sm3+, two equivalent Mn2+, and one Sb3+ atom to form distorted SSm2Mn2Sb trigonal bipyramids that share corners with two equivalent SSm2Mn2Sb square pyramids, corners with four SSm2Mn2Sb trigonal bipyramids, corners with three equivalent SSmSb3 trigonal pyramids, an edgeedge with one SSm2Mn2Sb square pyramid, and edges with six SSm2Mn2Sb trigonal bipyramids. In the third S2- site, S2- is bonded to three equivalent Sm3+ and two equivalent Sb3+ atoms to form distorted SSm3Sb2 trigonal bipyramids that share corners with four equivalent SSm2Mn2Sb square pyramids, corners with two equivalent SSm2Mn2Sb trigonal bipyramids, a cornercorner with one SSmSb3 trigonal pyramid, an edgeedge with one SSm2Mn2Sb square pyramid, edges with seven SSm2Mn2Sb trigonal bipyramids, and edges with two equivalent SSmSb3 trigonal pyramids. In the fourth S2- site, S2- is bonded to one Sm3+ and three Sb3+ atoms to form distorted SSmSb3 trigonal pyramids that share corners with two equivalent SMn3Sb2 square pyramids, corners with four SSm2Mn2Sb trigonal bipyramids, corners with two equivalent SSmSb3 trigonal pyramids, edges with three SSm2Mn2Sb square pyramids, and edges with two equivalent SSm3Sb2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to two equivalent Sm3+, two equivalent Mn2+, and one Sb3+ atom to form distorted SSm2Mn2Sb square pyramids that share corners with two equivalent SMn3Sb2 square pyramids, corners with six SSm2Mn2Sb trigonal bipyramids, edges with five SSm2Mn2Sb square pyramids, edges with two SSm2Mn2Sb trigonal bipyramids, and edges with two equivalent SSmSb3 trigonal pyramids. In the sixth S2- site, S2- is bonded to three equivalent Mn2+ and two equivalent Sb3+ atoms to form distorted SMn3Sb2 square pyramids that share corners with two equivalent SSm2Mn2Sb square pyramids, corners with two equivalent SSmSb3 trigonal pyramids, edges with seven SSm2Mn2Sb square pyramids, and an edgeedge with one SSmSb3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdPtAu by Materials Project

PtPdAu crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Pt is bonded to six equivalent Pt, three equivalent Pd, and three equivalent Au atoms to form PtPd3Pt6Au3 cuboctahedra that share corners with three equivalent PdPd6Pt3Au3 cuboctahedra, corners with three equivalent AuPd3Pt3Au6 cuboctahedra, corners with six equivalent PtPd3Pt6Au3 cuboctahedra, edges with six equivalent PtPd3Pt6Au3 cuboctahedra, edges with nine equivalent PdPd6Pt3Au3 cuboctahedra, edges with nine equivalent AuPd3Pt3Au6 cuboctahedra, faces with six equivalent PtPd3Pt6Au3 cuboctahedra, faces with six equivalent PdPd6Pt3Au3 cuboctahedra, and faces with six equivalent AuPd3Pt3Au6 cuboctahedra. All Pt–Pt bond lengths are 2.85 Å. All Pt–Pd bond lengths are 2.78 Å. All Pt–Au bond lengths are 2.91 Å. Pd is bonded to three equivalent Pt, six equivalent Pd, and three equivalent Au atoms to form PdPd6Pt3Au3 cuboctahedra that share corners with three equivalent PtPd3Pt6Au3 cuboctahedra, corners with three equivalent AuPd3Pt3Au6 cuboctahedra, corners with six equivalent PdPd6Pt3Au3 cuboctahedra, edges with six equivalent PdPd6Pt3Au3 cuboctahedra, edges with nine equivalent PtPd3Pt6Au3 cuboctahedra, edges with nine equivalent AuPd3Pt3Au6 cuboctahedra, faces with six equivalent PtPd3Pt6Au3 cuboctahedra, faces with six equivalent PdPd6Pt3Au3 cuboctahedra, and faces with six equivalent AuPd3Pt3Au6 cuboctahedra. All Pd–Pd bond lengths are 2.85 Å. All Pd–Au bond lengths are 2.86 Å. Au is bonded to three equivalent Pt, three equivalent Pd, and six equivalent Au atoms to form AuPd3Pt3Au6 cuboctahedra that share corners with three equivalent PtPd3Pt6Au3 cuboctahedra, corners with three equivalent PdPd6Pt3Au3 cuboctahedra, corners with six equivalent AuPd3Pt3Au6 cuboctahedra, edges with six equivalent AuPd3Pt3Au6 cuboctahedra, edges with nine equivalent PtPd3Pt6Au3 cuboctahedra, edges with nine equivalent PdPd6Pt3Au3 cuboctahedra, faces with six equivalent PtPd3Pt6Au3 cuboctahedra, faces with six equivalent PdPd6Pt3Au3 cuboctahedra, and faces with six equivalent AuPd3Pt3Au6 cuboctahedra. All Au–Au bond lengths are 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrNb2Pd9 by Materials Project

ZrNb2Pd9 is Uranium Silicide-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Pd atoms to form ZrPd12 cuboctahedra that share corners with four equivalent ZrPd12 cuboctahedra, corners with eight equivalent PdNb4Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent ZrPd12 cuboctahedra, and faces with ten PdZr2Nb2Pd8 cuboctahedra. There are four shorter (2.81 Å) and eight longer (2.89 Å) Zr–Pd bond lengths. Nb is bonded to twelve Pd atoms to form NbPd12 cuboctahedra that share corners with four equivalent NbPd12 cuboctahedra, corners with four equivalent PdNb4Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with thirteen PdZr2Nb2Pd8 cuboctahedra. There are a spread of Nb–Pd bond distances ranging from 2.80–2.84 Å. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.81–2.89 Å. In the second Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with eight equivalent NbPd12 cuboctahedra, edges with sixteen PdZr2Nb2Pd8 cuboctahedra, faces with four equivalent NbPd12 cuboctahedra, and faces with fourteen PdZr2Nb2Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.81 Å. In the third Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdNb4Pd8 cuboctahedra. Both Pd–Zr bond lengths are 2.89 Å. Both Pd–Nb bond lengths are 2.80 Å. There are a spread of Pd–Pd bond distances ranging from 2.81–2.89 Å. In the fourth Pd site, Pd is bonded to two equivalent Zr, two equivalent Nb, and eight Pd atoms to form distorted PdZr2Nb2Pd8 cuboctahedra that share corners with twelve PdZr2Nb2Pd8 cuboctahedra, edges with four equivalent ZrPd12 cuboctahedra, edges with four equivalent NbPd12 cuboctahedra, edges with twelve PdNb4Pd8 cuboctahedra, faces with two equivalent ZrPd12 cuboctahedra, faces with two equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra. There are two shorter (2.82 Å) and two longer (2.89 Å) Pd–Pd bond lengths. In the fifth Pd site, Pd is bonded in a distorted square co-planar geometry to four equivalent Zr and eight Pd atoms. In the sixth Pd site, Pd is bonded to four equivalent Nb and eight Pd atoms to form distorted PdNb4Pd8 cuboctahedra that share corners with four equivalent ZrPd12 cuboctahedra, corners with four equivalent NbPd12 cuboctahedra, corners with four equivalent PdNb4Pd8 cuboctahedra, edges with twenty PdZr2Nb2Pd8 cuboctahedra, a faceface with one ZrPd12 cuboctahedra, faces with five equivalent NbPd12 cuboctahedra, and faces with twelve PdZr2Nb2Pd8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(PdRh)3 by Materials Project

Ce2(RhPd)3 is Uranium Silicide-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Ce is bonded to six Rh and six Pd atoms to form CePd6Rh6 cuboctahedra that share corners with twelve equivalent CePd6Rh6 cuboctahedra, edges with eight RhCe4Pd4Rh4 cuboctahedra, edges with twelve PdCe4Pd2Rh6 cuboctahedra, faces with four RhCe4Pd4Rh4 cuboctahedra, faces with six equivalent CePd6Rh6 cuboctahedra, and faces with six PdCe4Pd2Rh6 cuboctahedra. There are a spread of Ce–Rh bond distances ranging from 2.86–2.92 Å. All Ce–Pd bond lengths are 2.95 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms to form distorted RhCe4Pd4Rh4 cuboctahedra that share corners with four equivalent RhCe4Pd4Rh4 cuboctahedra, corners with eight equivalent PdCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent RhCe4Pd8 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four equivalent RhCe4Pd4Rh4 cuboctahedra, and faces with six PdCe4Pd2Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.94 Å. All Rh–Pd bond lengths are 2.89 Å. In the second Rh site, Rh is bonded to four equivalent Ce and eight Pd atoms to form RhCe4Pd8 cuboctahedra that share corners with four equivalent RhCe4Pd8 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent RhCe4Pd4Rh4 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four equivalent RhCe4Pd8 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra. There are four shorter (2.92 Å) and four longer (2.94 Å) Rh–Pd bond lengths. In the third Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms. All Rh–Pd bond lengths are 2.92 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four equivalent Ce, six Rh, and two equivalent Pd atoms to form distorted PdCe4Pd2Rh6 cuboctahedra that share corners with twelve equivalent PdCe4Pd2Rh6 cuboctahedra, edges with four equivalent PdCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight RhCe4Pd4Rh4 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with four RhCe4Pd4Rh4 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra. Both Pd–Pd bond lengths are 2.89 Å. In the second Pd site, Pd is bonded to four equivalent Ce, four equivalent Rh, and four equivalent Pd atoms to form distorted PdCe4Pd4Rh4 cuboctahedra that share corners with four equivalent PdCe4Pd4Rh4 cuboctahedra, corners with eight equivalent RhCe4Pd4Rh4 cuboctahedra, edges with eight equivalent CePd6Rh6 cuboctahedra, edges with eight equivalent PdCe4Pd2Rh6 cuboctahedra, faces with four equivalent CePd6Rh6 cuboctahedra, faces with six RhCe4Pd4Rh4 cuboctahedra, and faces with eight PdCe4Pd2Rh6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCuNi by Materials Project

FeNiCu is alpha La-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Fe is bonded to six equivalent Fe, three equivalent Ni, and three equivalent Cu atoms to form FeFe6Cu3Ni3 cuboctahedra that share corners with three equivalent NiFe3Cu3Ni6 cuboctahedra, corners with three equivalent CuFe3Cu6Ni3 cuboctahedra, corners with six equivalent FeFe6Cu3Ni3 cuboctahedra, edges with six equivalent FeFe6Cu3Ni3 cuboctahedra, edges with nine equivalent NiFe3Cu3Ni6 cuboctahedra, edges with nine equivalent CuFe3Cu6Ni3 cuboctahedra, faces with six equivalent FeFe6Cu3Ni3 cuboctahedra, faces with six equivalent NiFe3Cu3Ni6 cuboctahedra, and faces with six equivalent CuFe3Cu6Ni3 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. All Fe–Ni bond lengths are 2.41 Å. All Fe–Cu bond lengths are 2.55 Å. Ni is bonded to three equivalent Fe, six equivalent Ni, and three equivalent Cu atoms to form NiFe3Cu3Ni6 cuboctahedra that share corners with three equivalent FeFe6Cu3Ni3 cuboctahedra, corners with three equivalent CuFe3Cu6Ni3 cuboctahedra, corners with six equivalent NiFe3Cu3Ni6 cuboctahedra, edges with six equivalent NiFe3Cu3Ni6 cuboctahedra, edges with nine equivalent FeFe6Cu3Ni3 cuboctahedra, edges with nine equivalent CuFe3Cu6Ni3 cuboctahedra, faces with six equivalent FeFe6Cu3Ni3 cuboctahedra, faces with six equivalent NiFe3Cu3Ni6 cuboctahedra, and faces with six equivalent CuFe3Cu6Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.47 Å. All Ni–Cu bond lengths are 2.55 Å. Cu is bonded to three equivalent Fe, three equivalent Ni, and six equivalent Cu atoms to form CuFe3Cu6Ni3 cuboctahedra that share corners with three equivalent FeFe6Cu3Ni3 cuboctahedra, corners with three equivalent NiFe3Cu3Ni6 cuboctahedra, corners with six equivalent CuFe3Cu6Ni3 cuboctahedra, edges with six equivalent CuFe3Cu6Ni3 cuboctahedra, edges with nine equivalent FeFe6Cu3Ni3 cuboctahedra, edges with nine equivalent NiFe3Cu3Ni6 cuboctahedra, faces with six equivalent FeFe6Cu3Ni3 cuboctahedra, faces with six equivalent NiFe3Cu3Ni6 cuboctahedra, and faces with six equivalent CuFe3Cu6Ni3 cuboctahedra. All Cu–Cu bond lengths are 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6FeMo by Materials Project

Mg6MoFe 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 Mo, and two equivalent Fe atoms to form distorted MgMg8Fe2Mo2 cuboctahedra that share corners with four equivalent MoMg10Fe2 cuboctahedra, corners with four equivalent FeMg10Mo2 cuboctahedra, corners with ten equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent MoMg10Fe2 cuboctahedra, edges with two equivalent FeMg10Mo2 cuboctahedra, faces with two equivalent MoMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Mo2 cuboctahedra, and faces with four equivalent MgMg8Fe2Mo2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.95–3.01 Å. There are one shorter (3.01 Å) and one longer (3.04 Å) Mg–Mo bond lengths. There are one shorter (3.01 Å) and one longer (3.04 Å) Mg–Fe bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg, two equivalent Mo, and two equivalent Fe atoms. Both Mg–Mo bond lengths are 2.95 Å. Both Mg–Fe bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four equivalent Mg and two equivalent Fe atoms. Both Mg–Fe bond lengths are 2.92 Å. In the fourth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to four equivalent Mg and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.90 Å. Mo is bonded to ten Mg and two equivalent Fe atoms to form MoMg10Fe2 cuboctahedra that share corners with four equivalent FeMg10Mo2 cuboctahedra, corners with six equivalent MoMg10Fe2 cuboctahedra, corners with eight equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent FeMg10Mo2 cuboctahedra, edges with four equivalent MgMg8Fe2Mo2 cuboctahedra, faces with two equivalent MoMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Mo2 cuboctahedra, and faces with four equivalent MgMg8Fe2Mo2 cuboctahedra. Both Mo–Fe bond lengths are 2.96 Å. Fe is bonded to ten Mg and two equivalent Mo atoms to form FeMg10Mo2 cuboctahedra that share corners with four equivalent MoMg10Fe2 cuboctahedra, corners with six equivalent FeMg10Mo2 cuboctahedra, corners with eight equivalent MgMg8Fe2Mo2 cuboctahedra, edges with two equivalent MoMg10Fe2 cuboctahedra, edges with four equivalent MgMg8Fe2Mo2 cuboctahedra, faces with two equivalent MoMg10Fe2 cuboctahedra, faces with two equivalent FeMg10Mo2 cuboctahedra, and faces with four equivalent MgMg8Fe2Mo2 cuboctahedra.

36 MATERIALS SCIENCE↗