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DOE OSTI2020

Materials Data on Li3Cr4(PO4)6 by Materials Project

Li3Cr4(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.10–2.48 Å. In the second Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–1.98 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.07–2.46 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.50 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.64 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.51 Å. There are eight inequivalent Cr+3.75+ sites. In the first Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.08 Å. In the second Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and edges with three CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–1.98 Å. In the third Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.91–2.07 Å. In the fourth Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–2.07 Å. In the fifth Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.08 Å. In the sixth Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and edges with three CrO6 octahedra. There is two shorter (1.97 Å) and four longer (1.98 Å) Cr–O bond length. In the seventh Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.93–2.07 Å. In the eighth Cr+3.75+ site, Cr+3.75+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.94–2.09 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 34–58°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 39–59°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 36–57°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.75+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.75+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.75+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.75+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.75+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr+3.75+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.75+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+3.75+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.75+ a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr6O11 by Materials Project

LiCr6O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Li–O bond distances ranging from 2.58–2.92 Å. In the second Li1+ site, Li1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Li–O bond distances ranging from 2.58–2.92 Å. There are twelve inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There is four shorter (1.96 Å) and two longer (2.03 Å) Cr–O bond length. In the second Cr+3.50+ site, Cr+3.50+ is bonded to five O2- atoms to form corner-sharing CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–57°. There is three shorter (1.82 Å) and two longer (2.10 Å) Cr–O bond length. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent CrO5 trigonal bipyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.06 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent CrO5 trigonal bipyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the fifth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent CrO5 trigonal bipyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.06 Å. In the sixth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent CrO5 trigonal bipyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. In the seventh Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Cr–O bond distances ranging from 1.89–2.02 Å. In the eighth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.88–2.02 Å. In the ninth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–O bond distances ranging from 1.88–2.02 Å. In the tenth Cr+3.50+ site, Cr+3.50+ is bonded to five O2- atoms to form corner-sharing CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–57°. There are a spread of Cr–O bond distances ranging from 1.82–2.11 Å. In the eleventh Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There is four shorter (1.96 Å) and two longer (2.03 Å) Cr–O bond length. In the twelfth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO5 trigonal bipyramids, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–O bond distances ranging from 1.88–2.02 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+3.50+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and three Cr+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Cr+3.50+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr3O9 by Materials Project

LiCr3O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.12–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.11–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.14–2.25 Å. There are nine inequivalent Cr+5.67+ sites. In the first Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Cr–O bond distances ranging from 1.62–1.87 Å. In the second Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Cr–O bond distances ranging from 1.62–1.87 Å. In the third Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Cr–O bond distances ranging from 1.62–1.87 Å. In the fourth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the fifth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the sixth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–33°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the seventh Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of Cr–O bond distances ranging from 1.61–1.77 Å. In the eighth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of Cr–O bond distances ranging from 1.61–1.76 Å. In the ninth Cr+5.67+ site, Cr+5.67+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–38°. There are a spread of Cr–O bond distances ranging from 1.61–1.77 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.67+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2Cr2O8 by Materials Project

LiCr2Mn2O8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–O bond distances ranging from 2.16–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five MnO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. There are eight inequivalent Cr+5.50+ sites. In the first Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.00 Å. In the second Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. In the third Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the fourth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the fifth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.86–2.01 Å. In the sixth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cr–O bond distances ranging from 1.88–2.03 Å. In the seventh Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the eighth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. There are eight 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 LiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the eighth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+5.50+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr+5.50+ and two Mn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.50+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr+5.50+ and two Mn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+5.50+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-first O2- site, O2- is bonded in a see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-fifth O2- site, O2- is bonded to two Li1+, two Cr+5.50+, and one Mn2+ atom to form edge-sharing OLi2MnCr2 square pyramids. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Li1+, two Cr+5.50+, and one Mn2+ atom to form edge-sharing OLi2MnCr2 square pyramids. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr+5.50+ and two Mn2+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+5.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Cr11Se20 by Materials Project

Na3Cr11Se20 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.85–3.04 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form distorted NaSe6 pentagonal pyramids that share corners with seven CrSe6 octahedra, edges with three CrSe6 octahedra, and edges with two equivalent NaSe6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 9–49°. There are a spread of Na–Se bond distances ranging from 3.00–3.12 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Na–Se bond distances ranging from 2.98–3.11 Å. There are eleven inequivalent Cr+3.36+ sites. In the first Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are five shorter (2.53 Å) and one longer (2.58 Å) Cr–Se bond lengths. In the second Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.45–2.63 Å. In the third Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.45–2.71 Å. In the fourth Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Se bond distances ranging from 2.54–2.57 Å. In the fifth Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.44–2.67 Å. In the sixth Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four CrSe6 octahedra, a cornercorner with one NaSe6 pentagonal pyramid, and edges with six CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.53–2.58 Å. In the seventh Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with four CrSe6 octahedra, corners with two equivalent NaSe6 pentagonal pyramids, and edges with four CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–Se bond distances ranging from 2.50–2.62 Å. In the eighth Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CrSe6 octahedra, edges with six CrSe6 octahedra, edges with two equivalent NaSe6 pentagonal pyramids, and a faceface with one CrSe6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Cr–Se bond distances ranging from 2.51–2.61 Å. In the ninth Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Cr–Se bond distances ranging from 2.44–2.69 Å. In the tenth Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CrSe6 octahedra, corners with two equivalent NaSe6 pentagonal pyramids, edges with six CrSe6 octahedra, and an edgeedge with one NaSe6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Cr–Se bond distances ranging from 2.48–2.63 Å. In the eleventh Cr+3.36+ site, Cr+3.36+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent CrSe6 octahedra, corners with two equivalent NaSe6 pentagonal pyramids, and edges with four CrSe6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Cr–Se bond distances ranging from 2.38–2.56 Å. There are twenty inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two equivalent Na1+ and three Cr+3.36+ atoms to form SeNa2Cr3 square pyramids that share corners with three SeCr5 trigonal bipyramids, edges with two equivalent SeNa3Cr3 octahedra, edges with two equivalent SeNa2Cr3 square pyramids, and an edgeedge with one SeNa2Cr3 trigonal bipyramid. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr+3.36+ atoms. In the third Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+3.36+ atoms. In the fourth Se2- site, Se2- is bonded to five Cr+3.36+ atoms to form distorted SeCr5 square pyramids that share a cornercorner with one SeNa2Cr3 trigonal bipyramid, corners with two equivalent SeNaCr3 trigonal pyramids, edges with two equivalent SeCr5 square pyramids, and an edgeedge with one SeNaCr3 trigonal pyramid. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Cr+3.36+ atoms. In the sixth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.36+ atoms. In the seventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.36+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Cr+3.36+ atoms. In the ninth Se2- site, Se2- is bonded to three Na1+ and three Cr+3.36+ atoms to form SeNa3Cr3 octahedra that share corners with two equivalent SeCr5 trigonal bipyramids, corners with two equivalent SeNaCr3 trigonal pyramids, edges with four SeNa3Cr3 octahedra, and an edgeedge with one SeCr5 trigonal bipyramid. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Cr+3.36+ atoms. In the eleventh Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Cr+3.36+ atoms. In the twelfth Se2- site, Se2- is bonded to one Na1+ and three Cr+3.36+ atoms to form SeNaCr3 trigonal pyramids that share corners with two equivalent SeNa3Cr3 octahedra, corners with two equivalent SeCr5 square pyramids, corners with two equivalent SeNaCr3 trigonal pyramids, and an edgeedge with one SeCr5 square pyramid. The corner-sharing octahedral tilt angles are 40°. In the thirteenth Se2- site, Se2- is bonded to three Na1+ and three Cr+3.36+ atoms to form distorted SeNa3Cr3 octahedra that share corners with two equivalent SeNa2Cr3 trigonal bipyramids, edges with four SeNa3Cr3 octahedra, edges with two equivalent SeNa2Cr3 square pyramids, and edges with two equivalent SeCr5 trigonal bipyramids. In the fourteenth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.36+ atoms. In the fifteenth Se2- site, Se2- is bonded in a distorted trigonal planar geometry to three Cr+3.36+ atoms. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Na1+ and two equivalent Cr+3.36+ atoms. In the seventeenth Se2- site, Se2- is bonded to five Cr+3.36+ atoms to form distorted SeCr5 trigonal bipyramids that share corners with two equivalent SeNa3Cr3 octahedra, a cornercorner with one SeNa2Cr3 square pyramid, edges with three SeNa3Cr3 octahedra, and edges with two equivalent SeCr5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Na1+ and one Cr+3.36+ atom. In the nineteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to three Cr+3.36+ atoms. In the twentieth Se2- site, Se2- is bonded to two equivalent Na1+ and three Cr+3.36+ atoms to form distorted SeNa2Cr3 trigonal bipyramids that share corners with two equivalent SeNa3Cr3 octahedra, corners with three SeNa2Cr3 square pyramids, an edgeedge with one SeNa2Cr3 square pyramid, and edges with two equivalent SeNa2Cr3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr8Bi4O29 by Materials Project

Cr8Bi4O29 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Cr+5.75+ sites. In the first Cr+5.75+ site, Cr+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.76 Å. In the second Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent BiO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.78 Å. In the third Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent BiO7 pentagonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.64–1.74 Å. In the fourth Cr+5.75+ site, Cr+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.75 Å. In the fifth Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.75 Å. In the sixth Cr+5.75+ site, Cr+5.75+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.63–1.72 Å. In the seventh Cr+5.75+ site, Cr+5.75+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Cr–O bond distances ranging from 1.67–1.83 Å. In the eighth Cr+5.75+ site, Cr+5.75+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one BiO7 pentagonal bipyramid and a cornercorner with one CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.62–1.78 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.34–2.64 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–2.59 Å. In the third Bi3+ site, Bi3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.98 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with six CrO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.28–2.74 Å. There are twenty-nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Cr+5.75+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cr+5.75+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.75+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.75+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+5.75+ atoms. In the twenty-third O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+5.75+ atoms. In the twenty-seventh O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and two equivalent Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Cr+5.75+ and one Bi3+ atom. In the twenty-ninth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.75+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Cr13O28 by Materials Project

Ba4Cr13O28 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with two equivalent CrO4 tetrahedra, edges with three CrO6 octahedra, edges with three CrO4 tetrahedra, faces with three BaO12 cuboctahedra, and faces with four CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.78–2.99 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, a cornercorner with one CrO4 tetrahedra, edges with three CrO6 octahedra, edges with three CrO4 tetrahedra, faces with three BaO12 cuboctahedra, and faces with four CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.87–3.08 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three CrO4 tetrahedra, edges with three CrO6 octahedra, edges with two equivalent CrO4 tetrahedra, faces with three BaO12 cuboctahedra, and faces with four CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.72–3.16 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six BaO12 cuboctahedra, corners with three CrO4 tetrahedra, edges with three CrO6 octahedra, an edgeedge with one CrO4 tetrahedra, faces with three BaO12 cuboctahedra, and faces with four CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.81–3.19 Å. There are eleven inequivalent Cr+3.69+ sites. In the first Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, a cornercorner with one CrO4 tetrahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of Cr–O bond distances ranging from 1.73–2.18 Å. In the second Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with two equivalent CrO4 tetrahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 1.75–2.10 Å. In the third Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three CrO4 tetrahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 2.00–2.08 Å. In the fourth Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three CrO4 tetrahedra, and faces with four BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 2.01–2.09 Å. In the fifth Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one CrO4 tetrahedra, edges with two BaO12 cuboctahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 1.93–2.02 Å. In the sixth Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO4 tetrahedra, edges with two BaO12 cuboctahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.00 Å. In the seventh Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, a cornercorner with one CrO4 tetrahedra, edges with two BaO12 cuboctahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Cr–O bond distances ranging from 1.92–2.04 Å. In the eighth Cr+3.69+ site, Cr+3.69+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four CrO6 octahedra, corners with two CrO4 tetrahedra, edges with two BaO12 cuboctahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. In the ninth Cr+3.69+ site, Cr+3.69+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three BaO12 cuboctahedra, corners with six CrO6 octahedra, and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Cr–O bond distances ranging from 1.76–1.88 Å. In the tenth Cr+3.69+ site, Cr+3.69+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three BaO12 cuboctahedra, corners with six CrO6 octahedra, and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is three shorter (1.78 Å) and one longer (1.90 Å) Cr–O bond length. In the eleventh Cr+3.69+ site, Cr+3.69+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three BaO12 cuboctahedra, corners with six CrO6 octahedra, and edges with three BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 50–59°. There is three shorter (1.78 Å) and one longer (1.88 Å) Cr–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cr+3.69+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cr+3.69+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cr+3.69+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cr+3.69+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+3.69+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cr+3.69+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cr+3.69+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+3.69+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three Cr+3.69+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr+3.69+ atoms. In the eighteenth O2- site, O2- is bonded to four Cr+3.69+ atoms to form distorted corner-sharing OCr4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Cr+3.69+ atoms to form distorted corner-sharing OCr4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Cr+3.69+ atoms to form distorted corner-sharing OCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Cr12Fe7O48 by Materials Project

Li9Cr12Fe7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.13–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.04–2.28 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.09–2.26 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 2.09–2.25 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Li–O bond distances ranging from 2.11–2.41 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share a cornercorner with one LiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 68–72°. There are a spread of Li–O bond distances ranging from 2.13–2.30 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 pentagonal pyramids that share corners with two FeO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Li–O bond distances ranging from 2.10–2.32 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.27 Å. There are twelve inequivalent Cr+5.50+ sites. In the first Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. In the second Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Cr–O bond distances ranging from 1.64–1.69 Å. In the third Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 29–58°. There are a spread of Cr–O bond distances ranging from 1.64–1.71 Å. In the fourth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of Cr–O bond distances ranging from 1.66–1.70 Å. In the fifth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one FeO6 pentagonal pyramid, and corners with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. In the sixth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three LiO6 octahedra and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–60°. There are a spread of Cr–O bond distances ranging from 1.65–1.73 Å. In the seventh Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra and corners with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–57°. There are a spread of Cr–O bond distances ranging from 1.66–1.68 Å. In the eighth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. In the ninth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 25–59°. There are a spread of Cr–O bond distances ranging from 1.62–1.73 Å. In the tenth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the eleventh Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra, corners with three LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the twelfth Cr+5.50+ site, Cr+5.50+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–63°. There are a spread of Cr–O bond distances ranging from 1.65–1.72 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 pentagonal pyramids that share corners with two LiO6 octahedra, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 70°. There are a spread of Fe–O bond distances ranging from 2.11–2.23 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.08–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra and faces with two equivalent LiO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.17 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 2.09–2.15 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Fe–O bond distances ranging from 2.05–2.19 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one LiO6 pentagonal pyramid, corners with six CrO4 tetrahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Fe–O bond distances ranging from 2.06–2.17 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+5.50+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr24P11C by Materials Project

Cr24CP11 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are fourteen inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.47 Å) and one longer (2.48 Å) Cr–P bond lengths. In the second Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.47–2.50 Å. In the third Cr site, Cr is bonded in a 5-coordinate geometry to one C and four equivalent P atoms. The Cr–C bond length is 2.42 Å. All Cr–P bond lengths are 2.46 Å. In the fourth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.47–2.51 Å. In the fifth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are two shorter (2.47 Å) and three longer (2.48 Å) Cr–P bond lengths. In the sixth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.45–2.54 Å. In the seventh Cr site, Cr is bonded in a 5-coordinate geometry to one C and four P atoms. The Cr–C bond length is 2.29 Å. There are two shorter (2.48 Å) and two longer (2.53 Å) Cr–P bond lengths. In the eighth Cr site, Cr is bonded to four P atoms to form a mixture of distorted corner and edge-sharing CrP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.35 Å) Cr–P bond lengths. In the ninth Cr site, Cr is bonded to four P atoms to form a mixture of distorted corner and edge-sharing CrP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.33 Å) Cr–P bond lengths. In the tenth Cr site, Cr is bonded in a 4-coordinate geometry to two equivalent C and two equivalent P atoms. Both Cr–C bond lengths are 2.14 Å. Both Cr–P bond lengths are 2.39 Å. In the eleventh Cr site, Cr is bonded to four P atoms to form a mixture of distorted corner and edge-sharing CrP4 tetrahedra. There are two shorter (2.26 Å) and two longer (2.33 Å) Cr–P bond lengths. In the twelfth Cr site, Cr is bonded to four P atoms to form a mixture of distorted corner and edge-sharing CrP4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.34 Å) Cr–P bond lengths. In the thirteenth Cr site, Cr is bonded in a 4-coordinate geometry to two equivalent C and two P atoms. Both Cr–C bond lengths are 2.15 Å. There are one shorter (2.42 Å) and one longer (2.43 Å) Cr–P bond lengths. In the fourteenth Cr site, Cr is bonded to four P atoms to form a mixture of distorted corner and edge-sharing CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.27–2.32 Å. C is bonded in a 9-coordinate geometry to nine Cr atoms. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to nine Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4OF11 by Materials Project

Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.93–1.99 Å. In the second Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There is two shorter (1.94 Å) and four longer (1.95 Å) Cr–F bond length. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. There is three shorter (1.94 Å) and three longer (1.95 Å) Cr–F bond length. In the fourth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.94–2.01 Å. In the fifth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.94–2.00 Å. In the sixth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is three shorter (1.94 Å) and three longer (1.95 Å) Cr–F bond length. In the seventh Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.93–1.99 Å. In the eighth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 35–38°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4OF11 by Materials Project

Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.93–1.99 Å. In the second Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is three shorter (1.94 Å) and three longer (1.95 Å) Cr–F bond length. In the fourth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the fifth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the sixth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the seventh Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.93–1.99 Å. In the eighth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4OF11 by Materials Project

Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the second Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is two shorter (1.94 Å) and four longer (1.95 Å) Cr–F bond length. In the fourth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. The Cr–O bond length is 1.85 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the fifth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. The Cr–O bond length is 1.85 Å. There are a spread of Cr–F bond distances ranging from 1.95–1.98 Å. In the sixth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is two shorter (1.94 Å) and four longer (1.95 Å) Cr–F bond length. In the seventh Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.83 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the eighth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr4OF11 by Materials Project

Cr4OF11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–2.00 Å. In the second Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–1.99 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. In the fourth Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–2.00 Å. In the fifth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of Cr–F bond distances ranging from 1.94–1.97 Å. In the sixth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 37–38°. All Cr–F bond lengths are 1.95 Å. In the seventh Cr+3.25+ site, Cr+3.25+ is bonded to one O2- and five F1- atoms to form corner-sharing CrOF5 octahedra. The corner-sharing octahedra tilt angles range from 36–39°. The Cr–O bond length is 1.84 Å. There are a spread of Cr–F bond distances ranging from 1.94–2.00 Å. In the eighth Cr+3.25+ site, Cr+3.25+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of Cr–F bond distances ranging from 1.94–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the nineteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twentieth F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two Cr+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr10Sb3Te7 by Materials Project

Cr10Sb3Te7 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Cr+2.30+ sites. In the first Cr+2.30+ site, Cr+2.30+ is bonded to one Sb3- and five Te2- atoms to form CrSbTe5 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. The Cr–Sb bond length is 2.82 Å. There are a spread of Cr–Te bond distances ranging from 2.76–2.84 Å. In the second Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form a mixture of edge, face, and corner-sharing CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are one shorter (2.78 Å) and one longer (2.81 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.78–2.83 Å. In the third Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.77 Å) and one longer (2.79 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.76–2.84 Å. In the fourth Cr+2.30+ site, Cr+2.30+ is bonded to one Sb3- and five Te2- atoms to form CrSbTe5 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. The Cr–Sb bond length is 2.79 Å. There are a spread of Cr–Te bond distances ranging from 2.80–2.86 Å. In the fifth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.74 Å) and one longer (2.76 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.72–2.89 Å. In the sixth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.77 Å) and one longer (2.79 Å) Cr–Sb bond lengths. There are three shorter (2.83 Å) and one longer (2.84 Å) Cr–Te bond lengths. In the seventh Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSbTe5 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are one shorter (2.77 Å) and one longer (2.78 Å) Cr–Sb bond lengths. There are a spread of Cr–Te bond distances ranging from 2.76–2.84 Å. In the eighth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. Both Cr–Sb bond lengths are 2.81 Å. There are a spread of Cr–Te bond distances ranging from 2.78–2.83 Å. In the ninth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSb2Te4 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. Both Cr–Sb bond lengths are 2.80 Å. There are a spread of Cr–Te bond distances ranging from 2.81–2.85 Å. In the tenth Cr+2.30+ site, Cr+2.30+ is bonded to two Sb3- and four Te2- atoms to form CrSb2Te4 octahedra that share corners with twelve CrSbTe5 octahedra, edges with six CrSb2Te4 octahedra, and faces with two CrSbTe5 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are one shorter (2.80 Å) and one longer (2.81 Å) Cr–Sb bond lengths. All Cr–Te bond lengths are 2.81 Å. There are three inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the third Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. There are seven inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the third Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the fourth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the fifth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.30+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3(Cr5Te8)4 by Materials Project

Rb3(Cr5Te8)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two Cr+3.05+ and eight Te2- atoms. There are one shorter (3.03 Å) and one longer (3.06 Å) Rb–Cr bond lengths. There are a spread of Rb–Te bond distances ranging from 3.48–4.05 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to two equivalent Cr+3.05+ and eight Te2- atoms. Both Rb–Cr bond lengths are 3.05 Å. There are a spread of Rb–Te bond distances ranging from 3.52–3.95 Å. There are ten inequivalent Cr+3.05+ sites. In the first Cr+3.05+ site, Cr+3.05+ is bonded to one Rb1+ and five Te2- atoms to form distorted CrRbTe5 octahedra that share a cornercorner with one CrRbTe5 octahedra and an edgeedge with one CrTe5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 0°. There are a spread of Cr–Te bond distances ranging from 2.65–3.09 Å. In the second Cr+3.05+ site, Cr+3.05+ is bonded to one Rb1+ and five Te2- atoms to form a mixture of distorted edge and corner-sharing CrRbTe5 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cr–Te bond distances ranging from 2.65–3.10 Å. In the third Cr+3.05+ site, Cr+3.05+ is bonded to five Te2- atoms to form distorted edge-sharing CrTe5 trigonal bipyramids. There are a spread of Cr–Te bond distances ranging from 2.66–3.11 Å. In the fourth Cr+3.05+ site, Cr+3.05+ is bonded to one Rb1+ and five Te2- atoms to form a mixture of distorted edge and corner-sharing CrRbTe5 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cr–Te bond distances ranging from 2.66–3.09 Å. In the fifth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.93 Å) and one longer (1.96 Å) Cr–Te bond length. In the sixth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.93 Å) and one longer (1.96 Å) Cr–Te bond length. In the seventh Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.92 Å) and one longer (1.97 Å) Cr–Te bond length. In the eighth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.93 Å) and one longer (1.97 Å) Cr–Te bond length. In the ninth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. Both Cr–Te bond lengths are 1.87 Å. In the tenth Cr+3.05+ site, Cr+3.05+ is bonded in a distorted linear geometry to two Te2- atoms. There is one shorter (1.86 Å) and one longer (1.88 Å) Cr–Te bond length. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 1-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the second Te2- site, Te2- is bonded in a 1-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the fourth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the fifth Te2- site, Te2- is bonded in a distorted single-bond geometry to one Rb1+ and two Cr+3.05+ atoms. In the sixth Te2- site, Te2- is bonded in a distorted single-bond geometry to one Rb1+ and two Cr+3.05+ atoms. In the seventh Te2- site, Te2- is bonded in a distorted single-bond geometry to one Rb1+ and two Cr+3.05+ atoms. In the eighth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the ninth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the tenth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the eleventh Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the twelfth Te2- site, Te2- is bonded in a distorted single-bond geometry to two Cr+3.05+ atoms. In the thirteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Rb1+ and two Cr+3.05+ atoms. In the fourteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to two Rb1+ and two equivalent Cr+3.05+ atoms. In the fifteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Rb1+ and two Cr+3.05+ atoms. In the sixteenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Rb1+ and two equivalent Cr+3.05+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr12BP3 by Materials Project

Cr12BP3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to one B and two P atoms. The Cr–B bond length is 2.17 Å. There are one shorter (2.38 Å) and one longer (2.48 Å) Cr–P bond lengths. In the second Cr site, Cr is bonded in a 3-coordinate geometry to one B and two P atoms. The Cr–B bond length is 2.36 Å. There are one shorter (2.30 Å) and one longer (2.33 Å) Cr–P bond lengths. In the third Cr site, Cr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Cr–P bond distances ranging from 2.32–2.39 Å. In the fourth Cr site, Cr is bonded in a 3-coordinate geometry to one B and two P atoms. The Cr–B bond length is 2.26 Å. There are one shorter (2.31 Å) and one longer (2.37 Å) Cr–P bond lengths. In the fifth Cr site, Cr is bonded in a 2-coordinate geometry to one B and one P atom. The Cr–B bond length is 2.21 Å. The Cr–P bond length is 2.34 Å. In the sixth Cr site, Cr is bonded in a 2-coordinate geometry to two P atoms. There are one shorter (2.32 Å) and one longer (2.35 Å) Cr–P bond lengths. In the seventh Cr site, Cr is bonded in a 2-coordinate geometry to two P atoms. There are one shorter (2.32 Å) and one longer (2.38 Å) Cr–P bond lengths. In the eighth Cr site, Cr is bonded in a 2-coordinate geometry to one B and one P atom. The Cr–B bond length is 2.22 Å. The Cr–P bond length is 2.35 Å. In the ninth Cr site, Cr is bonded in a 4-coordinate geometry to two equivalent B and two P atoms. There are one shorter (2.26 Å) and one longer (2.34 Å) Cr–B bond lengths. There are one shorter (2.37 Å) and one longer (2.38 Å) Cr–P bond lengths. In the tenth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.29–2.33 Å. In the eleventh Cr site, Cr is bonded to one B and three P atoms to form distorted corner-sharing CrBP3 tetrahedra. The Cr–B bond length is 2.20 Å. There are a spread of Cr–P bond distances ranging from 2.31–2.35 Å. In the twelfth Cr site, Cr is bonded in a 4-coordinate geometry to one B and three P atoms. The Cr–B bond length is 2.19 Å. There are a spread of Cr–P bond distances ranging from 2.30–2.40 Å. B is bonded in a 9-coordinate geometry to nine Cr atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Cr3Fe31C4 by Materials Project

Sm4Cr3Fe31C4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a distorted bent 120 degrees geometry to eight Fe and two C atoms. There are a spread of Sm–Fe bond distances ranging from 3.05–3.39 Å. Both Sm–C bond lengths are 2.53 Å. In the second Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.23 Å. There are a spread of Sm–Fe bond distances ranging from 3.04–3.40 Å. There are one shorter (2.53 Å) and one longer (2.54 Å) Sm–C bond lengths. In the third Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.24 Å. There are a spread of Sm–Fe bond distances ranging from 3.04–3.40 Å. Both Sm–C bond lengths are 2.53 Å. In the fourth Sm site, Sm is bonded in a distorted bent 120 degrees geometry to one Cr, eight Fe, and two C atoms. The Sm–Cr bond length is 3.19 Å. There are a spread of Sm–Fe bond distances ranging from 3.01–3.43 Å. There are one shorter (2.53 Å) and one longer (2.54 Å) Sm–C bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. The Cr–Cr bond length is 2.15 Å. There are a spread of Cr–Fe bond distances ranging from 2.65–2.71 Å. In the second Cr site, Cr is bonded in a 1-coordinate geometry to one Sm, one Cr, and twelve Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.65–2.71 Å. In the third Cr site, Cr is bonded in a 1-coordinate geometry to one Sm and thirteen Fe atoms. There are a spread of Cr–Fe bond distances ranging from 2.32–2.75 Å. There are thirty-one inequivalent Fe sites. In the first Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with seven FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2Cr2Fe8 cuboctahedra, faces with seven FeSm2Cr2Fe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.67 Å. In the second Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2CrFe9 cuboctahedra, faces with seven FeSm2CrFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 46–48°. There are four shorter (2.44 Å) and four longer (2.45 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with six FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2Cr2Fe8 cuboctahedra, faces with six FeSm2CrFe9 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of Fe–Fe bond distances ranging from 2.42–2.67 Å. In the fourth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with eight FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with four FeSm2CrFe9 cuboctahedra, faces with eight FeSm2Cr2Fe8 cuboctahedra, and faces with two equivalent CSm2Fe4 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Fe–Fe bond distances ranging from 2.43–2.47 Å. In the fifth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with fourteen FeSm2CrFe9 cuboctahedra, edges with two FeSm3CrFe8 cuboctahedra, faces with ten FeSm2Cr2Fe8 cuboctahedra, and faces with four CSm2Fe4 octahedra. There are a spread of Fe–Fe bond distances ranging from 2.42–2.47 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to two Sm, one Cr, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.42–2.67 Å. In the seventh Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with nine FeSm2CrFe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2CrFe9 cuboctahedra, faces with eight FeSm2Cr2Fe8 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Fe–Fe bond distances ranging from 2.55–2.69 Å. In the eighth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Cr2Fe8 cuboctahedra, faces with seven FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–71°. There are a spread of Fe–Fe bond distances ranging from 2.56–2.68 Å. In the ninth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.56 Å) and one longer (2.57 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the tenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.55 Å) and one longer (2.59 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the eleventh Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. There are one shorter (2.56 Å) and one longer (2.59 Å) Fe–Fe bond lengths. The Fe–C bond length is 1.91 Å. In the twelfth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. Both Fe–Fe bond lengths are 2.56 Å. The Fe–C bond length is 1.91 Å. In the thirteenth Fe site, Fe is bonded to three Sm and nine Fe atoms to form distorted FeSm3Fe9 cuboctahedra that share corners with ten FeSm2CrFe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2CrFe9 cuboctahedra, faces with seven FeSm2Cr2Fe8 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Fe–Fe bond distances ranging from 2.55–2.68 Å. In the fourteenth Fe site, Fe is bonded to three Sm, one Cr, and eight Fe atoms to form distorted FeSm3CrFe8 cuboctahedra that share corners with nine FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with four FeSm2Cr2Fe8 cuboctahedra, faces with eight FeSm2CrFe9 cuboctahedra, and faces with two CSm2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Fe–Fe bond distances ranging from 2.56–2.69 Å. In the fifteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.92 Å. In the sixteenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.91 Å. In the seventeenth Fe site, Fe is bonded in a single-bond geometry to four Fe and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.91 Å. In the eighteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.55 Å. The Fe–C bond length is 1.91 Å. In the nineteenth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.46 Å. The Fe–C bond length is 1.84 Å. In the twentieth Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.83 Å. In the twenty-first Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.47 Å. The Fe–C bond length is 1.85 Å. In the twenty-second Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–Fe bond length is 2.48 Å. The Fe–C bond length is 1.85 Å. In the twenty-third Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2CrFe9 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with seven FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Fe–Fe bond distances ranging from 2.46–2.69 Å. In the twenty-fourth Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Cr2Fe8 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are one shorter (2.46 Å) and one longer (2.48 Å) Fe–Fe bond lengths. In the twenty-fifth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–C bond length is 1.84 Å. In the twenty-sixth Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–C bond length is 1.85 Å. In the twenty-seventh Fe site, Fe is bonded to two Sm, two Cr, and eight Fe atoms to form distorted FeSm2Cr2Fe8 cuboctahedra that share corners with seven FeSm2Cr2Fe8 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2CrFe9 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with nine FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. In the twenty-eighth Fe site, Fe is bonded to two Sm, one Cr, and nine Fe atoms to form distorted FeSm2CrFe9 cuboctahedra that share corners with seven FeSm2CrFe9 cuboctahedra, corners with four CSm2Fe4 octahedra, edges with three FeSm2Cr2Fe8 cuboctahedra, edges with two CSm2Fe4 octahedra, and faces with seven FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 22–28°. The Fe–Fe bond length is 2.69 Å. In the twenty-ninth Fe site, Fe is bonded in a single-bond geometry to two Cr, four Fe, and one C atom. The Fe–C bond length is 1.85 Å. In the thirtieth Fe site, Fe is bonded in a single-bond geometry to one Cr, four Fe, and one C atom. The Fe–C bond length is 1.85 Å. In the thirty-first Fe site, Fe is bonded in a distorted single-bond geometry to one Cr and six Fe atoms. There are four inequivalent C sites. In the first C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Cr2Fe8 cuboctahedra, and faces with six FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the second C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedra, and faces with four FeSm2CrFe9 cuboctahedra. The corner-sharing octahedra tilt angles range from 63–64°. In the third C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2Cr2Fe8 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2Cr2Fe8 cuboctahedra, and faces with five FeSm2CrFe9 cuboctahedra. The corner-sharing octahedral tilt angles are 63°. In the fourth C site, C is bonded to two Sm and four Fe atoms to form CSm2Fe4 octahedra that share corners with ten FeSm2CrFe9 cuboctahedra, corners with two CSm2Fe4 octahedra, edges with two FeSm2CrFe9 cuboctahedra, and faces with five FeSm2Cr2Fe8 cuboctahedra. The corner-sharing octahedra tilt angles range from 63–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3(Cr5Se8)4 by Materials Project

Rb3(Cr5Se8)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.45–3.89 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.57–3.77 Å. There are ten inequivalent Cr+3.05+ sites. In the first Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.47–2.67 Å. In the second Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.46–2.66 Å. In the third Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.47–2.67 Å. In the fourth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the fifth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cr–Se bond distances ranging from 2.52–2.55 Å. In the sixth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing CrSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are five shorter (2.53 Å) and one longer (2.55 Å) Cr–Se bond lengths. In the seventh Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.66 Å. In the eighth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–Se bond distances ranging from 2.49–2.65 Å. In the ninth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.49–2.66 Å. In the tenth Cr+3.05+ site, Cr+3.05+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.48–2.65 Å. There are sixteen inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.05+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to one Rb1+ and three Cr+3.05+ atoms. In the fifth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.05+ atoms. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to two Rb1+ and three Cr+3.05+ atoms. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Cr+3.05+ atoms. In the ninth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Cr+3.05+ atoms. In the tenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Cr+3.05+ atoms. In the eleventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Cr+3.05+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Cr+3.05+ atoms. In the thirteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fourteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the fifteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids. In the sixteenth Se2- site, Se2- is bonded to five Cr+3.05+ atoms to form distorted edge-sharing SeCr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗