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DOE OSTI2020

Materials Data on La6Sm2V5Cr3O24 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Cr3O13 by Materials Project

Ba5Cr3O13 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.17 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.42–3.01 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–3.10 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.47–2.97 Å. There are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.72–1.75 Å. In the second Cr+5.33+ site, Cr+5.33+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.73 Å) and one longer (1.74 Å) Cr–O bond length. In the third Cr+5.33+ site, Cr+5.33+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.66 Å) and three longer (1.67 Å) Cr–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Cr+5.33+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one Cr+5.33+ atom. In the thirteenth O2- site, O2- is bonded in a trigonal planar geometry to three Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Cr3SbO12 by Materials Project

Li8Cr3SbO12 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–50°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent SbO6 octahedra, corners with six LiO6 octahedra, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of Li–O bond distances ranging from 2.11–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent SbO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of Li–O bond distances ranging from 2.08–2.20 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent SbO6 octahedra, edges with three LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Li–O bond distances ranging from 2.14–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent CrO6 octahedra, corners with six LiO6 octahedra, edges with three LiO6 octahedra, edges with three CrO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Li–O bond distances ranging from 2.11–2.18 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, corners with six CrO6 octahedra, an edgeedge with one SbO6 octahedra, edges with two equivalent CrO6 octahedra, edges with three LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Li–O bond distances ranging from 2.13–2.19 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent CrO6 octahedra, corners with eight LiO6 octahedra, an edgeedge with one SbO6 octahedra, edges with five LiO6 octahedra, and faces with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. There are three inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–52°. There are a spread of Cr–O bond distances ranging from 1.89–2.04 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Cr–O bond distances ranging from 1.88–2.09 Å. In the third Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent SbO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with ten LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four LiO6 octahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–52°. There are a spread of Sb–O bond distances ranging from 2.00–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Cr+3.67+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLi4CrSb pentagonal pyramids. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr+3.67+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr+3.67+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded to four Li1+ and two Cr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi4Cr2 pentagonal pyramids. In the seventh O2- site, O2- is bonded to four Li1+ and two Cr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLi4Cr2 pentagonal pyramids. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr+3.67+, and one Sb5+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr+3.67+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr+3.67+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+, one Cr+3.67+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded to four Li1+, one Cr+3.67+, and one Sb5+ atom to form a mixture of distorted edge and corner-sharing OLi4CrSb pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cr3(PO4)4 by Materials Project

Li5Cr3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.09 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.10 Å. In the third 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 1.93–2.22 Å. In the fourth 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 1.96–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Li–O bond distances ranging from 2.04–2.22 Å. There are three inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.97–2.09 Å. In the third Cr+2.33+ site, Cr+2.33+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.06–2.30 Å. There are four 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 CrO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one CrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one CrO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one CrO5 trigonal bipyramid, and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two equivalent CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two Cr+2.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Cr+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr+2.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.33+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrGa by Materials Project

CrGa crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Cr and six equivalent Ga atoms to form CrCr6Ga6 cuboctahedra that share faces with two equivalent GaCr12 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. All Cr–Ga bond lengths are 2.62 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.79 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.69 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. Both Cr–Cr bond lengths are 2.65 Å. There are a spread of Cr–Ga bond distances ranging from 2.48–2.70 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded to twelve Cr atoms to form GaCr12 cuboctahedra that share faces with two equivalent CrCr6Ga6 cuboctahedra. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–3.00 Å. In the third Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5S8 by Materials Project

Cr5S8 is beta indium sulfide-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are four shorter (2.43 Å) and two longer (2.46 Å) Cr–S bond lengths. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of corner and face-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are four shorter (2.41 Å) and two longer (2.44 Å) Cr–S bond lengths. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–S bond distances ranging from 2.31–2.44 Å. In the fourth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge, corner, and face-sharing CrS6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–S bond distances ranging from 2.31–2.45 Å. In the fifth Cr+3.20+ site, Cr+3.20+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of Cr–S bond distances ranging from 2.33–2.46 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the third S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.20+ atoms. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Cr+3.20+ atoms. In the sixth S2- site, S2- is bonded to four Cr+3.20+ atoms to form a mixture of edge and corner-sharing SCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cr5(PO4)6 by Materials Project

Mg2Cr5(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with five PO4 tetrahedra, and edges with two CrO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Mg–O bond distances ranging from 2.01–2.09 Å. There are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.94–2.15 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cr–O bond distances ranging from 1.94–2.08 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with six PO4 tetrahedra, and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cr–O bond distances ranging from 2.05–2.29 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–61°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CrO6 octahedra and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–55°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CrO6 octahedra and corners with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 34–61°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr+2.80+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.80+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.80+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr+2.80+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr+2.80+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.80+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.80+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.80+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr+2.80+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr+2.80+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cr+2.80+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn2Cr5(PO4)6 by Materials Project

Cr5Zn2(PO4)6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.94–2.14 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with six PO4 tetrahedra, and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cr–O bond distances ranging from 2.04–2.33 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with six PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 65°. There are a spread of Cr–O bond distances ranging from 1.94–2.07 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with five PO4 tetrahedra, and edges with two CrO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Zn–O bond distances ranging from 1.97–2.14 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with five CrO6 octahedra and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–60°. There is one shorter (1.51 Å) and three longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and corners with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–62°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six CrO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–55°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr+2.80+, one Zn2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr+2.80+, one Zn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr+2.80+, one Zn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr+2.80+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr+2.80+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.80+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.80+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr+2.80+, one Zn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.80+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.80+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr+2.80+, one Zn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.80+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr6P7O24 by Materials Project

Cr6P7O24 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Cr+2.17+ sites. In the first Cr+2.17+ site, Cr+2.17+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.40 Å. In the second Cr+2.17+ site, Cr+2.17+ 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 2.02–2.28 Å. In the third Cr+2.17+ site, Cr+2.17+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.05–2.54 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with three equivalent CrO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one CrO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr+2.17+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.17+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.17+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.17+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Cr+2.17+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+2.17+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr+2.17+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.17+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+2.17+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to one Cr+2.17+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+2.17+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UCr5P3 by Materials Project

UCr5P3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. U is bonded in a 8-coordinate geometry to two equivalent Cr and six P atoms. Both U–Cr bond lengths are 2.91 Å. There are four shorter (2.82 Å) and two longer (2.90 Å) U–P bond lengths. There are five inequivalent Cr sites. In the first 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 2.44–2.53 Å. In the second Cr site, Cr is bonded to four P atoms to form a mixture of distorted edge and corner-sharing CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.36–2.41 Å. In the third Cr site, Cr is bonded to four P atoms to form distorted CrP4 tetrahedra that share corners with ten CrP4 tetrahedra and edges with three CrU2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.31–2.40 Å. In the fourth Cr site, Cr is bonded to two equivalent U and four P atoms to form a mixture of distorted edge and corner-sharing CrU2P4 tetrahedra. All Cr–P bond lengths are 2.32 Å. In the fifth 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 2.32–2.48 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Cr atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent U and seven Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr2O4 by Materials Project

LiCr2O4 is Spinel-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with six CrO6 octahedra and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.76–1.98 Å. There are four 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 two equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the second 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 LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 2.02–2.11 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 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 two equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiCr3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiCr3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiCr3 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiCr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cr4O8 by Materials Project

Li5Cr4O8 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–1.92 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.44 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.08–2.60 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There is two shorter (1.89 Å) and one longer (1.91 Å) Li–O bond length. There are four inequivalent Cr+2.75+ sites. In the first Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.10 Å. In the second Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.10–2.38 Å. In the third Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.12 Å. In the fourth Cr+2.75+ site, Cr+2.75+ is bonded to six O2- atoms to form edge-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+ and three Cr+2.75+ atoms. In the second O2- site, O2- is bonded to three Li1+ and three Cr+2.75+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–83°. In the third O2- site, O2- is bonded to three Li1+ and three Cr+2.75+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedral tilt angles are 7°. In the fourth O2- site, O2- is bonded to three Li1+ and three Cr+2.75+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 1–83°. In the fifth O2- site, O2- is bonded to three Li1+ and three Cr+2.75+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+ and three Cr+2.75+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+ and three Cr+2.75+ atoms. In the eighth O2- site, O2- is bonded to three Li1+ and three Cr+2.75+ atoms to form a mixture of distorted edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–83°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCr4O8 by Materials Project

MgCr4O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with six CrO6 octahedra, edges with three CrO6 octahedra, edges with two equivalent MgO5 square pyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–56°. There are a spread of Mg–O bond distances ranging from 2.07–2.10 Å. There are four 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, edges with four CrO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–O bond distances ranging from 1.92–2.16 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four CrO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four CrO6 octahedra, and a faceface with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Cr–O bond distances ranging from 1.88–2.18 Å. In the third 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 equivalent MgO5 square pyramids, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.92–2.04 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 four CrO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four CrO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–O bond distances ranging from 1.92–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Cr+3.50+ atoms. In the fourth O2- site, O2- is bonded to one Mg2+ and three Cr+3.50+ atoms to form OMgCr3 trigonal pyramids that share corners with two equivalent OMgCr3 trigonal pyramids, edges with two equivalent OMg2Cr3 square pyramids, and edges with two equivalent OMg2Cr3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Mg2+ and three Cr+3.50+ atoms to form distorted OMg2Cr3 trigonal bipyramids that share corners with two equivalent OMg2Cr3 square pyramids, an edgeedge with one OMg2Cr3 square pyramid, edges with two equivalent OMg2Cr3 trigonal bipyramids, and edges with two equivalent OMgCr3 trigonal pyramids. In the seventh O2- site, O2- is bonded to two equivalent Mg2+ and three Cr+3.50+ atoms to form OMg2Cr3 square pyramids that share corners with two equivalent OMg2Cr3 trigonal bipyramids, edges with two equivalent OMg2Cr3 square pyramids, an edgeedge with one OMg2Cr3 trigonal bipyramid, and edges with two equivalent OMgCr3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaCr4O8 by Materials Project

CaCr4O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.62 Å. There are four inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Cr–O bond distances ranging from 1.97–2.08 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Cr–O bond distances ranging from 1.85–2.11 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of Cr–O bond distances ranging from 1.84–2.00 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Cr–O bond distances ranging from 1.95–2.08 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Cr+3.50+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.50+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+3.50+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ca2+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cr3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to two equivalent Ca2+ and three Cr+3.50+ atoms to form a mixture of distorted edge and corner-sharing OCa2Cr3 trigonal bipyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCr4O8 by Materials Project

Cr4ZnO8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four 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, edges with four CrO6 octahedra, and edges with two equivalent ZnO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–O bond distances ranging from 1.92–2.15 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four CrO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with four CrO6 octahedra, and a faceface with one ZnO5 square pyramid. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Cr–O bond distances ranging from 1.89–2.19 Å. In the third 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 equivalent ZnO5 square pyramids, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.92–2.06 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 four CrO6 octahedra, corners with two equivalent ZnO5 square pyramids, edges with four CrO6 octahedra, and an edgeedge with one ZnO5 square pyramid. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Cr–O bond distances ranging from 1.92–2.12 Å. Zn2+ is bonded to five O2- atoms to form ZnO5 square pyramids that share corners with six CrO6 octahedra, edges with three CrO6 octahedra, edges with two equivalent ZnO5 square pyramids, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–56°. There are a spread of Zn–O bond distances ranging from 2.09–2.16 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Cr+3.50+ atoms. In the fourth O2- site, O2- is bonded to three Cr+3.50+ and one Zn2+ atom to form OZnCr3 trigonal pyramids that share corners with two equivalent OZnCr3 trigonal pyramids, edges with two equivalent OZn2Cr3 square pyramids, and edges with two equivalent OZn2Cr3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr+3.50+ atoms. In the sixth O2- site, O2- is bonded to three Cr+3.50+ and two equivalent Zn2+ atoms to form distorted OZn2Cr3 trigonal bipyramids that share corners with two equivalent OZn2Cr3 square pyramids, an edgeedge with one OZn2Cr3 square pyramid, edges with two equivalent OZn2Cr3 trigonal bipyramids, and edges with two equivalent OZnCr3 trigonal pyramids. In the seventh O2- site, O2- is bonded to three Cr+3.50+ and two equivalent Zn2+ atoms to form OZn2Cr3 square pyramids that share corners with two equivalent OZn2Cr3 trigonal bipyramids, edges with two equivalent OZn2Cr3 square pyramids, an edgeedge with one OZn2Cr3 trigonal bipyramid, and edges with two equivalent OZnCr3 trigonal pyramids. In the eighth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta3Cr5N4 by Materials Project

(CrTaN)2TaCr3N2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one CrTaN sheet oriented in the (0, 0, 1) direction and one TaCr3N2 sheet oriented in the (0, 0, 1) direction. In the CrTaN sheet, there are two inequivalent Ta sites. In the first Ta site, Ta is bonded to five N atoms to form a mixture of distorted corner and edge-sharing TaN5 square pyramids. There are four shorter (2.14 Å) and one longer (2.30 Å) Ta–N bond lengths. In the second Ta site, Ta is bonded to five N atoms to form a mixture of distorted corner and edge-sharing TaN5 square pyramids. There are four shorter (2.14 Å) and one longer (2.32 Å) Ta–N bond lengths. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 2.10 Å. In the second Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 2.08 Å. There are two inequivalent N sites. In the first N site, N is bonded to five Ta and one Cr atom to form a mixture of corner and edge-sharing NTa5Cr octahedra. The corner-sharing octahedral tilt angles are 19°. In the second N site, N is bonded to five Ta and one Cr atom to form a mixture of corner and edge-sharing NTa5Cr octahedra. The corner-sharing octahedral tilt angles are 18°. In the TaCr3N2 sheet, Ta is bonded to five N atoms to form TaN5 square pyramids that share corners with four equivalent TaN5 square pyramids, edges with four equivalent TaN5 square pyramids, and edges with four equivalent CrN5 square pyramids. There are four shorter (2.13 Å) and one longer (2.23 Å) Ta–N bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 2.06 Å. In the second Cr site, Cr is bonded in a single-bond geometry to one N atom. The Cr–N bond length is 1.87 Å. In the third Cr site, Cr is bonded to five N atoms to form CrN5 square pyramids that share corners with four equivalent CrN5 square pyramids, edges with four equivalent TaN5 square pyramids, and edges with four equivalent CrN5 square pyramids. There are four shorter (2.12 Å) and one longer (2.17 Å) Cr–N bond lengths. There are two inequivalent N sites. In the first N site, N is bonded to four equivalent Ta and two Cr atoms to form a mixture of corner and edge-sharing NTa4Cr2 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second N site, N is bonded to one Ta and five Cr atoms to form NTaCr5 octahedra that share corners with four equivalent NTaCr5 octahedra and edges with eight NTa4Cr2 octahedra. The corner-sharing octahedral tilt angles are 12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrPd by Materials Project

PdCr crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Cr and six equivalent Pd atoms to form distorted CrCr6Pd6 cuboctahedra that share corners with twelve CrCr6Pd6 cuboctahedra, edges with twelve CrCr6Pd6 cuboctahedra, edges with twelve equivalent PdCr6Pd6 cuboctahedra, faces with six equivalent CrCr6Pd6 cuboctahedra, and faces with twelve equivalent PdCr6Pd6 cuboctahedra. All Cr–Cr bond lengths are 2.68 Å. All Cr–Pd bond lengths are 2.68 Å. In the second Cr site, Cr is bonded to six equivalent Cr and six Pd atoms to form distorted CrCr6Pd6 cuboctahedra that share corners with five equivalent PdCr6Pd10 cuboctahedra, corners with twelve CrCr6Pd6 cuboctahedra, edges with ten PdCr6Pd6 cuboctahedra, edges with twelve CrCr6Pd6 cuboctahedra, faces with six equivalent CrCr6Pd6 cuboctahedra, and faces with fifteen PdCr6Pd6 cuboctahedra. All Cr–Cr bond lengths are 2.68 Å. All Cr–Pd bond lengths are 2.68 Å. In the third Cr site, Cr is bonded to six equivalent Cr and six Pd atoms to form distorted CrCr6Pd6 cuboctahedra that share corners with five equivalent PdCr6Pd10 cuboctahedra, corners with twelve CrCr6Pd6 cuboctahedra, edges with ten PdCr6Pd6 cuboctahedra, edges with twelve CrCr6Pd6 cuboctahedra, faces with six equivalent CrCr6Pd6 cuboctahedra, and faces with fifteen PdCr6Pd6 cuboctahedra. All Cr–Cr bond lengths are 2.68 Å. All Cr–Pd bond lengths are 2.68 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Cr and six equivalent Pd atoms to form distorted PdCr6Pd6 cuboctahedra that share corners with twelve PdCr6Pd6 cuboctahedra, edges with twelve CrCr6Pd6 cuboctahedra, edges with twelve PdCr6Pd6 cuboctahedra, faces with six equivalent PdCr6Pd6 cuboctahedra, and faces with twelve CrCr6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.68 Å. In the second Pd site, Pd is bonded to six Cr and ten equivalent Pd atoms to form distorted PdCr6Pd10 cuboctahedra that share corners with ten CrCr6Pd6 cuboctahedra, corners with twelve PdCr6Pd6 cuboctahedra, edges with eight CrCr6Pd6 cuboctahedra, edges with sixteen PdCr6Pd6 cuboctahedra, faces with sixteen equivalent PdCr6Pd10 cuboctahedra, and faces with eighteen CrCr6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.68–5.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbAlCr4 by Materials Project

NbCr4Al is Hexagonal Laves-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to three equivalent Nb, twelve Cr, and one Al atom. All Nb–Nb bond lengths are 2.99 Å. There are a spread of Nb–Cr bond distances ranging from 2.84–2.88 Å. The Nb–Al bond length is 2.91 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six equivalent Cr and six equivalent Al atoms to form CrAl6Cr6 cuboctahedra that share corners with twelve equivalent CrNb3Al3Cr6 cuboctahedra, edges with six equivalent CrAl6Cr6 cuboctahedra, and faces with twenty CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.40 Å. All Cr–Al bond lengths are 2.87 Å. In the second Cr site, Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form CrNb6Cr6 cuboctahedra that share corners with twelve equivalent CrNb3Al3Cr6 cuboctahedra, edges with six equivalent CrNb6Cr6 cuboctahedra, and faces with twenty CrAl6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.47 Å. In the third Cr site, Cr is bonded to three equivalent Nb, six Cr, and three equivalent Al atoms to form CrNb3Al3Cr6 cuboctahedra that share corners with eighteen CrAl6Cr6 cuboctahedra, edges with six equivalent CrNb3Al3Cr6 cuboctahedra, and faces with eighteen CrAl6Cr6 cuboctahedra. There are two shorter (2.39 Å) and two longer (2.51 Å) Cr–Cr bond lengths. There are one shorter (2.77 Å) and two longer (2.83 Å) Cr–Al bond lengths. Al is bonded in a 9-coordinate geometry to one Nb, twelve Cr, and three equivalent Al atoms. All Al–Al bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗