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DOE OSTI2020

Materials Data on SrLa3Mn2Cr2O12 by Materials Project

SrLa3Cr2Mn2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.49–2.90 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.78 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.81 Å. In the third La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.85 Å. There are two inequivalent Cr+4.50+ sites. In the first Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Cr–O bond distances ranging from 1.97–2.06 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.07 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–23°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cr+4.50+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cr+4.50+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cr+4.50+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent La3+, one Cr+4.50+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one La3+, one Cr+4.50+, and one Mn2+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Cr+4.50+, and one Mn2+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two La3+, one Cr+4.50+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5Cr3O13 by Materials Project

Ca5Cr3O13 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–3.05 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.61 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.16–2.75 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share corners with three equivalent CrO4 tetrahedra and an edgeedge with one CrO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.21–2.55 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 is three shorter (1.66 Å) and one longer (1.68 Å) Cr–O bond length. In the second Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with three equivalent CaO6 pentagonal pyramids. There is one shorter (1.72 Å) and three longer (1.73 Å) Cr–O bond length. In the third Cr+5.33+ site, Cr+5.33+ is bonded to four O2- atoms to form CrO4 tetrahedra that share an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Cr–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Ca2+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one Cr+5.33+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cr+5.33+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Cr+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Ca2+ and one Cr+5.33+ atom. In the sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Ca2+ and one Cr+5.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Cr+5.33+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Cr+5.33+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Cr+5.33+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one Cr+5.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3CrC6O17 by Materials Project

Na3CrC6O17 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.97 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.89 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.83 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.99 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.52 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.76 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the second Cr site, Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are twelve inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.29 Å) C–O bond length. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the eleventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the twelfth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two Na and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Na and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Na and one O atom. The O–O bond length is 1.30 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. The O–O bond length is 1.29 Å. In the tenth O site, O is bonded in a linear geometry to one Na and one O atom. The O–O bond length is 1.28 Å. In the eleventh O site, O is bonded in a water-like geometry to two Na atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Cr, and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.29 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one Na and one C atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Na, one Cr, and one C atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two Na and one C atom. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Na atoms. In the twenty-first O site, O is bonded in a water-like geometry to two Na atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one O atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to one Na, one Cr, and one C atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one C atom. In the twenty-ninth O site, O is bonded in a single-bond geometry to one Na atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to two Na and one C atom. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the thirty-second O site, O is bonded in a trigonal planar geometry to one Na, one Cr, and one C atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to two Na and one C atom. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to two Na and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr7C3 by Materials Project

Cr7C3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to three C atoms. There are a spread of Cr–C bond distances ranging from 2.01–2.04 Å. In the second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to two C atoms. Both Cr–C bond lengths are 2.07 Å. In the third Cr site, Cr is bonded in a distorted trigonal planar geometry to three C atoms. There are one shorter (1.99 Å) and two longer (2.02 Å) Cr–C bond lengths. In the fourth Cr site, Cr is bonded in a distorted L-shaped geometry to two equivalent C atoms. Both Cr–C bond lengths are 2.07 Å. In the fifth Cr site, Cr is bonded in a 3-coordinate geometry to three C atoms. There are one shorter (1.99 Å) and two longer (2.04 Å) Cr–C bond lengths. There are two inequivalent C sites. In the first C site, C is bonded in a 6-coordinate geometry to six Cr atoms. In the second C site, C is bonded in a 6-coordinate geometry to six Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCr2 by Materials Project

ZrCr2 is Hexagonal Laves-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Cr atoms. There are one shorter (3.09 Å) and three longer (3.10 Å) Zr–Zr bond lengths. There are a spread of Zr–Cr bond distances ranging from 2.96–2.98 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and twelve Cr atoms. The Zr–Zr bond length is 3.10 Å. There are a spread of Zr–Cr bond distances ranging from 2.95–2.98 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. There are two shorter (2.51 Å) and four longer (2.54 Å) Cr–Cr bond lengths. In the second Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.52–2.55 Å. In the third Cr site, Cr is bonded to six Zr and six Cr atoms to form a mixture of edge, face, and corner-sharing CrZr6Cr6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(Cr3P2)2 by Materials Project

U(Cr3P2)2 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. U is bonded to six Cr and six P atoms to form distorted UCr6P6 cuboctahedra that share corners with four equivalent CrU2P4 tetrahedra, edges with eight CrU2P4 tetrahedra, and faces with two equivalent UCr6P6 cuboctahedra. There are two shorter (2.97 Å) and four longer (3.01 Å) U–Cr bond lengths. There are four shorter (2.84 Å) and two longer (2.87 Å) U–P bond lengths. There are four inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with two equivalent UCr6P6 cuboctahedra, corners with ten CrU2P4 tetrahedra, edges with three equivalent UCr6P6 cuboctahedra, edges with five equivalent CrU2P4 tetrahedra, and faces with two CrU2P4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.33–2.35 Å. 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 2.39–2.41 Å. In the third Cr site, Cr is bonded to two equivalent U and four P atoms to form distorted CrU2P4 tetrahedra that share corners with four equivalent CrU2P4 tetrahedra, edges with two equivalent UCr6P6 cuboctahedra, edges with two equivalent CrU2P4 tetrahedra, and faces with two equivalent CrU2P4 tetrahedra. There are two shorter (2.31 Å) and two longer (2.35 Å) Cr–P bond lengths. In the fourth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.39 Å) and one longer (2.48 Å) Cr–P bond lengths. There are three inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to two equivalent U and six 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 Cr3SbO8 by Materials Project

Cr3SbO8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. 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 SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Cr–O bond distances ranging from 1.96–2.06 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, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.92–2.02 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 SbO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.86–2.10 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six CrO6 octahedra and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.67+ and one Sb5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+3.67+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Cr+3.67+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Cr+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.67+ and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+3.67+ and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+3.67+ and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr+3.67+ and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3WO8 by Materials Project

Li2WCr3O8 is Spinel-derived 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 three equivalent WO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three equivalent WO6 octahedra, corners with three CrO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 61–63°. There are a spread of Li–O bond distances ranging from 1.78–2.01 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CrO6 octahedra, corners with six LiO4 tetrahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of W–O bond distances ranging from 1.98–2.07 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 WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. 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 WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 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 WO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one WO6 octahedra, edges with four CrO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Cr+2.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Cr+2.67+ atoms. In the third O2- site, O2- is bonded to one Li1+, one W6+, and two Cr+2.67+ atoms to form distorted OLiCr2W tetrahedra that share corners with three OLiCr3 tetrahedra, a cornercorner with one OLiCr3 trigonal pyramid, an edgeedge with one OLiCr2W tetrahedra, and an edgeedge with one OLiCr3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+ and three Cr+2.67+ 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+2.67+ atoms to form distorted OLiCr3 tetrahedra that share corners with four OLiCr2W tetrahedra and corners with three equivalent OLiCr3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one W6+, and two Cr+2.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one W6+, and two Cr+2.67+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one W6+, and two Cr+2.67+ atoms to form distorted OLiCr2W tetrahedra that share corners with three OLiCr2W tetrahedra, a cornercorner with one OLiCr3 trigonal pyramid, an edgeedge with one OLiCr2W tetrahedra, and an edgeedge with one OLiCr3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr3FeO8 by Materials Project

Li2Cr3FeO8 is Spinel-derived 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 three equivalent FeO6 octahedra and corners with nine CrO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.76–1.95 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 FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 1.92–1.97 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 FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 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 FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–O bond distances ranging from 1.92–1.98 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of Fe–O bond distances ranging from 2.04–2.11 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+, two Cr+3.67+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share corners with four OLiCr3 tetrahedra, a cornercorner with one OLiCr3 trigonal pyramid, edges with two OLiCr2Fe tetrahedra, and an edgeedge with one OLiCr3 trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form a mixture of distorted edge and corner-sharing OLiCr3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Cr+3.67+ atoms to form distorted OLiCr3 tetrahedra that share corners with six OLiCr2Fe tetrahedra and corners with three equivalent OLiCr3 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+3.67+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share corners with four OLiCr2Fe tetrahedra, a cornercorner with one OLiCr3 trigonal pyramid, edges with two OLiCr2Fe tetrahedra, and an edgeedge with one OLiCr3 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, two Cr+3.67+, and one Fe3+ atom to form distorted OLiCr2Fe tetrahedra that share corners with four OLiCr2Fe tetrahedra, a cornercorner with one OLiCr3 trigonal pyramid, edges with two OLiCr2Fe tetrahedra, and an edgeedge with one OLiCr3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Mg2Tl2Cr3O10 by Materials Project

Ba2Mg2Cr3Tl2O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.11 Å. In the second Ba2+ site, Ba2+ is bonded to five O2- atoms to form distorted BaO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra, corners with four equivalent BaO5 trigonal bipyramids, corners with four equivalent CrO5 trigonal bipyramids, and edges with four equivalent BaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Ba–O bond distances ranging from 2.65–2.78 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with four equivalent MgO5 trigonal bipyramids and edges with four equivalent CrO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.05–2.14 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mg–O bond distances ranging from 2.12–2.68 Å. There are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with four equivalent BaO5 trigonal bipyramids, corners with four equivalent CrO5 trigonal bipyramids, and edges with four equivalent MgO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to five O2- atoms to form CrO5 trigonal bipyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Cr–O bond distances ranging from 1.90–2.04 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.94–2.03 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to six O2- atoms to form distorted TlO6 octahedra that share corners with four equivalent TlO6 octahedra, a cornercorner with one BaO5 trigonal bipyramid, a cornercorner with one CrO5 trigonal bipyramid, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Tl–O bond distances ranging from 2.49–3.25 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.47–3.30 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Cr+3.33+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cr+3.33+, and one Tl1+ atom. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Cr+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and five Tl1+ atoms to form a mixture of distorted corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedral tilt angles are 12°. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Cr+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ba2+, two equivalent Mg2+, and two equivalent Cr+3.33+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cr+3.33+, and one Tl1+ atom. In the eighth O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Cr+3.33+ atoms to form distorted corner-sharing OMg2Cr2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Ba2+ and five Tl1+ atoms to form a mixture of corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Mg2+ and two equivalent Cr+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Co by Materials Project

Cr3Co is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded to eight Cr and four equivalent Co atoms to form CrCr8Co4 cuboctahedra that share corners with four equivalent CoCr12 cuboctahedra, corners with fourteen CrCr8Co4 cuboctahedra, edges with six equivalent CoCr12 cuboctahedra, edges with twelve CrCr8Co4 cuboctahedra, faces with four equivalent CoCr12 cuboctahedra, and faces with sixteen CrCr8Co4 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.50–2.57 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Cr–Co bond lengths. In the second Cr site, Cr is bonded to eight Cr and four equivalent Co atoms to form CrCr8Co4 cuboctahedra that share corners with four equivalent CoCr12 cuboctahedra, corners with fourteen CrCr8Co4 cuboctahedra, edges with six equivalent CoCr12 cuboctahedra, edges with twelve CrCr8Co4 cuboctahedra, faces with four equivalent CoCr12 cuboctahedra, and faces with sixteen CrCr8Co4 cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.50–2.57 Å. There are two shorter (2.52 Å) and two longer (2.54 Å) Cr–Co bond lengths. In the third Cr site, Cr is bonded to eight Cr and four equivalent Co atoms to form CrCr8Co4 cuboctahedra that share corners with four equivalent CoCr12 cuboctahedra, corners with fourteen CrCr8Co4 cuboctahedra, edges with six equivalent CoCr12 cuboctahedra, edges with twelve CrCr8Co4 cuboctahedra, faces with four equivalent CoCr12 cuboctahedra, and faces with sixteen CrCr8Co4 cuboctahedra. There are two shorter (2.52 Å) and two longer (2.54 Å) Cr–Co bond lengths. Co is bonded to twelve Cr atoms to form CoCr12 cuboctahedra that share corners with six equivalent CoCr12 cuboctahedra, corners with twelve CrCr8Co4 cuboctahedra, edges with eighteen CrCr8Co4 cuboctahedra, faces with eight equivalent CoCr12 cuboctahedra, and faces with twelve CrCr8Co4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnAl2Cr3 by Materials Project

Cr3MnAl2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 8-coordinate geometry to four equivalent Cr and five Al atoms. All Cr–Cr bond lengths are 2.36 Å. There are four shorter (2.62 Å) and one longer (2.76 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded in a 8-coordinate geometry to four equivalent Mn and five Al atoms. All Cr–Mn bond lengths are 2.39 Å. There are four shorter (2.60 Å) and one longer (2.75 Å) Cr–Al bond lengths. In the third Cr site, Cr is bonded in a 8-coordinate geometry to four equivalent Cr and five Al atoms. There are four shorter (2.62 Å) and one longer (2.76 Å) Cr–Al bond lengths. Mn is bonded in a 8-coordinate geometry to four equivalent Cr and five Al atoms. There are four shorter (2.57 Å) and one longer (2.79 Å) Mn–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 8-coordinate geometry to six Cr, four equivalent Mn, and four equivalent Al atoms. All Al–Al bond lengths are 2.92 Å. In the second Al site, Al is bonded in a 8-coordinate geometry to nine Cr, one Mn, and four equivalent Al atoms. All Al–Al bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr6C3N by Materials Project

Cr6C3N crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to four C4- atoms to form corner-sharing CrC4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.00 Å) Cr–C bond length. In the second Cr+2.50+ site, Cr+2.50+ is bonded to two equivalent C4- and two equivalent N3- atoms to form corner-sharing CrC2N2 tetrahedra. Both Cr–C bond lengths are 1.99 Å. Both Cr–N bond lengths are 1.94 Å. In the third Cr+2.50+ site, Cr+2.50+ is bonded in a 4-coordinate geometry to four C4- atoms. There are two shorter (1.98 Å) and two longer (2.13 Å) Cr–C bond lengths. In the fourth Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to three C4- and two equivalent N3- atoms. There are two shorter (1.98 Å) and one longer (2.39 Å) Cr–C bond lengths. Both Cr–N bond lengths are 2.09 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Cr+2.50+ atoms to form a mixture of corner and edge-sharing CCr6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. In the second C4- site, C4- is bonded in a 8-coordinate geometry to eight Cr+2.50+ atoms. N3- is bonded in a 6-coordinate geometry to six Cr+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3B12Rh25 by Materials Project

Cr3Rh25B12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 2-coordinate geometry to one Rh and two B atoms. The Cr–Rh bond length is 2.71 Å. There are one shorter (2.22 Å) and one longer (2.26 Å) Cr–B bond lengths. In the second Cr site, Cr is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Cr–B bond lengths. In the third Cr site, Cr is bonded in a 2-coordinate geometry to one Rh and two B atoms. The Cr–Rh bond length is 2.71 Å. There are one shorter (2.22 Å) and one longer (2.28 Å) Cr–B bond lengths. There are twenty-five inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to three B atoms. There are two shorter (2.21 Å) and one longer (2.22 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are two shorter (2.20 Å) and one longer (2.23 Å) Rh–B bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.17–2.20 Å. In the fourth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.15–2.19 Å. In the fifth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.09–2.26 Å. In the sixth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.10–2.23 Å. In the seventh Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.10–2.25 Å. In the eighth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.23 Å. In the ninth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.18 Å. In the tenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.23 Å. In the eleventh Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.08–2.23 Å. In the twelfth Rh site, Rh is bonded in a 3-coordinate geometry to two Cr and three B atoms. There are a spread of Rh–B bond distances ranging from 2.11–2.21 Å. In the thirteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.08–2.24 Å. In the fourteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.08–2.22 Å. In the fifteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are one shorter (2.10 Å) and two longer (2.22 Å) Rh–B bond lengths. In the sixteenth Rh site, Rh is bonded in a 3-coordinate geometry to three B atoms. There are a spread of Rh–B bond distances ranging from 2.10–2.24 Å. In the seventeenth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Rh–B bond lengths. In the eighteenth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. Both Rh–B bond lengths are 2.14 Å. In the nineteenth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.12 Å) and one longer (2.14 Å) Rh–B bond lengths. In the twentieth Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. Both Rh–B bond lengths are 2.18 Å. In the twenty-first Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. Both Rh–B bond lengths are 2.19 Å. In the twenty-second Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.18 Å) and one longer (2.19 Å) Rh–B bond lengths. In the twenty-third Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.11 Å) and one longer (2.16 Å) Rh–B bond lengths. In the twenty-fourth Rh site, Rh is bonded in a 2-coordinate geometry to two B atoms. There are one shorter (2.13 Å) and one longer (2.14 Å) Rh–B bond lengths. In the twenty-fifth Rh site, Rh is bonded in a distorted water-like geometry to two B atoms. There are one shorter (2.11 Å) and one longer (2.15 Å) Rh–B bond lengths. There are twelve inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the second B site, B is bonded in a 6-coordinate geometry to two Cr and four Rh atoms. In the third B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the fourth B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the fifth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the sixth B site, B is bonded in a 6-coordinate geometry to one Cr and five Rh atoms. In the seventh B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the eighth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the ninth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the tenth B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the eleventh B site, B is bonded in a 6-coordinate geometry to six Rh atoms. In the twelfth B site, B is bonded in a 6-coordinate geometry to six Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb6Al39Cr8 by Materials Project

Tb6Cr8Al39 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Tb is bonded in a 6-coordinate geometry to one Tb, three Cr, and thirteen Al atoms. The Tb–Tb bond length is 3.45 Å. There are two shorter (3.23 Å) and one longer (3.49 Å) Tb–Cr bond lengths. There are a spread of Tb–Al bond distances ranging from 3.01–3.42 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share faces with six equivalent AlTb2Al9Cr cuboctahedra. There are six shorter (2.61 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Tb and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.45–2.74 Å. In the third Cr site, Cr is bonded to three equivalent Tb and nine Al atoms to form CrTb3Al9 cuboctahedra that share corners with three equivalent CrTb3Al9 cuboctahedra, edges with three equivalent AlTb2Al9Cr cuboctahedra, faces with two equivalent CrTb3Al9 cuboctahedra, and faces with three equivalent AlTb2Al9Cr cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.62–2.79 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Tb, two equivalent Cr, and six Al atoms. There are two shorter (2.74 Å) and two longer (2.76 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Tb, three Cr, and seven Al atoms. There are one shorter (2.88 Å) and two longer (3.01 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are two shorter (2.86 Å) and four longer (2.87 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Tb, one Cr, and nine Al atoms to form distorted AlTb2Al9Cr cuboctahedra that share a cornercorner with one AlTb2Al9Cr cuboctahedra, an edgeedge with one AlTb2Al9Cr cuboctahedra, edges with two equivalent CrTb3Al9 cuboctahedra, faces with three CrAl12 cuboctahedra, and faces with four equivalent AlTb2Al9Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.71–2.91 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Tb, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr2(MoO4)3 by Materials Project

LiCr2(MoO4)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with five MoO4 tetrahedra, edges with two equivalent CrO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 2.03–2.29 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–57°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four CrO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–57°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three CrO6 octahedra and corners with three equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 6–52°. There are a spread of Mo–O bond distances ranging from 1.76–1.88 Å. There are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.21 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six MoO4 tetrahedra and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two equivalent Cr+2.50+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr+2.50+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr+2.50+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Cr+2.50+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr+2.50+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Cr+2.50+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr+2.50+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Cr+2.50+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Cr+2.50+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Mo6+, and one Cr+2.50+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Cr+2.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Al39Cr8 by Materials Project

Sm6Cr8Al39 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to one Sm, three Cr, and thirteen Al atoms. The Sm–Sm bond length is 3.45 Å. There are two shorter (3.24 Å) and one longer (3.52 Å) Sm–Cr bond lengths. There are a spread of Sm–Al bond distances ranging from 3.04–3.44 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share faces with six equivalent AlSm2Al9Cr cuboctahedra. There are six shorter (2.63 Å) and six longer (2.78 Å) Cr–Al bond lengths. In the second Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Sm and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.46–2.76 Å. In the third Cr site, Cr is bonded to three equivalent Sm and nine Al atoms to form CrSm3Al9 cuboctahedra that share corners with three equivalent CrSm3Al9 cuboctahedra, edges with three equivalent AlSm2Al9Cr cuboctahedra, faces with two equivalent CrSm3Al9 cuboctahedra, and faces with three equivalent AlSm2Al9Cr cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.64–2.80 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, two Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–3.12 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to four equivalent Sm, two equivalent Cr, and six Al atoms. There are two shorter (2.75 Å) and two longer (2.78 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Sm, three Cr, and seven Al atoms. There are one shorter (2.90 Å) and two longer (3.01 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 2-coordinate geometry to two equivalent Cr and ten Al atoms. There are two shorter (2.85 Å) and four longer (2.88 Å) Al–Al bond lengths. In the fifth Al site, Al is bonded to two equivalent Sm, one Cr, and nine Al atoms to form distorted AlSm2Al9Cr cuboctahedra that share a cornercorner with one AlSm2Al9Cr cuboctahedra, an edgeedge with one AlSm2Al9Cr cuboctahedra, edges with two equivalent CrSm3Al9 cuboctahedra, faces with three CrAl12 cuboctahedra, and faces with four equivalent AlSm2Al9Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.73–2.92 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to one Sm, two Cr, and nine Al atoms. Both Al–Al bond lengths are 2.93 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(Al5Cr)2 by Materials Project

CaCr2Al10 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to four equivalent Cr and twelve Al atoms. All Ca–Cr bond lengths are 3.36 Å. There are four shorter (3.17 Å) and eight longer (3.31 Å) Ca–Al bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Ca–Al bond distances ranging from 3.18–3.33 Å. Cr is bonded in a 12-coordinate geometry to one Ca and ten Al atoms. There are a spread of Cr–Al bond distances ranging from 2.53–2.76 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.58–3.10 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. Both Al–Cr bond lengths are 2.73 Å. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Ca, two equivalent Cr, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.81–2.92 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. Both Al–Ca bond lengths are 3.31 Å. Both Al–Cr bond lengths are 2.53 Å. There are two shorter (2.72 Å) and two longer (2.93 Å) Al–Al bond lengths. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the eighth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. Both Al–Cr bond lengths are 2.53 Å. There are a spread of Al–Al bond distances ranging from 2.72–2.93 Å. In the ninth Al site, Al is bonded in a 12-coordinate geometry to one Ca, two equivalent Cr, and eight Al atoms. Both Al–Al bond lengths are 2.64 Å. In the tenth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Ca, two equivalent Cr, and eight Al atoms. Both Al–Al bond lengths are 2.81 Å.

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