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Materials Data on SrLa4Cr5O15 by Materials Project

SrLa4Cr5O15 is (Cubic) Perovskite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are two shorter (2.77 Å) and ten longer (2.83 Å) Sr–O bond lengths. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent SrO12 cuboctahedra, corners with ten LaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.70–2.79 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with three equivalent SrO12 cuboctahedra, corners with nine LaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.71–2.79 Å. There are three inequivalent Cr+3.20+ sites. In the first Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is one shorter (1.95 Å) and five longer (1.96 Å) Cr–O bond length. In the second Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 4°. All Cr–O bond lengths are 1.96 Å. In the third Cr+3.20+ site, Cr+3.20+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, a faceface with one SrO12 cuboctahedra, and faces with seven LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There is two shorter (1.95 Å) and four longer (1.96 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Cr+3.20+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Cr+3.20+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr+3.20+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Cr+3.20+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two Cr+3.20+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Cr+3.20+ atoms.

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Materials Data on KCr20O40 by Materials Project

KCr20O40 is zeta iron carbide-derived structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded in a distorted body-centered cubic geometry to eight equivalent O2- atoms. All K–O bond lengths are 2.97 Å. There are three inequivalent Cr+3.95+ sites. In the first Cr+3.95+ site, Cr+3.95+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. In the second Cr+3.95+ site, Cr+3.95+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.89–1.97 Å. In the third Cr+3.95+ site, Cr+3.95+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+3.95+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.95+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.95+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cr+3.95+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one K1+ and three Cr+3.95+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+3.95+ atoms.

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Materials Data on Cr7Te8 by Materials Project

Cr7Te8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Cr+2.29+ sites. In the first Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–Te bond distances ranging from 2.77–2.89 Å. In the second Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–Te bond distances ranging from 2.79–2.88 Å. In the third Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Cr–Te bond distances ranging from 2.77–2.91 Å. In the fourth Cr+2.29+ site, Cr+2.29+ is bonded to six Te2- atoms to form a mixture of edge, face, and corner-sharing CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. All Cr–Te bond lengths are 2.85 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr+2.29+ atoms. In the second Te2- site, Te2- is bonded to five Cr+2.29+ atoms to form a mixture of distorted edge and corner-sharing TeCr5 trigonal bipyramids. In the third Te2- site, Te2- is bonded to five Cr+2.29+ atoms to form a mixture of distorted edge and corner-sharing TeCr5 square pyramids.

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Materials Data on Lu(AlCr)6 by Materials Project

Lu(CrAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Lu is bonded in a 8-coordinate geometry to twelve Cr and eight Al atoms. There are four shorter (3.28 Å) and eight longer (3.33 Å) Lu–Cr bond lengths. There are a spread of Lu–Al bond distances ranging from 2.91–3.03 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Lu, four Cr, and six Al atoms to form a mixture of distorted edge, corner, and face-sharing CrLu2Al6Cr4 cuboctahedra. There are two shorter (2.51 Å) and two longer (2.52 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.58–2.66 Å. In the second Cr site, Cr is bonded to two equivalent Lu, four equivalent Cr, and six Al atoms to form a mixture of distorted edge, corner, and face-sharing CrLu2Al6Cr4 cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.65–2.69 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Lu, six Cr, and three Al atoms. There are one shorter (2.67 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 7-coordinate geometry to one Lu, six Cr, and two equivalent Al atoms. Both Al–Al bond lengths are 3.03 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Lu, six Cr, and four Al atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cr22WC6 by Materials Project

WCr22C6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All W–Cr bond lengths are 2.59 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All Cr–Cr bond lengths are 2.41 Å. In the second Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three equivalent C atoms. All Cr–C bond lengths are 2.10 Å. In the third Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one W and two equivalent C atoms. Both Cr–C bond lengths are 2.14 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cr3NiB6 by Materials Project

Cr3NiB6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Cr–B bond distances ranging from 2.10–2.18 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.26–2.38 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to twelve B2- atoms to form a mixture of edge and face-sharing CrB12 cuboctahedra. There are a spread of Cr–B bond distances ranging from 2.27–2.36 Å. Ni2+ is bonded in a 7-coordinate geometry to seven B2- atoms. There are a spread of Ni–B bond distances ranging from 2.08–2.19 Å. There are six inequivalent B2- sites. In the first B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+ and three B2- atoms. There is two shorter (1.71 Å) and one longer (1.72 Å) B–B bond length. In the second B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+ and three B2- atoms. The B–B bond length is 1.73 Å. In the third B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+, one Ni2+, and two equivalent B2- atoms. Both B–B bond lengths are 1.77 Å. In the fourth B2- site, B2- is bonded in a 9-coordinate geometry to three Cr+3.33+, four equivalent Ni2+, and two equivalent B2- atoms. Both B–B bond lengths are 1.76 Å. In the fifth B2- site, B2- is bonded in a 9-coordinate geometry to four equivalent Cr+3.33+, two equivalent Ni2+, and three B2- atoms. In the sixth B2- site, B2- is bonded in a 9-coordinate geometry to six Cr+3.33+ and three B2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4MgCr3O12 by Materials Project

MgLa4Cr3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Mg–O bond distances ranging from 2.05–2.10 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.87 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. There are three inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There are four shorter (2.01 Å) and two longer (2.04 Å) Cr–O bond lengths. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–26°. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the third Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There is four shorter (1.92 Å) and two longer (2.03 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two La3+, and one Cr+3.33+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cr+3.33+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Cr+3.33+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+3.33+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Mg2+, three La3+, and one Cr+3.33+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on DyMn2(Cr2Ge3)2 by Materials Project

DyMn2(Cr2Ge3)2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Dy is bonded to four equivalent Mn and eight Ge atoms to form a mixture of distorted face and edge-sharing DyMn4Ge8 hexagonal bipyramids. All Dy–Mn bond lengths are 3.31 Å. There are two shorter (2.87 Å) and six longer (2.97 Å) Dy–Ge bond lengths. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to four equivalent Mn and six Ge atoms. All Cr–Mn bond lengths are 2.57 Å. There are a spread of Cr–Ge bond distances ranging from 2.53–2.69 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.55–2.69 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.55–2.69 Å. Mn is bonded in a 12-coordinate geometry to two equivalent Dy, two equivalent Cr, two equivalent Mn, and six Ge atoms. Both Mn–Mn bond lengths are 2.57 Å. There are four shorter (2.54 Å) and two longer (2.69 Å) Mn–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to four Cr and two equivalent Mn atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Dy, four Cr, and two equivalent Mn atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Dy, two equivalent Cr, four equivalent Mn, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to one Dy, six Cr, and one Ge atom.

36 MATERIALS SCIENCE↗
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Materials Data on Gd(AlCr)6 by Materials Project

Gd(CrAl)6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Gd is bonded in a 8-coordinate geometry to twelve Cr and eight Al atoms. There are four shorter (3.37 Å) and eight longer (3.40 Å) Gd–Cr bond lengths. There are a spread of Gd–Al bond distances ranging from 3.00–3.11 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded to two equivalent Gd, four Cr, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CrGd2Al6Cr4 cuboctahedra. There are two shorter (2.56 Å) and two longer (2.58 Å) Cr–Cr bond lengths. There are a spread of Cr–Al bond distances ranging from 2.63–2.72 Å. In the second Cr site, Cr is bonded to two equivalent Gd, four equivalent Cr, and six Al atoms to form a mixture of distorted edge, face, and corner-sharing CrGd2Al6Cr4 cuboctahedra. There are a spread of Cr–Al bond distances ranging from 2.68–2.78 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to one Gd, six Cr, and three Al atoms. There are one shorter (2.72 Å) and two longer (2.89 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 7-coordinate geometry to one Gd, six Cr, and two equivalent Al atoms. Both Al–Al bond lengths are 3.06 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Gd, six Cr, and four Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5As3 by Materials Project

Cr5As3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Cr–As bond distances ranging from 2.40–2.67 Å. In the second Cr site, Cr is bonded in a 6-coordinate geometry to six As atoms. There are a spread of Cr–As bond distances ranging from 2.47–2.65 Å. In the third Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Cr–As bond distances ranging from 2.44–2.52 Å. In the fourth Cr site, Cr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Cr–As bond distances ranging from 2.44–2.72 Å. There are two inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Cr atoms. In the second As site, As is bonded in a 9-coordinate geometry to nine Cr atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cr5Ge3 by Materials Project

Cr5Ge3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and six Ge atoms. The Cr–Cr bond length is 2.46 Å. There are a spread of Cr–Ge bond distances ranging from 2.46–2.66 Å. In the second Cr site, Cr is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Ge atoms. Both Cr–Cr bond lengths are 2.36 Å. All Cr–Ge bond lengths are 2.49 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to ten Cr atoms. In the second Ge site, Ge is bonded in a 10-coordinate geometry to eight equivalent Cr and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cr5O10 by Materials Project

Li3Cr5O10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with three LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.17–2.21 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Li–O bond distances ranging from 2.18–2.20 Å. There are three inequivalent Cr+3.40+ sites. In the first Cr+3.40+ site, Cr+3.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO6 octahedra, edges with three LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of Cr–O bond distances ranging from 1.99–2.05 Å. In the second Cr+3.40+ site, Cr+3.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cr–O bond distances ranging from 1.92–2.01 Å. In the third Cr+3.40+ site, Cr+3.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with four LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Cr+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+ and three Cr+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+3.40+ atoms. In the fifth O2- site, O2- is bonded to two Li1+ and three Cr+3.40+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Li4Cr2Ni3Sb3O16 by Materials Project

Li4Cr2Ni3Sb3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three equivalent CrO6 octahedra, corners with four SbO6 octahedra, and corners with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–66°. There are a spread of Li–O bond distances ranging from 1.96–2.14 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SbO6 octahedra, corners with two equivalent NiO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of Li–O bond distances ranging from 1.77–2.18 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent SbO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Li–O bond distances ranging from 1.83–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four NiO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.94–2.08 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 distorted CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four equivalent NiO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one NiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 1.92–2.21 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 two equivalent NiO6 octahedra, corners with four equivalent SbO6 octahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two equivalent NiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Cr–O bond distances ranging from 1.93–2.33 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with four equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Ni–O bond distances ranging from 1.97–2.16 Å. There are two inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.97–2.06 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with three LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with four equivalent NiO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, one Ni2+, and one Sb+4.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Cr+4.50+, and two equivalent Sb+4.33+ atoms to form distorted OLiCrSb2 trigonal pyramids that share corners with four OLiNiSb2 tetrahedra, a cornercorner with one OLiNi2Sb trigonal pyramid, and edges with two equivalent OLiCrNiSb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ni2+, and two equivalent Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Ni2+, and two equivalent Sb+4.33+ atoms to form distorted OLiNiSb2 tetrahedra that share corners with four equivalent OLiCrNiSb tetrahedra and corners with two equivalent OLiCrSb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one Sb+4.33+ atom to form distorted OLiNi2Sb tetrahedra that share corners with two equivalent OLiCrNi2 tetrahedra and corners with three equivalent OLiNi2Sb trigonal pyramids. In the sixth O2- site, O2- is bonded to one Li1+, one Cr+4.50+, one Ni2+, and one Sb+4.33+ atom to form distorted OLiCrNiSb tetrahedra that share corners with three OLiNiSb2 tetrahedra, corners with two OLiNi2Sb trigonal pyramids, an edgeedge with one OLiCrNiSb tetrahedra, and an edgeedge with one OLiCrSb2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, and two equivalent Sb+4.33+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, and two equivalent Ni2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, one Ni2+, and one Sb+4.33+ atom. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Ni2+, and one Sb+4.33+ atom to form distorted OLiNi2Sb trigonal pyramids that share corners with five OLiNi2Sb tetrahedra, a cornercorner with one OLiCrSb2 trigonal pyramid, and an edgeedge with one OLiCrNi2 tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+4.50+, one Ni2+, and one Sb+4.33+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr+4.50+, and two equivalent Ni2+ atoms to form a mixture of distorted corner and edge-sharing OLiCrNi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Cr2Co3O16 by Materials Project

Li4Ti3Cr2Co3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four TiO6 octahedra, and corners with five CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.94–2.06 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 1.79–2.06 Å. In the third 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 1.80–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four CoO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.95–2.02 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 two equivalent TiO6 octahedra, corners with four equivalent CoO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 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 two equivalent CoO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent Co+2.33+ sites. In the first Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 1.91–2.04 Å. In the second Co+2.33+ site, Co+2.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Co–O bond distances ranging from 1.95–2.08 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.50+, and one Co+2.33+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr+4.50+ atom to form distorted OLiTi2Cr tetrahedra that share corners with four OLiTi2Co tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, edges with two equivalent OLiTiCrCo tetrahedra, and an edgeedge with one OLiTi2Co trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Co+2.33+ atom to form distorted OLiTi2Co trigonal pyramids that share corners with four OLiCrCo2 tetrahedra and edges with three OLiTi2Cr tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Co+2.33+ atom to form distorted OLiTi2Co tetrahedra that share corners with six OLiTi2Cr tetrahedra and corners with four OLiCrCo2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Co+2.33+ atoms to form a mixture of distorted edge and corner-sharing OLiTiCo2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+4.50+, and one Co+2.33+ atom to form distorted OLiTiCrCo tetrahedra that share corners with four OLiTi2Cr tetrahedra, a cornercorner with one OLiCrCo2 trigonal pyramid, edges with two OLiTi2Cr tetrahedra, and an edgeedge with one OLiTi2Co trigonal pyramid. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr+4.50+ atom. In the eighth O2- site, O2- is bonded to one Li1+, one Cr+4.50+, and two equivalent Co+2.33+ atoms to form distorted OLiCrCo2 trigonal pyramids that share corners with six OLiCrCo2 tetrahedra and an edgeedge with one OLiTiCo2 tetrahedra. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.50+, and one Co+2.33+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Co+2.33+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+4.50+, and one Co+2.33+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one Cr+4.50+, and two equivalent Co+2.33+ atoms to form distorted OLiCrCo2 tetrahedra that share corners with two equivalent OLiTiCo2 tetrahedra and corners with three OLiCrCo2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Cr2Fe3O16 by Materials Project

Li4Ti3Cr2Fe3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four TiO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.97–2.04 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 1.79–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one FeO6 octahedra, corners with two equivalent TiO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 60–64°. There are a spread of Li–O bond distances ranging from 1.78–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four FeO6 octahedra, and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There is one shorter (1.99 Å) and three longer (2.00 Å) Li–O bond length. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. There are two 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 TiO6 octahedra, corners with four equivalent FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one FeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 2.04–2.07 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 two equivalent FeO6 octahedra, corners with four equivalent TiO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one TiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 2.02–2.13 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, and edges with four equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent TiO6 octahedra, edges with two equivalent FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+3.50+, and one Fe3+ atom. In the second O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Cr+3.50+ atom to form distorted OLiTi2Cr tetrahedra that share corners with four OLiTi2Fe tetrahedra, a cornercorner with one OLiTiFe2 trigonal pyramid, and edges with two equivalent OLiTiCrFe tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded to one Li1+, two equivalent Ti4+, and one Fe3+ atom to form distorted corner-sharing OLiTi2Fe tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Fe3+ atoms to form distorted corner-sharing OLiTiFe2 tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+3.50+, and one Fe3+ atom to form distorted OLiTiCrFe tetrahedra that share corners with four OLiTi2Cr tetrahedra, a cornercorner with one OLiTiFe2 trigonal pyramid, and edges with two OLiTi2Cr tetrahedra. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Ti4+, and one Cr+3.50+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Cr+3.50+, and one Fe3+ atom to form distorted OLiTiCrFe trigonal pyramids that share corners with two equivalent OLiTiFe2 tetrahedra, a cornercorner with one OLiTiCrFe trigonal pyramid, and edges with two OLiTiCrFe trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Fe3+ atoms to form distorted OLiTiFe2 trigonal pyramids that share corners with six OLiTi2Cr tetrahedra and edges with two equivalent OLiTiCrFe trigonal pyramids. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, one Cr+3.50+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Cr2Te3O16 by Materials Project

Cr2Mn3Te3O16 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. 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 distorted CrO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Cr–O bond distances ranging from 1.95–2.12 Å. In the second Cr+4.50+ site, Cr+4.50+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four equivalent TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Cr–O bond distances ranging from 1.93–2.51 Å. There are two inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 2.16–2.26 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.30 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Te–O bond distances ranging from 1.90–2.04 Å. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with four equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Te–O bond distances ranging from 1.95–2.01 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr+4.50+, one Mn+3.67+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr+4.50+ and two equivalent Te4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+ and two equivalent Te4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn+3.67+ and two equivalent Te4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Mn+3.67+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+4.50+, one Mn+3.67+, and one Te4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+ and two equivalent Te4+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Cr+4.50+ and two equivalent Mn+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+4.50+, one Mn+3.67+, and one Te4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+3.67+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cr+4.50+, one Mn+3.67+, and one Te4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cr+4.50+ and two equivalent Mn+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr2Fe3Sn3O16 by Materials Project

Li4Cr2Fe3Sn3O16 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four SnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of Li–O bond distances ranging from 2.02–2.06 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.79–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent SnO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.79–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four FeO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. There are two 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 SnO6 octahedra, corners with four equivalent FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 2.05–2.10 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 two equivalent FeO6 octahedra, corners with four equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 2.03–2.14 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with four equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.06–2.11 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with four equivalent FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, one Fe3+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, one Fe3+, and two equivalent Sn4+ atoms. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Li1+, two equivalent Fe3+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, one Fe3+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two equivalent Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two equivalent Fe3+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, one Fe3+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Fe3+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, one Fe3+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Sm3V2Cr6O24 by Materials Project

Sm3La5V2Cr6O24 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 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 two equivalent VO6 octahedra, and faces with six CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.74–2.78 Å. In the second Sm3+ site, Sm3+ is bonded to twelve O2- atoms to form SmO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six CrO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.73–2.75 Å. There are four 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 two equivalent VO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.81 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with two equivalent SmO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.80 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight equivalent SmO12 cuboctahedra, faces with six LaO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.76–2.79 Å. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with four equivalent SmO12 cuboctahedra, corners with eight equivalent LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SmO12 cuboctahedra, faces with two equivalent VO6 octahedra, and faces with six CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.77–2.82 Å. V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of V–O bond distances ranging from 1.95–1.98 Å. There are two inequivalent Cr+2.83+ sites. In the first Cr+2.83+ site, Cr+2.83+ 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 three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Cr–O bond distances ranging from 1.94–1.97 Å. In the second Cr+2.83+ site, Cr+2.83+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, faces with three SmO12 cuboctahedra, and faces with five LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Cr–O bond distances ranging from 1.95–1.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent V+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr+2.83+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Cr+2.83+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent V+3.50+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Cr+2.83+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Sm3+, one La3+, and two equivalent Cr+2.83+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, one V+3.50+, and one Cr+2.83+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two Sm3+, two La3+, and two Cr+2.83+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, one V+3.50+, and one Cr+2.83+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Sm3+, three La3+, and two Cr+2.83+ atoms.

36 MATERIALS SCIENCE↗