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DOE OSTI2020

Materials Data on HfCrGa2 by Materials Project

HfCrGa2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Cr and eight Ga atoms. There are a spread of Hf–Cr bond distances ranging from 3.03–3.16 Å. There are a spread of Hf–Ga bond distances ranging from 2.82–3.02 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to six Cr and seven Ga atoms. There are a spread of Hf–Cr bond distances ranging from 3.12–3.28 Å. There are a spread of Hf–Ga bond distances ranging from 2.78–2.98 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to five Hf, one Cr, and six Ga atoms. The Cr–Cr bond length is 2.53 Å. There are a spread of Cr–Ga bond distances ranging from 2.46–2.68 Å. In the second Cr site, Cr is bonded to four Hf, two equivalent Cr, and six Ga atoms to form distorted face-sharing CrHf4Cr2Ga6 cuboctahedra. There are a spread of Cr–Ga bond distances ranging from 2.50–2.67 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to five Hf, two equivalent Cr, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.58–2.95 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to five Hf, two equivalent Cr, and four Ga atoms. There are one shorter (2.84 Å) and two longer (2.98 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 7-coordinate geometry to three Hf, four Cr, and one Ga atom. In the fourth Ga site, Ga is bonded in a 8-coordinate geometry to four Hf, four Cr, and one Ga atom. In the fifth Ga site, Ga is bonded in a 6-coordinate geometry to three Hf, three Cr, and two Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cr4PH3O16 by Materials Project

Li3Cr4PH3O16 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to one H1+ and three O2- atoms to form LiHO3 trigonal pyramids that share corners with three CrO4 tetrahedra. The Li–H bond length is 2.16 Å. All Li–O bond lengths are 1.95 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to one H1+ and three O2- atoms. The Li–H bond length is 2.29 Å. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. There are three inequivalent Cr+5.25+ sites. In the first Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiHO3 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.60–1.85 Å. In the second Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.59–1.84 Å. In the third Cr+5.25+ site, Cr+5.25+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and a cornercorner with one LiHO3 trigonal pyramid. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4 tetrahedra. There is one shorter (1.52 Å) and three longer (1.54 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cr+5.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Cr+5.25+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.25+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr+5.25+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.25+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Cr+5.25+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr+5.25+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Cr+5.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc7Cr5Ge9 by Materials Project

Sc7Cr5Ge9 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 9-coordinate geometry to two equivalent Cr and seven Ge atoms. Both Sc–Cr bond lengths are 2.87 Å. There are a spread of Sc–Ge bond distances ranging from 2.85–3.20 Å. In the second Sc site, Sc is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Sc–Ge bond distances ranging from 2.61–2.99 Å. In the third Sc site, Sc is bonded to seven Ge atoms to form distorted ScGe7 pentagonal bipyramids that share an edgeedge with one ScGe7 pentagonal bipyramid and faces with two equivalent ScCrGe6 pentagonal bipyramids. There are a spread of Sc–Ge bond distances ranging from 2.63–2.97 Å. In the fourth Sc site, Sc is bonded to one Cr and six Ge atoms to form distorted ScCrGe6 pentagonal bipyramids that share an edgeedge with one ScCrGe6 pentagonal bipyramid and faces with two equivalent ScGe7 pentagonal bipyramids. The Sc–Cr bond length is 2.77 Å. There are a spread of Sc–Ge bond distances ranging from 2.64–2.97 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 11-coordinate geometry to three Sc, four equivalent Cr, and four Ge atoms. All Cr–Cr bond lengths are 2.70 Å. There are two shorter (2.48 Å) and two longer (2.57 Å) Cr–Ge bond lengths. In the second Cr site, Cr is bonded in a 6-coordinate geometry to one Cr and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.53–2.81 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four Sc, four equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.51 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to nine Sc atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent Cr atoms. In the fourth Ge site, Ge is bonded in a 10-coordinate geometry to six Sc, two equivalent Cr, and two Ge atoms. There are one shorter (2.57 Å) and one longer (2.66 Å) Ge–Ge bond lengths. In the fifth Ge site, Ge is bonded in a 10-coordinate geometry to six Sc, three Cr, and one Ge atom. The Ge–Ge bond length is 2.77 Å. In the sixth Ge site, Ge is bonded in a 11-coordinate geometry to three Sc, six Cr, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3Cu(PO4)4 by Materials Project

Li4Cr3Cu(PO4)4 is Hausmannite-derived structured and crystallizes in the monoclinic Pm 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 four CrO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent LiO6 octahedra, an edgeedge with one CuO6 pentagonal pyramid, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. There are a spread of Li–O bond distances ranging from 2.14–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two CrO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Li–O bond distances ranging from 2.15–2.26 Å. There are three inequivalent Cr+2.33+ sites. In the first Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–73°. There are a spread of Cr–O bond distances ranging from 2.06–2.34 Å. In the second Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CuO6 pentagonal pyramids, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Cr–O bond distances ranging from 2.04–2.25 Å. In the third Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–71°. There are a spread of Cr–O bond distances ranging from 2.07–2.35 Å. Cu1+ is bonded to six O2- atoms to form distorted CuO6 pentagonal pyramids that share corners with four equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–74°. There are a spread of Cu–O bond distances ranging from 2.04–2.39 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with two CrO6 octahedra, corners with two equivalent CuO6 pentagonal pyramids, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three CrO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, edges with two equivalent LiO6 octahedra, and an edgeedge with one CuO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 48–56°. There is one shorter (1.54 Å) and three longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with three CrO6 octahedra, a cornercorner with one CuO6 pentagonal pyramid, an edgeedge with one CrO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+2.33+, one Cu1+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Cu1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+2.33+, one Cu1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr+2.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Cu1+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCrGe2 by Materials Project

SrCrGe2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to four equivalent Cr and seven Ge atoms. There are two shorter (3.41 Å) and two longer (3.47 Å) Sr–Cr bond lengths. There are a spread of Sr–Ge bond distances ranging from 3.01–3.35 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to three equivalent Cr and eight Ge atoms. There are a spread of Sr–Cr bond distances ranging from 3.49–3.60 Å. There are a spread of Sr–Ge bond distances ranging from 3.24–3.43 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to two equivalent Cr and six Ge atoms. Both Cr–Cr bond lengths are 2.93 Å. There are a spread of Cr–Ge bond distances ranging from 2.65–2.72 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to five Sr, one Cr, and six Ge atoms. There are a spread of Cr–Ge bond distances ranging from 2.52–3.15 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded in a 10-coordinate geometry to two equivalent Sr and four Cr atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Sr, two equivalent Cr, and one Ge atom. The Ge–Ge bond length is 2.80 Å. In the third Ge site, Ge is bonded in a 7-coordinate geometry to three Sr, three Cr, and one Ge atom. The Ge–Ge bond length is 2.58 Å. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Sr and two equivalent Cr atoms. In the fifth Ge site, Ge is bonded in a 9-coordinate geometry to five Sr and four Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCr5P3 by Materials Project

ZrCr5P3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to six P atoms. There are a spread of Zr–P bond distances ranging from 2.74–2.82 Å. There are five inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.43–2.50 Å. In the second Cr site, Cr is bonded to four P atoms to form a mixture of distorted corner and edge-sharing CrP4 tetrahedra. There are a spread of Cr–P bond distances ranging from 2.31–2.35 Å. In the third Cr site, Cr is bonded to four P atoms to form a mixture of corner and edge-sharing CrP4 tetrahedra. There are three shorter (2.30 Å) and one longer (2.31 Å) Cr–P bond lengths. In the fourth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.32–2.39 Å. In the fifth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.36–2.43 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Cr atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Zr and seven Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2La8Ti5Cr5O30 by Materials Project

Ca2La8Ti5Cr5O30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.88 Å. There are four 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 2.42–2.80 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 2.37–2.83 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 2.39–2.82 Å. In the fourth 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 2.38–2.80 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Ti–O bond distances ranging from 1.97–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. All Ti–O bond lengths are 2.00 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Ti–O bond distances ranging from 1.99–2.01 Å. There are three inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are three shorter (2.00 Å) and three longer (2.01 Å) Cr–O bond lengths. In the second Cr+2.40+ site, Cr+2.40+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–23°. There are four shorter (2.00 Å) and two longer (2.01 Å) Cr–O bond lengths. In the third Cr+2.40+ site, Cr+2.40+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 23°. All Cr–O bond lengths are 2.01 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ca2+, one La3+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr+2.40+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two equivalent La3+, one Ti4+, and one Cr+2.40+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Ti4+, and one Cr+2.40+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Cr+2.40+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Cr+2.40+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr2P4H3O16 by Materials Project

Li2Cr2P4H3O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.28 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one CrO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Li–O bond distances ranging from 1.98–2.19 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 six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.95–2.04 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.95–2.06 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and corners with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one LiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 20–48°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.53 Å) H–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to one P5+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.50+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cr2P2(CO7)2 by Materials Project

Li3Cr2P2(CO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two CrO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 65–76°. There are a spread of Li–O bond distances ranging from 1.93–2.36 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two CrO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 64–73°. There are a spread of Li–O bond distances ranging from 1.98–2.22 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.23 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 four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.94–2.08 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 four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.95–2.06 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.24–1.35 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO6 octahedra and corners with three LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 35–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr+3.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Cr+3.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+3.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in an L-shaped geometry to one Cr+3.50+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr2(SO4)3 by Materials Project

LiCr2(SO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.05 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 SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.02–2.07 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 SO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.05–2.32 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 30–45°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–46°. There is one shorter (1.47 Å) and three longer (1.49 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.50+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr+2.50+, and one S6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Cr+2.50+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.50+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.50+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.50+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr+2.50+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.50+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+2.50+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cr+2.50+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one Cr+2.50+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr+2.50+, and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3V3Cr2O16 by Materials Project

Li4V3Cr2Mn3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four VO6 octahedra, and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.95–2.02 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 1.79–1.97 Å. In the third 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 1.79–1.99 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 MnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of V–O bond distances ranging from 1.91–2.02 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.90–2.03 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.92–2.05 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 VO6 octahedra, corners with four MnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Cr–O bond distances ranging from 2.02–2.13 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 MnO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Cr–O bond distances ranging from 2.01–2.11 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 1.91–2.15 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Mn–O bond distances ranging from 1.94–2.15 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom. In the second O2- site, O2- is bonded to one Li1+, two V5+, and one Cr+3.50+ atom to form distorted OLiV2Cr trigonal pyramids that share corners with four OLiMnV2 tetrahedra, edges with two OLiMnVCr tetrahedra, and an edgeedge with one OLiMnV2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+, two V5+, and one Mn2+ atom to form distorted OLiMnV2 trigonal pyramids that share corners with four OLiMnV2 tetrahedra, a cornercorner with one OLiMnVCr trigonal pyramid, edges with two OLiMnVCr tetrahedra, and an edgeedge with one OLiV2Cr trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, two V5+, and one Mn2+ atom to form distorted OLiMnV2 tetrahedra that share corners with four OLiMnVCr tetrahedra and corners with five OLiV2Cr trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one V5+, and two Mn2+ atoms to form distorted corner-sharing OLiMn2V tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom to form distorted OLiMnVCr tetrahedra that share corners with three OLiMnV2 tetrahedra, a cornercorner with one OLiV2Cr trigonal pyramid, an edgeedge with one OLiMnVCr tetrahedra, and edges with two OLiV2Cr trigonal pyramids. In the eighth O2- site, O2- is bonded to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom to form distorted OLiMnVCr tetrahedra that share corners with three OLiMnV2 tetrahedra, a cornercorner with one OLiV2Cr trigonal pyramid, an edgeedge with one OLiMnVCr tetrahedra, and edges with two OLiV2Cr trigonal pyramids. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two V5+, and one Cr+3.50+ atom. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom to form distorted OLiMnVCr trigonal pyramids that share corners with three OLiMn2V tetrahedra, a cornercorner with one OLiMnV2 trigonal pyramid, and an edgeedge with one OLiMnVCr tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom to form distorted OLiMnVCr tetrahedra that share corners with two equivalent OLiMn2V tetrahedra, corners with two OLiMnV2 trigonal pyramids, and an edgeedge with one OLiMnVCr trigonal pyramid. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two Mn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+3.50+, and two Mn2+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+3.50+, and one Mn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2P4H3O16 by Materials Project

Cr2P4H3O16 crystallizes in the triclinic P1 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 CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.90–1.97 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 PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.90–2.01 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–48°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Cr+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Cr+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Cr+4.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a water-like geometry to one P5+ and one H1+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+4.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+4.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a linear geometry to one Cr+4.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Cr2Sn3O16 by Materials Project

Li4V3Cr2Sn3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four SnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.00–2.14 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 1.77–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.78–2.03 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 VO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 2.02–2.12 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.91–2.04 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 two equivalent SnO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Cr–O bond distances ranging from 2.07–2.14 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 two equivalent VO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 2.05–2.12 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ 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 VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.05–2.11 Å. In the second Sn+2.67+ site, Sn+2.67+ 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 VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.05–2.11 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+2.50+, and two Sn+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Sn+2.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Sn+2.67+ atoms to form distorted corner-sharing OLiVSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Sn+2.67+ atom to form a mixture of distorted edge and corner-sharing OLiV2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+2.50+, and two Sn+2.67+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two V5+, and one Cr+2.50+ atom to form distorted OLiV2Cr trigonal pyramids that share corners with three OLiVSn2 tetrahedra and an edgeedge with one OLiV2Sn tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V5+, and one Cr+2.50+ atom to form distorted OLiV2Cr tetrahedra that share corners with two equivalent OLiV2Sn tetrahedra and corners with two equivalent OLiV2Cr trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr2FeO6 by Materials Project

Li2Cr2FeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CrO6 octahedra, corners with four FeO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CrO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.15–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.15–2.24 Å. There are three inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Cr–O bond distances ranging from 1.97–2.03 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 four LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Cr–O bond distances ranging from 1.97–2.04 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Cr–O bond distances ranging from 1.97–2.03 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 four LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. 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 four LiO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Fe–O bond distances ranging from 1.93–2.02 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, two Cr+3.50+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi2Cr2Fe square pyramids. In the second O2- site, O2- is bonded to two equivalent Li1+, two Cr+3.50+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi2Cr2Fe square pyramids. In the third O2- site, O2- is bonded to two Li1+, two Cr+3.50+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi2Cr2Fe square pyramids. In the fourth O2- site, O2- is bonded to two equivalent Li1+, one Cr+3.50+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi2CrFe2 square pyramids. In the fifth O2- site, O2- is bonded to two Li1+, one Cr+3.50+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi2CrFe2 square pyramids. In the sixth O2- site, O2- is bonded to two Li1+ and three Cr+3.50+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the seventh O2- site, O2- is bonded to two Li1+, one Cr+3.50+, and two equivalent Fe3+ atoms to form a mixture of edge and corner-sharing OLi2CrFe2 square pyramids. In the eighth O2- site, O2- is bonded to two Li1+ and three Cr+3.50+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+ and three Cr+3.50+ atoms to form a mixture of edge and corner-sharing OLi2Cr3 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr6BC3 by Materials Project

Cr6BC3 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 in a 5-coordinate geometry to one B3- and four C4- atoms. The Cr–B bond length is 2.37 Å. There are two shorter (1.98 Å) and two longer (2.16 Å) Cr–C bond lengths. In the second Cr+2.50+ site, Cr+2.50+ is bonded in a 5-coordinate geometry to two equivalent B3- and three C4- atoms. Both Cr–B bond lengths are 2.20 Å. There are two shorter (1.99 Å) and one longer (2.41 Å) Cr–C bond lengths. In the third Cr+2.50+ site, Cr+2.50+ is bonded to four C4- atoms to form corner-sharing CrC4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.95 Å) Cr–C bond length. In the fourth Cr+2.50+ site, Cr+2.50+ is bonded to two equivalent B3- and two equivalent C4- atoms to form distorted corner-sharing CrB2C2 tetrahedra. Both Cr–B bond lengths are 2.06 Å. Both Cr–C bond lengths are 1.94 Å. B3- is bonded in a 8-coordinate geometry to eight Cr+2.50+ atoms. 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 edge and corner-sharing CCr6 octahedra. The corner-sharing octahedra tilt angles range from 45–60°. In the second C4- site, C4- is bonded in a 2-coordinate geometry to eight Cr+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Cr2P2(CO7)2 by Materials Project

Li5Cr2P2(CO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.81 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.63 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.39 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.30 Å. There are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.01–2.56 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 four PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–49°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Cr+2.50+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr+2.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Cr+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded to two Li1+, one Cr+2.50+, and one P5+ atom to form distorted corner-sharing OLi2CrP trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.50+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr+2.50+, and one C4+ atom. In the fourteenth O2- site, O2- is bonded to three Li1+ and one C4+ atom to form corner-sharing OLi3C tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3NiSn8 by Materials Project

NiCr3Sn8 is Khatyrkite-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. Both Cr–Cr bond lengths are 2.74 Å. There are four shorter (2.86 Å) and four longer (2.88 Å) Cr–Sn bond lengths. In the second Cr site, Cr is bonded in a distorted q6 geometry to two equivalent Ni and eight Sn atoms. Both Cr–Ni bond lengths are 2.74 Å. There are four shorter (2.83 Å) and four longer (2.87 Å) Cr–Sn bond lengths. In the third Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. There are four shorter (2.86 Å) and four longer (2.88 Å) Cr–Sn bond lengths. Ni is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. There are four shorter (2.83 Å) and four longer (2.87 Å) Ni–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Cr and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Cr, two equivalent Ni, and three Sn atoms. Both Sn–Sn bond lengths are 3.16 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to three Cr and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3LaTi2Cr2O12 by Materials Project

Ca3LaTi2Cr2O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.75 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.74 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.72 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 six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ti–O bond distances ranging from 1.89–2.02 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There are a spread of Ti–O bond distances ranging from 1.93–2.06 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 six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–26°. There are a spread of Cr–O bond distances ranging from 1.99–2.01 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Cr+3.50+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Ti4+, and one Cr+3.50+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Cr+3.50+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Cr+3.50+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, one Ti4+, and one Cr+3.50+ atom.

36 MATERIALS SCIENCE↗