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At least 865 records · Page 48
All sourcesNASA NTRSDOE OSTI
DOE OSTI2023

Inhibition of Chromium(III) Oxidation through Manganese(IV) Oxide Passivation and Iron(II) Abiotic Reduction

Manganese (Mn) oxides are strong oxidants that are ubiquitous in soils and can oxidize redox-active metals, including chromium (Cr). In soil environments, trivalent chromium (Cr(III)) is a benign, immobile micronutrient, whereas the hexavalent Cr(VI) form is present as a highly mobile, toxic chromate oxyanion. Although many studies have characterized the capacity of Mn(III/IV) oxides to oxidize Cr(III) to toxic Cr(VI), the oxidative capacity of Mn oxides in the presence of potentially passivating soil constituents, specifically reduced soluble iron (Fe(II) aq ), remains unresolved. We hypothesized that chemical processes at redox interfaces, such as diffusion-limited environments within soil aggregates, can lead to decreased Cr(VI) production from Mn oxide-driven oxidation due to passivation by Fe(II) aq . A multichamber diffusion-limited reactor was used to simulate transport at soil redox interfaces and investigate the capacity of poorly crystalline and crystalline Mn oxides to oxidize solid Cr(III) minerals to Cr(VI) in the presence of Fe(II) aq . As predicted, Cr(VI) was produced through the Mn oxide-catalyzed oxidation of Cr(III) at a rate controlled by the solubility of Cr(OH) 3 . However, in the presence of Fe(II) aq , the concentration of aqueous Cr(VI) decreased as a function of the Fe(II) aq concentration, where high concentrations of Fe(II) aq completely inhibited Cr(VI) production, likely through both the passivation of the Mn oxide and the direct reduction of Cr(VI) by Fe(II). At both low (14 μM) and high (100 μM) Fe(II) aq concentrations, the iron oxide minerals hematite (Fe 2 O 3 ) and goethite (α-FeOOH) were associated with the Mn oxides, which can cause surface passivation, a likely role that decreases Cr(III) oxidation. Additionally, the Cr(III) oxidation rate decreased with increasing crystallinity of the Mn oxides whether or not Fe(II) was present.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on BaCr10O15 by Materials Project

BaCr10O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with sixteen CrO6 octahedra, edges with six CrO6 octahedra, and faces with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Ba–O bond distances ranging from 2.76–3.17 Å. There are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent BaO12 cuboctahedra, corners with five CrO6 octahedra, an edgeedge with one BaO12 cuboctahedra, and edges with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cr–O bond distances ranging from 1.97–2.22 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with seven CrO6 octahedra, an edgeedge with one BaO12 cuboctahedra, edges with six CrO6 octahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–56°. There are a spread of Cr–O bond distances ranging from 2.06–2.31 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Cr+2.80+ atoms. In the second O2- site, O2- is bonded to six Cr+2.80+ atoms to form edge-sharing OCr6 octahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Cr+2.80+ atoms. In the fourth O2- site, O2- is bonded to one Ba2+ and four Cr+2.80+ atoms to form distorted OBaCr4 trigonal pyramids that share corners with two equivalent OBaCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, and edges with two equivalent OBaCr4 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cr+2.80+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ba2+ and four Cr+2.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCr10O15 by Materials Project

SrCr10O15 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with sixteen CrO6 octahedra, edges with six CrO6 octahedra, and faces with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–50°. There are a spread of Sr–O bond distances ranging from 2.64–3.17 Å. There are three inequivalent Cr+2.80+ sites. In the first Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with seven CrO6 octahedra, an edgeedge with one SrO12 cuboctahedra, edges with six CrO6 octahedra, and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Cr–O bond distances ranging from 2.06–2.32 Å. In the second Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five CrO6 octahedra, an edgeedge with one SrO12 cuboctahedra, and edges with seven CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are a spread of Cr–O bond distances ranging from 1.98–2.21 Å. In the third Cr+2.80+ site, Cr+2.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SrO12 cuboctahedra, corners with five CrO6 octahedra, edges with five CrO6 octahedra, a faceface with one SrO12 cuboctahedra, and a faceface with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 7–51°. There are a spread of Cr–O bond distances ranging from 2.00–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Sr2+ and four Cr+2.80+ atoms. In the second O2- site, O2- is bonded to six Cr+2.80+ atoms to form OCr6 octahedra that share corners with two equivalent OSrCr3 tetrahedra, edges with two equivalent OSrCr3 tetrahedra, edges with two equivalent OSrCr4 trigonal bipyramids, and edges with four equivalent OSrCr4 trigonal pyramids. In the third O2- site, O2- is bonded to one Sr2+ and four Cr+2.80+ atoms to form distorted OSrCr4 trigonal bipyramids that share corners with four equivalent OSrCr3 tetrahedra, a cornercorner with one OSrCr4 trigonal bipyramid, corners with two equivalent OSrCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, and edges with four equivalent OSrCr4 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Sr2+ and three Cr+2.80+ atoms to form distorted OSrCr3 tetrahedra that share a cornercorner with one OCr6 octahedra, a cornercorner with one OSrCr3 tetrahedra, corners with four equivalent OSrCr4 trigonal bipyramids, corners with four equivalent OSrCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, and edges with two equivalent OSrCr4 trigonal pyramids. The corner-sharing octahedral tilt angles are 7°. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cr+2.80+ atoms. In the sixth O2- site, O2- is bonded to one Sr2+ and four Cr+2.80+ atoms to form distorted OSrCr4 trigonal pyramids that share corners with two equivalent OSrCr3 tetrahedra, a cornercorner with one OSrCr4 trigonal bipyramid, corners with two equivalent OSrCr4 trigonal pyramids, an edgeedge with one OCr6 octahedra, an edgeedge with one OSrCr3 tetrahedra, edges with two equivalent OSrCr4 trigonal bipyramids, and edges with two equivalent OSrCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr12P7 by Materials Project

Cr12P7 crystallizes in the hexagonal P-6 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 P atoms. There are a spread of Cr–P bond distances ranging from 2.33–2.37 Å. In the second 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 2.26–2.42 Å. In the third 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 2.33–2.49 Å. In the fourth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.40–2.54 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the third P site, P is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr21(MoC3)2 by Materials Project

Cr21(MoC3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mo is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All Mo–Cr bond lengths are 2.47 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All Cr–Cr bond lengths are 2.54 Å. In the second Cr site, Cr is bonded to one Mo and three equivalent C atoms to form a mixture of distorted edge and corner-sharing CrMoC3 tetrahedra. All Cr–C bond lengths are 2.09 Å. In the third Cr site, Cr is bonded in a bent 150 degrees geometry to one Cr and two equivalent C atoms. Both Cr–C bond lengths are 2.13 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr21(WC3)2 by Materials Project

Cr21(WC3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. W is bonded in a distorted tetrahedral geometry to four equivalent Cr atoms. All W–Cr bond lengths are 2.49 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a cuboctahedral geometry to twelve equivalent Cr atoms. All Cr–Cr bond lengths are 2.54 Å. In the second Cr site, Cr is bonded to one W and three equivalent C atoms to form a mixture of distorted edge and corner-sharing CrWC3 tetrahedra. All Cr–C bond lengths are 2.09 Å. In the third Cr site, Cr is bonded in a bent 150 degrees geometry to one Cr and two equivalent C atoms. Both Cr–C bond lengths are 2.13 Å. C is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr7Se8 by Materials Project

Cr7Se8 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 Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are two shorter (2.65 Å) and four longer (2.66 Å) Cr–Se bond lengths. In the second Cr+2.29+ site, Cr+2.29+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Cr–Se bond distances ranging from 2.60–2.69 Å. In the third Cr+2.29+ site, Cr+2.29+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Cr–Se bond distances ranging from 2.57–2.71 Å. In the fourth Cr+2.29+ site, Cr+2.29+ is bonded to six Se2- atoms to form a mixture of edge, face, and corner-sharing CrSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Cr–Se bond distances ranging from 2.57–2.75 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Cr+2.29+ atoms to form a mixture of distorted edge and corner-sharing SeCr5 square pyramids. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to six Cr+2.29+ atoms. In the third Se2- site, Se2- is bonded to five Cr+2.29+ atoms to form a mixture of distorted edge and corner-sharing SeCr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li14Mn22Cr3Cu3O56 by Materials Project

Li14Cr3Mn22Cu3O56 is Spinel-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with three equivalent CuO6 octahedra, and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 2.00–2.05 Å. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fifth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–64°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent CuO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the seventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent CrO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–63°. There are a spread of Li–O bond distances ranging from 2.00–2.04 Å. In the ninth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.99–2.01 Å. In the tenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are three shorter (2.00 Å) and one longer (2.05 Å) Li–O bond lengths. In the eleventh Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two equivalent CuO6 octahedra, and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. In the twelfth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Li–O bond distances ranging from 1.98–2.01 Å. In the thirteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three CrO6 octahedra and corners with nine MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Li–O bond distances ranging from 1.98–2.00 Å. In the fourteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent CuO6 octahedra, and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. In the second Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Cr–O bond lengths. In the third Cr site, Cr is bonded to six O atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.99–2.03 Å. There are fifteen inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.04 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There is two shorter (1.96 Å) and four longer (1.98 Å) Mn–O bond length. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.13 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.05 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the eighth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the ninth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the tenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, an edgeedge with one CuO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.05 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There is two shorter (1.94 Å) and four longer (1.95 Å) Mn–O bond length. In the fourteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CuO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–1.97 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Cu–O bond distances ranging from 2.06–2.11 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.07 Å) and four longer (2.09 Å) Cu–O bond lengths. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are two shorter (2.02 Å) and four longer (2.10 Å) Cu–O bond lengths. There are forty-two inequivalent O sites. In the first O site, O is bonded to one Li, one Cr, and two Mn atoms to form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids. In the second O site, O is bonded to one Li and three Mn atoms to form a mixture of distorted edge and corner-sharing OLiMn3 trigonal pyramids. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Cr, one Mn, and one Cu atom. In the fourth O site, O is bonded to one Li, one Cr, and two equivalent Mn atoms to form distorted corner-sharing OLiMn2Cr trigonal pyramids. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, two equivalent Mn, and one Cu atom. In the sixth O site, O is bonded to one Li, one Cr, and two equivalent Mn atoms to form a mixture of distorted edge and corner-sharing OLiMn2Cr trigonal pyramids. In the seventh O site, O is bonded to one Li, one Cr, and two Mn atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with seven OLiMn2Cr trigonal pyramids and edges with three OLiMn3 trigonal pyramids. In the eighth O site, O is bonded to one Li, one Cr, and two equivalent Mn atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with six OLiMn2Cr trigonal pyramids and edges with three OLiMn3 trigonal pyramids. In the ninth O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Mn atoms. In the tenth O site, O is bonded to one Li, two equivalent Mn, and one Cu atom to form distorted OLiMn2Cu trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with three OLiMn2Cr trigonal pyramids, and edges with two equivalent OLiMn2Cu trigonal pyramids. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to one Li and three Mn atoms. In the twelfth O site, O is bonded to one Li, two Mn, and one Cu atom to form distorted OLiMn2Cu trigonal pyramids that share corners with four OLiMn3 tetrahedra, corners with three OLiMn2Cr trigonal pyramids, and edges with two OLiMn2Cu trigonal pyramids. In t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(CrS2)4 by Materials Project

Li3(CrS2)4 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 in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.49 Å. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.40–2.49 Å. There are three inequivalent Cr+3.25+ sites. In the first Cr+3.25+ site, Cr+3.25+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are three shorter (2.40 Å) and three longer (2.41 Å) Cr–S bond lengths. In the second Cr+3.25+ site, Cr+3.25+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. In the third Cr+3.25+ site, Cr+3.25+ is bonded to six S2- atoms to form edge-sharing CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.35–2.50 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Cr+3.25+ atoms. In the second S2- site, S2- is bonded to two equivalent Li1+ and three Cr+3.25+ atoms to form distorted SLi2Cr3 square pyramids that share corners with two equivalent SLi2Cr3 square pyramids, corners with five SLiCr3 trigonal pyramids, edges with two equivalent SLi2Cr3 square pyramids, and edges with two equivalent SLiCr3 trigonal pyramids. In the third S2- site, S2- is bonded to one Li1+ and three Cr+3.25+ atoms to form distorted SLiCr3 trigonal pyramids that share corners with five SLi2Cr3 square pyramids, corners with four SLiCr3 trigonal pyramids, and edges with two SLi2Cr3 square pyramids. In the fourth S2- site, S2- is bonded to two Li1+ and three Cr+3.25+ atoms to form distorted SLi2Cr3 square pyramids that share corners with two SLi2Cr3 square pyramids, corners with five SLiCr3 trigonal pyramids, edges with two SLi2Cr3 square pyramids, and edges with two SLiCr3 trigonal pyramids. In the fifth S2- site, S2- is bonded to one Li1+ and three Cr+3.25+ atoms to form distorted SLiCr3 trigonal pyramids that share corners with five SLi2Cr3 square pyramids, corners with four equivalent SLiCr3 trigonal pyramids, and edges with two equivalent SLi2Cr3 square pyramids. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to three Cr+3.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24Mn7Cr5O36 by Materials Project

Li24Cr5Mn7O36 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one CrO6 octahedra, edges with five MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 2.05–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.21 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.19 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.05–2.23 Å. There are five inequivalent Cr+5.80+ sites. In the first Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. In the second Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the third Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cr–O bond distances ranging from 1.90–1.99 Å. In the fourth Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. In the fifth Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.89–1.99 Å. There are seven inequivalent Mn+2.71+ sites. In the first Mn+2.71+ site, Mn+2.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mn–O bond distances ranging from 1.92–1.95 Å. In the second Mn+2.71+ site, Mn+2.7

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr10O15 by Materials Project

LiCr10O15 is Ilmenite-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Li–O bond lengths are 2.60 Å. There are three inequivalent Cr+2.90+ sites. In the first Cr+2.90+ site, Cr+2.90+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. There are a spread of Cr–O bond distances ranging from 2.02–2.32 Å. In the second Cr+2.90+ site, Cr+2.90+ is bonded to six O2- atoms to form a mixture of edge, face, and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–51°. There are a spread of Cr–O bond distances ranging from 1.98–2.07 Å. In the third Cr+2.90+ site, Cr+2.90+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are a spread of Cr–O bond distances ranging from 1.96–2.20 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three Cr+2.90+ atoms to form distorted OLiCr3 tetrahedra that share a cornercorner with one OCr6 octahedra, a cornercorner with one OLiCr3 tetrahedra, corners with four equivalent OCr4 trigonal pyramids, and an edgeedge with one OCr6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Cr+2.90+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to four Cr+2.90+ atoms. In the fourth O2- site, O2- is bonded to four Cr+2.90+ atoms to form OCr4 trigonal pyramids that share corners with two equivalent OLiCr3 tetrahedra, a cornercorner with one OCr4 trigonal pyramid, an edgeedge with one OCr6 octahedra, and an edgeedge with one OCr4 trigonal pyramid. In the fifth O2- site, O2- is bonded in a see-saw-like geometry to four Cr+2.90+ atoms. In the sixth O2- site, O2- is bonded to six Cr+2.90+ atoms to form OCr6 octahedra that share corners with two equivalent OLiCr3 tetrahedra, edges with two equivalent OLiCr3 tetrahedra, and edges with four equivalent OCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr5O12 by Materials Project

Cr2(CrO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Cr+4.80+ sites. In the first Cr+4.80+ site, Cr+4.80+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–29°. All Cr–O bond lengths are 1.66 Å. In the second Cr+4.80+ site, Cr+4.80+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.00 Å. In the third Cr+4.80+ site, Cr+4.80+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–38°. There is two shorter (1.66 Å) and two longer (1.67 Å) Cr–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Cr+4.80+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+4.80+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Ni(PO4)6 by Materials Project

Cr3Ni(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) Cr–O bond length. In the second Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. All Cr–O bond lengths are 1.92 Å. In the third Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.94 Å) Cr–O bond length. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.02 Å) Ni–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–36°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCr3(PO4)6 by Materials Project

Cr3Mn(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Cr+5.33+ sites. In the first Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.93 Å) Cr–O bond length. In the second Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.94 Å) Cr–O bond length. In the third Cr+5.33+ site, Cr+5.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.92 Å) and three longer (1.93 Å) Cr–O bond length. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (1.94 Å) Mn–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCrPO4F by Materials Project

LiCrPO4F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 63–64°. There are a spread of Li–O bond distances ranging from 1.93–2.29 Å. The Li–F bond length is 2.10 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.87–2.39 Å. The Li–F bond length is 2.58 Å. In the third Li1+ site, Li1+ is bonded to three O2- and two F1- atoms to form distorted LiO3F2 trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with three PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 64–66°. There are a spread of Li–O bond distances ranging from 1.85–2.01 Å. There are one shorter (2.10 Å) and one longer (2.40 Å) Li–F bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. The Li–F bond length is 2.11 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.89–2.41 Å. The Li–F bond length is 2.66 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- and one F1- atom to form LiO4F trigonal bipyramids that share corners with two CrO4F2 octahedra, corners with four PO4 tetrahedra, and edges with two CrO4F2 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are a spread of Li–O bond distances ranging from 1.93–2.18 Å. The Li–F bond length is 2.08 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 1.92–2.07 Å. The Li–F bond length is 1.93 Å. There are eight inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent CrO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. There is one shorter (1.95 Å) and one longer (2.00 Å) Cr–F bond length. In the second Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, edges with two equivalent CrO4F2 octahedra, and edges with two LiO4F trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.97–2.08 Å. There is one shorter (1.96 Å) and one longer (2.01 Å) Cr–F bond length. In the third Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent CrO4F2 octahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.04 Å. There are one shorter (1.96 Å) and one longer (2.05 Å) Cr–F bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO4F trigonal bipyramid, and edges with two equivalent CrO4F2 octahedra. There are one shorter (1.98 Å) and three longer (2.04 Å) Cr–O bond lengths. There is one shorter (1.94 Å) and one longer (2.00 Å) Cr–F bond length. In the fifth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.94–2.10 Å. There is one shorter (1.96 Å) and one longer (2.02 Å) Cr–F bond length. In the sixth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO3F2 trigonal bipyramid, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO4F trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.96–2.08 Å. There is one shorter (1.94 Å) and one longer (2.00 Å) Cr–F bond length. In the seventh Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. There is one shorter (1.98 Å) and one longer (1.99 Å) Cr–F bond length. In the eighth Cr3+ site, Cr3+ is bonded to four O2- and two F1- atoms to form CrO4F2 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4F trigonal bipyramids, edges with two equivalent CrO4F2 octahedra, and an edgeedge with one LiO3F2 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 1.95–2.07 Å. There are one shorter (2.00 Å) and one longer (2.01 Å) Cr–F bond lengths. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and a cornercorner with one LiO4F trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of P–O bond distances ranging from 1.47–1.65 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and a cornercorner with one LiO3F2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with three LiO3F2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two equivalent LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CrO4F2 octahedra and corners with two LiO4F trigonal bipyramids. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted tetrahedral geometry to two Li1+, one Cr3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Cr3+, and one P5+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr2O3 by Materials Project

Cr2O3 is Corundum-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are five shorter (2.03 Å) and one longer (2.04 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing CrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Cr–O bond lengths are 2.03 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the seventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the eighth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the ninth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the tenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the eleventh Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the twelfth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the thirteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 52–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the fourteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the fifteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the sixteenth Cr3+ site, Cr3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are a spread of Cr–O bond distances ranging from 1.98–2.06 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the second O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the third O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fourth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the seventh O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the eighth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the ninth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of edge and corner-sharing OCr4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Cr3+ atoms to form a mixture of distorted edge and corner-sharing OCr4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li24Mn7Cr5O36 by Materials Project

Li24Cr5Mn7O36 is beta Polonium-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Li–O bond distances ranging from 2.08–2.11 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.19 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.08–2.13 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the thirteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. In the fourteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the fifteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the sixteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the seventeenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Li–O bond distances ranging from 2.06–2.22 Å. In the eighteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the nineteenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with two LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one CrO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.06–2.21 Å. In the twentieth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the twenty-first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.19 Å. In the twenty-second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.13 Å. In the twenty-third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with two CrO6 octahedra, corners with two MnO6 octahedra, edges with two CrO6 octahedra, edges with two MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Li–O bond distances ranging from 2.07–2.12 Å. There are five inequivalent Cr+5.80+ sites. In the first Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. In the second Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.91–1.98 Å. In the third Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the fourth Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cr–O bond distances ranging from 1.90–1.98 Å. In the fifth Cr+5.80+ site, Cr+5.80+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–8°. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. There are seven inequivalent Mn+2.71+ sites. In the first Mn+2.71+ site, Mn+2.71+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with three equivalent CrO6 octahedra, and edges with nine LiO6 octahedra. The corner-shari

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7TiCr3(PO4)6 by Materials Project

Li7TiCr3(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first 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 2.03–2.27 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to three equivalent O2- atoms. All Li–O bond lengths are 2.04 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.56 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.08 Å) Ti–O bond lengths. 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 CrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.10 Å) Cr–O bond lengths. In the second Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.08 Å) Cr–O bond lengths. In the third Cr+2.33+ site, Cr+2.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.11 Å) Cr–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–43°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr+2.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cr+2.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Li1+, one Cr+2.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr+2.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and one P5+ atom to form distorted edge-sharing OLi2TiP tetrahedra.

36 MATERIALS SCIENCE↗