Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Cr”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CrAsRh by Materials Project

CrRhAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Cr is bonded in a 11-coordinate geometry to six equivalent Rh and five As atoms. There are two shorter (2.88 Å) and four longer (2.98 Å) Cr–Rh bond lengths. There are one shorter (2.65 Å) and four longer (2.72 Å) Cr–As bond lengths. Rh is bonded in a 12-coordinate geometry to six equivalent Cr and four As atoms. There are two shorter (2.46 Å) and two longer (2.50 Å) Rh–As bond lengths. There are two inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to six equivalent Cr and three equivalent Rh atoms. In the second As site, As is bonded in a 9-coordinate geometry to three equivalent Cr and six equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Ir by Materials Project

Cr3Ir crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Ir atoms. Both Cr–Cr bond lengths are 2.32 Å. All Cr–Ir bond lengths are 2.60 Å. Ir is bonded to twelve equivalent Cr atoms to form a mixture of edge and face-sharing IrCr12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlCr2 by Materials Project

Cr2Al crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cr is bonded in a 9-coordinate geometry to four equivalent Cr and five equivalent Al atoms. All Cr–Cr bond lengths are 2.38 Å. There are four shorter (2.63 Å) and one longer (2.73 Å) Cr–Al bond lengths. Al is bonded in a 8-coordinate geometry to ten equivalent Cr and four equivalent Al atoms. All Al–Al bond lengths are 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Ge by Materials Project

Cr3Ge crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Ge atoms. Both Cr–Cr bond lengths are 2.29 Å. All Cr–Ge bond lengths are 2.56 Å. Ge is bonded to twelve equivalent Cr atoms to form a mixture of face and edge-sharing GeCr12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCrGe by Materials Project

NbCrGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nb is bonded in a 5-coordinate geometry to six equivalent Cr and five Ge atoms. There are two shorter (2.85 Å) and four longer (2.93 Å) Nb–Cr bond lengths. There are four shorter (2.66 Å) and one longer (2.74 Å) Nb–Ge bond lengths. Cr is bonded in a 4-coordinate geometry to six equivalent Nb and four Ge atoms. There are two shorter (2.42 Å) and two longer (2.56 Å) Cr–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Nb and three equivalent Cr atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Nb and six equivalent Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaCr2 by Materials Project

Cr2Ta is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ta is bonded in a 12-coordinate geometry to four equivalent Ta and twelve equivalent Cr atoms. All Ta–Ta bond lengths are 3.00 Å. All Ta–Cr bond lengths are 2.88 Å. Cr is bonded to six equivalent Ta and six equivalent Cr atoms to form a mixture of face, edge, and corner-sharing CrTa6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.45 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Os by Materials Project

Cr3Os crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Os atoms. Both Cr–Cr bond lengths are 2.32 Å. All Cr–Os bond lengths are 2.60 Å. Os is bonded to twelve equivalent Cr atoms to form a mixture of edge and face-sharing OsCr12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Pt by Materials Project

Cr3Pt crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Pt atoms. Both Cr–Cr bond lengths are 2.34 Å. All Cr–Pt bond lengths are 2.61 Å. Pt is bonded to twelve equivalent Cr atoms to form a mixture of face and edge-sharing PtCr12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al13(CrSi)4 by Materials Project

Al13Cr4Si4 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded in a 3-coordinate geometry to six Al and three equivalent Si atoms. There are three shorter (2.46 Å) and three longer (2.76 Å) Cr–Al bond lengths. All Cr–Si bond lengths are 2.39 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four equivalent Si atoms. All Al–Si bond lengths are 2.41 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr, eight Al, and two equivalent Si atoms. There are four shorter (2.88 Å) and four longer (2.94 Å) Al–Al bond lengths. Both Al–Si bond lengths are 2.79 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr, eight Al, and two equivalent Si atoms. All Al–Al bond lengths are 2.94 Å. Both Al–Si bond lengths are 2.78 Å. Si is bonded in a 10-coordinate geometry to three equivalent Cr and seven Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbCr2 by Materials Project

Cr2Nb is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 12-coordinate geometry to four equivalent Nb and twelve equivalent Cr atoms. All Nb–Nb bond lengths are 3.01 Å. All Nb–Cr bond lengths are 2.88 Å. Cr is bonded to six equivalent Nb and six equivalent Cr atoms to form a mixture of edge, face, and corner-sharing CrNb6Cr6 cuboctahedra. All Cr–Cr bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrNi2Hg by Materials Project

CrNi2Hg crystallizes in the cubic F-43m space group. The structure is three-dimensional. Cr is bonded in a distorted body-centered cubic geometry to ten Ni and four equivalent Hg atoms. There are four shorter (2.65 Å) and six longer (3.06 Å) Cr–Ni bond lengths. All Cr–Hg bond lengths are 2.65 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to six equivalent Cr, four equivalent Ni, and four equivalent Hg atoms. All Ni–Ni bond lengths are 2.65 Å. All Ni–Hg bond lengths are 2.65 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four equivalent Cr, four equivalent Ni, and six equivalent Hg atoms. All Ni–Hg bond lengths are 3.06 Å. Hg is bonded in a distorted body-centered cubic geometry to four equivalent Cr and ten Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Pb5F19 by Materials Project

Pb5Cr3F19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.97 Å. In the second Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.98 Å. In the third Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.93–1.97 Å. In the fourth Cr3+ site, Cr3+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Cr–F bond distances ranging from 1.94–1.97 Å. In the fifth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There is five shorter (1.93 Å) and one longer (1.94 Å) Cr–F bond length. In the sixth Cr3+ site, Cr3+ is bonded to six F1- atoms to form corner-sharing CrF6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There is five shorter (1.93 Å) and one longer (1.94 Å) Cr–F bond length. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–2.56 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–3.09 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–3.09 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–2.56 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.40–3.09 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.40–3.11 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–3.07 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–3.09 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.41–3.10 Å. In the tenth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven F1- atoms. There are a spread of Pb–F bond distances ranging from 2.40–3.12 Å. There are thirty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one Pb2+ atom. In the ninth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the tenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the eleventh F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twelfth F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the thirteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and one Pb2+ atom. In the fourteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the fifteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the sixteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the seventeenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the eighteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the nineteenth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twentieth F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the twenty-first F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the twenty-second F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the twenty-third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the twenty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twenty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the twenty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twenty-seventh F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the twenty-eighth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the twenty-ninth F1- site, F1- is bonded in a linear geometry to two Cr3+ atoms. In the thirtieth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the thirty-first F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the thirty-second F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the thirty-third F1- site, F1- is bonded in a distorted single-bond geometry to one Cr3+ and two Pb2+ atoms. In the thirty-fourth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the thirty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+ and one Pb2+ atom. In the thirty-sixth F1- site, F1- is bonded in a 1-coordinate geometry to one Cr3+ and two Pb2+ atoms. In the thirty-seventh F1- site, F1- is bonded in a trigonal planar geometry to three Pb2+ atoms. In the thirty-eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one Pb2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3Si by Materials Project

Cr3Si crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Cr is bonded in a 6-coordinate geometry to two equivalent Cr and four equivalent Si atoms. Both Cr–Cr bond lengths are 2.26 Å. All Cr–Si bond lengths are 2.52 Å. Si is bonded to twelve equivalent Cr atoms to form a mixture of edge and face-sharing SiCr12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn10Cr6O32 by Materials Project

Li7Cr6Mn10O32 is beta indium sulfide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four CrO6 octahedra and corners with eight MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five CrO6 octahedra and corners with seven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six CrO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six CrO6 octahedra and corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Li–O bond distances ranging from 1.97–2.04 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- 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 59–61°. There are a spread of Li–O bond distances ranging from 1.98–2.06 Å. There are six inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.02 Å. In the second Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 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 Cr–O bond distances ranging from 2.00–2.02 Å. In the third Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two equivalent CrO6 octahedra, and edges with four MnO6 octahedra. There are four shorter (2.01 Å) and two longer (2.02 Å) Cr–O bond lengths. In the fourth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with five MnO6 octahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Cr–O bond lengths. In the fifth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.01–2.03 Å. In the sixth Cr6+ site, Cr6+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with five LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. There are ten inequivalent Mn+2.10+ sites. In the first Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There is two shorter (1.94 Å) and four longer (1.96 Å) Mn–O bond length. In the second Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four 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 1.92–1.99 Å. In the third Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three equivalent LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fourth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the fifth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four 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 1.92–1.98 Å. In the sixth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the seventh Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the eighth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the ninth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the tenth Mn+2.10+ site, Mn+2.10+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five LiO4 tetrahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two Mn+2.10+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cr6+ and two Mn+2.10+ atoms. In the third O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr tetrahedra that share corners with eight OLiMnCr2 trigonal pyramids, an edgeedge with one OLiMn2Cr tetrahedra, and edges with two OLiMn2Cr trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with seven OLiMnCr2 trigonal pyramids, edges with two OLiMn2Cr tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+ and three Mn+2.10+ atoms to form distorted OLiMn3 trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with seven OLiMnCr2 trigonal pyramids, edges with two OLiMn2Cr tetrahedra, and an edgeedge with one OLiMn2Cr trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Mn+2.10+ atoms. In the eighth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMnCr2 trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the tenth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form distorted OLiMnCr2 trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMn2Cr trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with five OLiMn2Cr tetrahedra and corners with seven OLiMnCr2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form a mixture of distorted corner and edge-sharing OLiMnCr2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form distorted OLiMnCr2 trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMnCr2 trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form a mixture of distorted corner and edge-sharing OLiMnCr2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share a cornercorner with one OLiMn2Cr tetrahedra, corners with eleven OLiMnCr2 trigonal pyramids, and edges with three OLiMnCr2 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn+2.10+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the twentieth O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form distorted OLiMnCr2 trigonal pyramids that share corners with twelve OLiMnCr2 trigonal pyramids and edges with three OLiMn2Cr trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form a mixture of distorted corner and edge-sharing OLiMn2Cr trigonal pyramids. In the twenty-third O2- site, O2- is bonded to one Li1+, one Cr6+, and two Mn+2.10+ atoms to form distorted OLiMn2Cr trigonal pyramids that share corners with nine OLiMnCr2 trigonal pyramids, edges with two OLiMn2Cr tetrahedra, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two Cr6+, and one Mn+2.10+ atom to form a mixture of distorted corner and edge-sharing OLiMnCr2 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn+2.10+ atoms to form distorted OLiMn3 trigonal pyramids

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VCr3O8 by Materials Project

Li2VCr3O8 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 six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, an edgeedge with one VO6 octahedra, edges with two LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Li–O bond distances ranging from 2.13–2.39 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four CrO6 octahedra, edges with two LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Li–O bond distances ranging from 2.06–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one VO6 octahedra, corners with five CrO6 octahedra, edges with two LiO6 octahedra, edges with three VO6 octahedra, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–20°. There are a spread of Li–O bond distances ranging from 2.07–2.30 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–14°. There are a spread of V–O bond distances ranging from 1.84–2.02 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–14°. There are a spread of V–O bond distances ranging from 1.83–1.99 Å. There are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Cr–O bond distances ranging from 1.99–2.06 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Cr–O bond distances ranging from 1.97–2.11 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Cr–O bond distances ranging from 1.96–2.05 Å. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–19°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Cr–O bond distances ranging from 1.97–2.10 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 12–16°. There are a spread of Cr–O bond distances ranging from 1.97–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2VCr2 square pyramids, corners with two OLiCr3 trigonal pyramids, and edges with five OLi2Cr3 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr3+ atoms. In the third O2- site, O2- is bonded to two Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2Cr3 square pyramids, corners with three OLiCr3 trigonal pyramids, and edges with five OLi2Cr3 square pyramids. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the sixth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2VCr2 square pyramids, corners with three OLiCr3 trigonal pyramids, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to one Li1+, two V5+, and one Cr3+ atom. In the eighth O2- site, O2- is bonded to two Li1+ and three Cr3+ atoms to form OLi2Cr3 square pyramids that share corners with two OLi2Cr3 square pyramids, corners with two OLiCr3 trigonal pyramids, and edges with five OLi2Cr3 square pyramids. In the ninth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2Cr3 square pyramids, corners with two OLiCr3 trigonal pyramids, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the eleventh O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Cr3+ atoms. In the thirteenth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form OLiCr3 trigonal pyramids that share corners with seven OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, and edges with three OLi2VCr2 square pyramids. In the fourteenth O2- site, O2- is bonded to two Li1+, two V5+, and one Cr3+ atom to form OLi2V2Cr square pyramids that share corners with two OLi2Cr3 square pyramids, edges with five OLi2VCr2 square pyramids, and edges with two OLiCr3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Li1+ and three Cr3+ atoms to form OLiCr3 trigonal pyramids that share corners with seven OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, and edges with three OLi2VCr2 square pyramids. In the sixteenth O2- site, O2- is bonded to two Li1+, one V5+, and two Cr3+ atoms to form OLi2VCr2 square pyramids that share corners with two OLi2Cr3 square pyramids, a cornercorner with one OLiCr3 trigonal pyramid, edges with five OLi2Cr3 square pyramids, and an edgeedge with one OLiCr3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr3FeO8 by Materials Project

Li4Cr3FeO8 is alpha Po-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with two CrO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Li–O bond distances ranging from 2.16–2.18 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. All Li–O bond lengths are 2.18 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are three shorter (2.17 Å) and three longer (2.18 Å) Li–O bond lengths. In the fourth 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 six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are one shorter (2.16 Å) and five longer (2.18 Å) Li–O bond lengths. In the fifth 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 four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are a spread of Li–O bond distances ranging from 2.15–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three CrO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are three shorter (2.16 Å) and three longer (2.18 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three CrO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Li–O bond distances ranging from 2.16–2.18 Å. In the eighth 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 six LiO6 octahedra, and edges with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are one shorter (2.16 Å) and five longer (2.18 Å) Li–O bond lengths. There are six inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. All Cr–O bond lengths are 2.03 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, edges with three FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. 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 CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are three shorter (2.03 Å) and three longer (2.04 Å) Cr–O bond lengths. In the fourth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with three CrO6 octahedra, edges with three FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. In the fifth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. All Cr–O bond lengths are 2.03 Å. In the sixth Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are four shorter (2.03 Å) and two longer (2.04 Å) Cr–O bond lengths. 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 six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. All Fe–O bond lengths are 2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one FeO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. All Fe–O bond lengths are 2.05 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form OLi3Cr3 octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Cr2Fe octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form a mixture of edge and corner-sharing OLi3CrFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourth O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form OLi3Cr2Fe octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3CrFe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form OLi3Cr2Fe octahedra that share corners with six OLi3Cr2Fe octahedra and edges with twelve OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form OLi3Cr2Fe octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Cr2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the ninth O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form OLi3Cr3 octahedra that share corners with six OLi3Cr2Fe octahedra and edges with twelve OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form OLi3Cr2Fe octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3CrFe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form OLi3Cr2Fe octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3CrFe2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form OLi3Cr3 octahedra that share corners with six OLi3Cr2Fe octahedra and edges with twelve OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded to three Li1+, two Cr3+, and one Fe3+ atom to form a mixture of edge and corner-sharing OLi3Cr2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifteenth O2- site, O2- is bonded to three Li1+ and three Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixteenth O2- site, O2- is bonded to three Li1+, one Cr3+, and two Fe3+ atoms to form OLi3CrFe2 octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Cr2Fe octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2MnCrO4 by Materials Project

Li2CrMnO4 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 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 4–8°. There are a spread of Li–O bond distances ranging from 2.08–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one CrO6 octahedra, corners with five MnO6 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 5–10°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CrO6 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 4–9°. There are a spread of Li–O bond distances ranging from 2.10–2.34 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CrO6 octahedra, edges with two CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.08–2.38 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.12–2.21 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Li–O bond distances ranging from 2.13–2.20 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 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 3–7°. There are a spread of Li–O bond distances ranging from 2.10–2.37 Å. There are six inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 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 6–8°. There are a spread of Cr–O bond distances ranging from 2.01–2.05 Å. In the second Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the third Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Cr–O bond distances ranging from 2.03–2.05 Å. In the fourth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Cr–O bond distances ranging from 2.02–2.06 Å. In the fifth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 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 3–7°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the sixth Cr4+ site, Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six LiO6 octahedra, edges with two CrO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Cr–O bond distances ranging from 2.01–2.06 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 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 4–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.26 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 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 5–10°. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 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 6–10°. There are a spread of Mn–O bond distances ranging from 1.96–2.24 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.98–2.23 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CrO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Mn–O bond distances ranging from 1.98–2.22 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and three Mn2+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with six OLi3Mn2Cr octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form OLi3MnCr2 octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourth O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form OLi3MnCr2 octahedra that share corners with six OLi3MnCr2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the sixth O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with six OLi3MnCr2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eighth O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with six OLi3MnCr2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the ninth O2- site, O2- is bonded to three Li1+ and three Cr4+ atoms to form OLi3Cr3 octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form a mixture of corner and edge-sharing OLi3MnCr2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form OLi3MnCr2 octahedra that share corners with six OLi3Mn2Cr octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form OLi3MnCr2 octahedra that share corners with six OLi3MnCr2 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the thirteenth O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form a mixture of corner and edge-sharing OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Cr4+, and two Mn2+ atoms to form OLi3Mn2Cr octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifteenth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form OLi3MnCr2 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Mn2Cr octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the sixteenth O2- site, O2- is bonded to three Li1+, two Cr4+, and one Mn2+ atom to form OLi3MnCr2 octahedra that share corners with six OLi3Cr3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr4O13 by Materials Project

Li2Cr4O13 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.76 Å. In the second Li1+ site, Li1+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.43 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.80 Å. There are six inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–2.00 Å. In the second Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.60–2.18 Å. In the third Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.61–2.01 Å. In the fourth Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–2.08 Å. In the fifth Cr6+ site, Cr6+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–1.99 Å. In the sixth Cr6+ site, Cr6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 1.59–2.29 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Cr6+ atoms. In the second O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr6+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Cr6+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Li1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cr6+ atoms. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr6+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr6+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Cr6+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Cr6+ atoms. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗