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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiCrO2 by Materials Project

LiCrO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Li–O bond lengths are 2.17 Å. Cr3+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six equivalent CrO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Cr–O bond lengths are 2.03 Å. O2- is bonded to three equivalent Li1+ and three equivalent Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCrO2 by Materials Project

LiCrO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with eight equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are four shorter (2.04 Å) and two longer (2.38 Å) Li–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent CrO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with eight equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.02 Å) and four longer (2.04 Å) Cr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are two shorter (2.04 Å) and one longer (2.38 Å) O–Li bond lengths. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are one shorter (2.02 Å) and two longer (2.04 Å) O–Cr bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Cr3+ atoms to form a mixture of edge and corner-sharing OLi3Cr3 octahedra. The corner-sharing octahedra tilt angles range from 0–10°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr2O4 by Materials Project

LiCr2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.69 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 1.96–2.02 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Cr–O bond distances ranging from 1.88–2.01 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Li1+ and three equivalent Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLi2Cr3 trigonal bipyramids. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Cr+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CrO3 by Materials Project

Li3CrO3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Li–O bond distances ranging from 1.88–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–60°. There are a spread of Li–O bond distances ranging from 1.88–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four CrO6 octahedra, corners with six LiO4 tetrahedra, edges with two CrO6 octahedra, and edges with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–60°. There are a spread of Li–O bond distances ranging from 1.88–2.07 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent CrO6 octahedra, and edges with six LiO4 tetrahedra. There are five shorter (2.05 Å) and one longer (2.06 Å) Cr–O bond lengths. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with twelve LiO4 tetrahedra, edges with three equivalent CrO6 octahedra, and edges with six LiO4 tetrahedra. All Cr–O bond lengths are 2.09 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Li1+ and two Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCr2O4 by Materials Project

LiCr2O4 is Spinel-like structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve CrO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with six CrO6 octahedra and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.76–1.98 Å. There are four inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three CrO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 2.02–2.11 Å. In the third Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.97–2.05 Å. In the fourth Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five CrO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Cr–O bond distances ranging from 1.91–1.99 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the third O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiCr3 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiCr3 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form distorted corner-sharing OLiCr3 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cr+3.50+ atoms. In the seventh O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiCr3 tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+ and three Cr+3.50+ atoms to form a mixture of distorted corner and edge-sharing OLiCr3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CrO2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCrO3 by Materials Project

LiCrO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li1+ is bonded to twelve equivalent O2- atoms to form LiO12 cuboctahedra that share corners with twelve equivalent LiO12 cuboctahedra, faces with six equivalent LiO12 cuboctahedra, and faces with eight equivalent CrO6 octahedra. All Li–O bond lengths are 2.60 Å. Cr5+ is bonded to six equivalent O2- atoms to form CrO6 octahedra that share corners with six equivalent CrO6 octahedra and faces with eight equivalent LiO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–O bond lengths are 1.84 Å. O2- is bonded in a distorted linear geometry to four equivalent Li1+ and two equivalent Cr5+ atoms.

36 MATERIALS SCIENCE↗