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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Li2Cr4O13 by Materials Project

Li2Cr4O13 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Li2Cr4O13 sheets oriented in the (0, 0, 1) direction. Li1+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.13 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.83 Å) Cr–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cr6+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr4O13 by Materials Project

Li2Cr4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.09–2.21 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–56°. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Cr–O bond distances ranging from 1.60–1.78 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–53°. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two Cr6+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Cr4O13 by Materials Project

Li2Cr4O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.15–2.23 Å. There are four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–45°. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. In the third Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four LiO6 octahedra and a cornercorner with one CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–54°. There are a spread of Cr–O bond distances ranging from 1.62–1.83 Å. In the fourth Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two equivalent LiO6 octahedra and corners with two CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–33°. There are a spread of Cr–O bond distances ranging from 1.60–1.77 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. 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 bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one Cr6+ atom.

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↗
DOE OSTI2020

Materials Data on Li2Cr4O13 by Materials Project

Li2Cr4O13 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five CrO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.49 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with two CrO4 tetrahedra and corners with two equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.61–1.75 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form CrO4 tetrahedra that share a cornercorner with one CrO4 tetrahedra and corners with three equivalent LiO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 1.62–1.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Cr6+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and one Cr6+ atom.

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 distorted octahedral geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 Å. In the second 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 1.98–2.76 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted edge-sharing LiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.62 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 1.61–2.01 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 1.61–2.11 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 1.60–2.02 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 1.59–2.10 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 1.61–1.99 Å. In the sixth 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 1.60–2.13 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped 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 two equivalent Cr6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a linear geometry to one Li1+ and one Cr6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar 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 single-bond geometry to one Cr6+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cr6+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one Cr6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one Cr6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Cr6+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one Cr6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr6+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cr6+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr6+ atoms. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one Cr6+ atom.

36 MATERIALS SCIENCE↗