Materials Data on LiMn2Cr2O8 by Materials Project
LiCr2Mn2O8 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 six MnO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Li–O bond distances ranging from 2.16–2.21 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, an edgeedge with one LiO6 octahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the third 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, and edges with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–14°. There are a spread of Li–O bond distances ranging from 2.11–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CrO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–16°. There are a spread of Li–O bond distances ranging from 2.08–2.22 Å. There are eight inequivalent Cr+5.50+ sites. In the first Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.87–2.00 Å. In the second Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.92–1.99 Å. In the third Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–15°. There are a spread of Cr–O bond distances ranging from 2.00–2.05 Å. In the fourth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Cr–O bond distances ranging from 1.98–2.05 Å. In the fifth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Cr–O bond distances ranging from 1.86–2.01 Å. In the sixth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cr–O bond distances ranging from 1.88–2.03 Å. In the seventh Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Cr–O bond distances ranging from 1.99–2.07 Å. In the eighth Cr+5.50+ site, Cr+5.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–16°. There are a spread of Cr–O bond distances ranging from 2.00–2.07 Å. There are eight inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO6 octahedra, edges with two LiO6 octahedra, edges with two CrO6 octahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three LiO6 octahedra, and edges with five CrO6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mn–O bond distances ranging from 1.92–1.98 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with three CrO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Mn–O bond distances ranging from 1.92–2.04 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two MnO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Mn–O bond distances ranging from 1.93–1.97 Å. In the eighth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share edges with two CrO6 octahedra, edges with three LiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.95 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Cr+5.50+ and one Mn2+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr+5.50+ and two Mn2+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cr+5.50+ and two Mn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr+5.50+ and two Mn2+ atoms. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn2+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cr+5.50+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the nineteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-first O2- site, O2- is bonded in a see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cr+5.50+ and one Mn2+ atom. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-fifth O2- site, O2- is bonded to two Li1+, two Cr+5.50+, and one Mn2+ atom to form edge-sharing OLi2MnCr2 square pyramids. In the twenty-sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the twenty-eighth O2- site, O2- is bonded to two Li1+, two Cr+5.50+, and one Mn2+ atom to form edge-sharing OLi2MnCr2 square pyramids. In the twenty-ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Cr+5.50+, and one Mn2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Cr+5.50+ and two Mn2+ atoms. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+5.50+, and two Mn2+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Cr+5.50+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1307288
- Report Number(s):
- mp-780849
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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