Materials Data on Li2Cr2(SO4)3 by Materials Project
Li2Cr2(SO4)3 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SO4 tetrahedra and edges with two equivalent CrO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. Cr6+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six SO4 tetrahedra and edges with two equivalent LiO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.07–2.54 Å. There are two inequivalent S+3.33+ sites. In the first S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with two equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–39°. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the second S+3.33+ site, S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CrO6 octahedra and corners with three equivalent LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of S–O bond distances ranging from 1.45–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one S+3.33+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr6+, and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr6+, and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr6+, and one S+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Cr6+ and one S+3.33+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr6+ and one S+3.33+ atom.
- 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:
- 1299766
- Report Number(s):
- mp-770410
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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