Materials Data on Li2Cr5(PO4)4 by Materials Project
Li2Cr5(PO4)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.41 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one CrO5 trigonal bipyramid, and an edgeedge with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 2.04–2.49 Å. In the second Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with five PO4 tetrahedra, a cornercorner with one CrO5 trigonal bipyramid, an edgeedge with one CrO6 octahedra, and an edgeedge with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 2.09–2.22 Å. In the third Cr2+ site, Cr2+ is bonded to six O2- atoms to form distorted CrO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CrO5 trigonal bipyramids. There are a spread of Cr–O bond distances ranging from 2.08–2.47 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with five CrO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO6 octahedra and corners with five CrO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–45°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two Cr2+, and one P5+ atom to form distorted corner-sharing OLiCr2P trigonal pyramids. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ 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:
- 1285212
- Report Number(s):
- mp-697796
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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