Materials Data on LiCr4(PO4)3 by Materials Project
LiCr4(PO4)3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.68 Å. There are four inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.03–2.12 Å. In the second Cr2+ site, Cr2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.14 Å. In the third Cr2+ site, Cr2+ is bonded to five O2- atoms to form CrO5 square pyramids that share corners with five PO4 tetrahedra and edges with two equivalent CrO5 square pyramids. There are a spread of Cr–O bond distances ranging from 2.10–2.27 Å. In the fourth Cr2+ site, Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.02–2.70 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO5 square pyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CrO5 square pyramids. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO5 square pyramid. There is three shorter (1.55 Å) and one longer (1.59 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, two Cr2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Cr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Cr2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal planar geometry to two Cr2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to 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:
- 1653744
- Report Number(s):
- mp-1223201
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on LiCrPO4 by Materials Project
Materials Data on LiCr4(PO4)3 by Materials Project