Materials Data on Li2CrSiO4 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1292993· OSTI ID:1292993

Li2CrSiO4 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent CrO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent CrO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one CrO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.04–2.20 Å. Cr2+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 2.01–2.13 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra, corners with four equivalent CrO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, and an edgeedge with one LiO4 trigonal pyramid. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Cr2+, and one Si4+ atom. In the second O2- site, O2- is bonded to two Li1+, one Cr2+, and one Si4+ atom to form a mixture of corner and edge-sharing OLi2CrSi trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+, one Cr2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi2CrSi trigonal pyramids. In the fourth O2- site, O2- is bonded to two Li1+, one Cr2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi2CrSi tetrahedra.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1292993
• Report Number(s): mp-762870
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Li-O-Si
Li2CrSiO4
crystal structure