Materials Data on Li2Cr5(Si2O7)2 by Materials Project

Dataset · Fri Jul 21 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1312384· OSTI ID:1312384

Li2Cr5(Si2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with four SiO4 tetrahedra, corners with two equivalent CrO5 trigonal bipyramids, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.97–2.31 Å. There are three inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Cr–O bond lengths. In the second Cr2+ site, Cr2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 2.01–2.08 Å. In the third Cr2+ site, Cr2+ is bonded to five O2- atoms to form distorted CrO5 trigonal bipyramids that share corners with five SiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and an edgeedge with one CrO5 trigonal bipyramid. There are a spread of Cr–O bond distances ranging from 2.06–2.48 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, and corners with two equivalent CrO5 trigonal bipyramids. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent LiO5 trigonal bipyramids, corners with three equivalent CrO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cr2+, and one Si4+ atom to form OLi2CrSi trigonal pyramids that share a cornercorner with one OLiCr2Si tetrahedra, a cornercorner with one OLiCr2Si trigonal pyramid, an edgeedge with one OLiCr2Si tetrahedra, and edges with two OLi2CrSi trigonal pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr2+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, two Cr2+, and one Si4+ atom to form a mixture of edge and corner-sharing OLiCr2Si tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Cr2+, and one Si4+ atom to form distorted OLiCr2Si trigonal pyramids that share corners with two equivalent OLiCr2Si tetrahedra, corners with two OLi2CrSi trigonal pyramids, and an edgeedge with one OLi2CrSi trigonal pyramid. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Cr2+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Cr2+ and one Si4+ atom.

• 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: 1312384
• Report Number(s): mp-868281
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cr-Li-O-Si
Li2Cr5(Si2O7)2
crystal structure