Materials Data on Li2Cu2Si2O7 by Materials Project
Li2Cu2Si2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.53 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.58 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three SiO4 tetrahedra, corners with three equivalent CuO4 trigonal pyramids, an edgeedge with one CuO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.50 Å. In the second Cu2+ site, Cu2+ is bonded to four O2- atoms to form distorted CuO4 trigonal pyramids that share corners with three equivalent CuO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–79°. There are a spread of Cu–O bond distances ranging from 1.92–2.14 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 CuO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with two equivalent CuO4 trigonal pyramids, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent CuO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with two equivalent CuO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Cu2+, and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one Si4+ atom. In the third O2- site, O2- is bonded to three Cu2+ and one Si4+ atom to form distorted OCu3Si tetrahedra that share a cornercorner with one OLi2CuSi tetrahedra and an edgeedge with one OCu3Si tetrahedra. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Cu2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Cu2+, and one Si4+ atom to form corner-sharing OLi2CuSi tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Cu2+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Cu2+, and one Si4+ 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:
- 1291333
- Report Number(s):
- mp-759054
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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