Materials Data on KLiSi2O5 by Materials Project
LiKSi2O5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K1+ is bonded in a 2-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.28 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with five SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.12 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 corners with three SiO4 tetrahedra and corners with four equivalent LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent K1+, two equivalent Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent K1+, one Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms.
- 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:
- 1270155
- Report Number(s):
- mp-558102
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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