Materials Data on LiSiBiO4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1290775· OSTI ID:1290775

LiSiBiO4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra and corners with four equivalent BiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent BiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. Bi3+ is bonded to four O2- atoms to form BiO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There are a spread of Bi–O bond distances ranging from 2.21–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Si4+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Si4+, and one Bi3+ 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: 1290775
• Report Number(s): mp-757349
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Bi-Li-O-Si
LiSiBiO4
crystal structure