Materials Data on LiSiSbCO7 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1300973· OSTI ID:1300973

LiSiCSbO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.52 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.36 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent SiO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.95–2.09 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+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one C4+, and one Sb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one C4+, and one Sb5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Si4+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Si4+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one Sb5+ 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: 1300973
• Report Number(s): mp-771979
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Li-O-Sb-Si
LiSiSbCO7
crystal structure