Materials Data on LiSb(TeO4)3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1308397· OSTI ID:1308397

LiSb(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Li–O bond distances ranging from 2.07–2.23 Å. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent TeO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Sb–O bond distances ranging from 1.99–2.09 Å. There are three inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent SbO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of Te–O bond distances ranging from 1.91–2.04 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Te–O bond distances ranging from 1.93–2.02 Å. In the third Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of Te–O bond distances ranging from 1.96–1.99 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one Te6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sb5+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a water-like geometry to one Sb5+ and one Te6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+ and two Te6+ atoms.

• 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: 1308397
• Report Number(s): mp-849732
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Li-O-Sb-Te
LiSb(TeO4)3
crystal structure