Materials Data on Li2Ti(TeO4)3 by Materials Project
Li2Ti(TeO4)3 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six TeO6 octahedra, an edgeedge with one TeO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Li–O bond distances ranging from 2.02–2.34 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.51 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 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 TiO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of Te–O bond distances ranging from 1.91–2.01 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, an edgeedge with one LiO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Te–O bond distances ranging from 1.90–1.99 Å. In the third 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 TeO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Te–O bond distances ranging from 1.92–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one Te6+ atom. In the second O2- site, O2- is bonded in a water-like geometry to two Te6+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to one Ti4+ and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two Te6+ atoms. In the fifth O2- site, O2- is bonded to two Li1+, one Ti4+, and one Te6+ atom to form a mixture of distorted corner and edge-sharing OLi2TiTe trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te6+ 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:
- 1290509
- Report Number(s):
- mp-756432
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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