Materials Data on Li2Ti2AsPO10 by Materials Project
Li2Ti2AsPO10 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent AsO4 tetrahedra, corners with two equivalent PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and a faceface with one TiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.72–2.39 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent TiO6 octahedra, corners with two equivalent AsO4 tetrahedra, corners with two equivalent PO4 tetrahedra, and faces with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 35–61°. There are a spread of Ti–O bond distances ranging from 1.74–2.26 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of As–O bond distances ranging from 1.70–1.72 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Ti4+, and one As5+ atom.
- 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:
- 1707186
- Report Number(s):
- mp-1222715
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on Li6Ti8Ni(PO5)8 by Materials Project
Materials Data on Li4TiCu3(PO4)4 by Materials Project