Materials Data on Ti5PO11 by Materials Project
Abstract
Ti5PO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ti+3.40+ sites. In the first Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the second Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the third Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.19 Å. In the fourth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. In the fifth Ti+3.40+ site, Ti+3.40+ is bonded in a 6-coordinate geometry to six O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-767002
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Ti5PO11; O-P-Ti
- OSTI Identifier:
- 1297239
- DOI:
- https://doi.org/10.17188/1297239
Citation Formats
The Materials Project. Materials Data on Ti5PO11 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1297239.
The Materials Project. Materials Data on Ti5PO11 by Materials Project. United States. doi:https://doi.org/10.17188/1297239
The Materials Project. 2020.
"Materials Data on Ti5PO11 by Materials Project". United States. doi:https://doi.org/10.17188/1297239. https://www.osti.gov/servlets/purl/1297239. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1297239,
title = {Materials Data on Ti5PO11 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti5PO11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Ti+3.40+ sites. In the first Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Ti–O bond distances ranging from 1.93–2.12 Å. In the second Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of Ti–O bond distances ranging from 1.91–2.12 Å. In the third Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of Ti–O bond distances ranging from 1.94–2.19 Å. In the fourth Ti+3.40+ site, Ti+3.40+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Ti–O bond distances ranging from 1.87–2.22 Å. In the fifth Ti+3.40+ site, Ti+3.40+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.42 Å. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.63–1.71 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.40+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti+3.40+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.40+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.40+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.40+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a T-shaped geometry to three Ti+3.40+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ti+3.40+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a linear geometry to two Ti+3.40+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.40+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ti+3.40+ and one P5+ atom.},
doi = {10.17188/1297239},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}