U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3Ti2P2O10F by Materials Project
Abstract
Na3Ti2P2O10F crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.47–2.60 Å. The Na–F bond length is 2.56 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.47–2.53 Å. The Na–F bond length is 2.32 Å. Ti4+ is bonded to five O2- and one F1- atom to form distorted TiO5F octahedra that share a cornercorner with one TiO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.71–2.08 Å. The Ti–F bond length is 2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO5F octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+more »
- Publication Date:
- Other Number(s):
- mp-41191
- DOE Contract Number:
- AC02-05CH11231;
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; crystal structure; F-Na-O-P-Ti; Na3Ti2P2O10F
- OSTI Identifier:
- 1207866
- DOI:
- https://doi.org/10.17188/1207866
Citation Formats
Materials Data on Na3Ti2P2O10F by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207866.
Materials Data on Na3Ti2P2O10F by Materials Project. United States. doi:https://doi.org/10.17188/1207866
2020.
"Materials Data on Na3Ti2P2O10F by Materials Project". United States. doi:https://doi.org/10.17188/1207866. https://www.osti.gov/servlets/purl/1207866. Pub date:Fri May 01 20:00:00 EDT 2020
@article{osti_1207866,
title = {Materials Data on Na3Ti2P2O10F by Materials Project},
abstractNote = {Na3Ti2P2O10F crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.47–2.60 Å. The Na–F bond length is 2.56 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Na–O bond distances ranging from 2.47–2.53 Å. The Na–F bond length is 2.32 Å. Ti4+ is bonded to five O2- and one F1- atom to form distorted TiO5F octahedra that share a cornercorner with one TiO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 1.71–2.08 Å. The Ti–F bond length is 2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO5F octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent TiO5F octahedra. The corner-sharing octahedra tilt angles range from 46–50°. All P–O bond lengths are 1.55 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. F1- is bonded in a distorted square pyramidal geometry to three Na1+ and two equivalent Ti4+ atoms.},
doi = {10.17188/1207866},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}