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Title: Materials Data on Na4TiP2O9 by Materials Project

Abstract

Na4TiO(PO4)2 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.91 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.89 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.52 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.91 Å) and four longer (2.00 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are four inequivalent O2- sites. Inmore » the first O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1221152
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; Na4TiP2O9; Na-O-P-Ti
OSTI Identifier:
1718550
DOI:
https://doi.org/10.17188/1718550

Citation Formats

The Materials Project. Materials Data on Na4TiP2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1718550.
The Materials Project. Materials Data on Na4TiP2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1718550
The Materials Project. 2020. "Materials Data on Na4TiP2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1718550. https://www.osti.gov/servlets/purl/1718550. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1718550,
title = {Materials Data on Na4TiP2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {Na4TiO(PO4)2 crystallizes in the orthorhombic Cmme space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.91 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.42 Å) and four longer (2.89 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.52 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There is two shorter (1.91 Å) and four longer (2.00 Å) Ti–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Na1+ and one P5+ atom.},
doi = {10.17188/1718550},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}