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Title: Materials Data on Na3TiP8O23 by Materials Project

Abstract

Na3TiP8O23 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.62 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ti–O bond lengths are 2.04 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 three equivalent NaO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There is one shorter (1.48 Å) and three longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are five inequivalent O2- sites. In the first O2-more » site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-16140
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Na3TiP8O23; Na-O-P-Ti
OSTI Identifier:
1191610
DOI:
10.17188/1191610

Citation Formats

The Materials Project. Materials Data on Na3TiP8O23 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1191610.
The Materials Project. Materials Data on Na3TiP8O23 by Materials Project. United States. doi:10.17188/1191610.
The Materials Project. 2020. "Materials Data on Na3TiP8O23 by Materials Project". United States. doi:10.17188/1191610. https://www.osti.gov/servlets/purl/1191610. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1191610,
title = {Materials Data on Na3TiP8O23 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3TiP8O23 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six PO4 tetrahedra and edges with four equivalent NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.62 Å. Ti3+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Ti–O bond lengths are 2.04 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 three equivalent NaO6 octahedra and corners with three equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There is one shorter (1.48 Å) and three longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with two equivalent NaO6 octahedra, and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–60°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one P5+ atom.},
doi = {10.17188/1191610},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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