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Title: Materials Data on Na3TiP3NO9 by Materials Project

Abstract

Na3TiP3NO9 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.58 Å) and three longer (2.61 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (2.36 Å) and three longer (2.50 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.37 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one NaO6 octahedra. There are three shorter (2.04 Å) and three longer (2.05 Å) Ti–O bond lengths. P5+ is bonded to one N3- and three O2- atoms to form PNO3 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with two equivalent PNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 42–64°.more » The P–N bond length is 1.74 Å. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent P5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-21703
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; Na3TiP3NO9; N-Na-O-P-Ti
OSTI Identifier:
1197125
DOI:
https://doi.org/10.17188/1197125

Citation Formats

The Materials Project. Materials Data on Na3TiP3NO9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197125.
The Materials Project. Materials Data on Na3TiP3NO9 by Materials Project. United States. doi:https://doi.org/10.17188/1197125
The Materials Project. 2020. "Materials Data on Na3TiP3NO9 by Materials Project". United States. doi:https://doi.org/10.17188/1197125. https://www.osti.gov/servlets/purl/1197125. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1197125,
title = {Materials Data on Na3TiP3NO9 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3TiP3NO9 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.58 Å) and three longer (2.61 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one TiO6 octahedra. There are three shorter (2.36 Å) and three longer (2.50 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All Na–O bond lengths are 2.37 Å. Ti3+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PNO3 tetrahedra and a faceface with one NaO6 octahedra. There are three shorter (2.04 Å) and three longer (2.05 Å) Ti–O bond lengths. P5+ is bonded to one N3- and three O2- atoms to form PNO3 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent TiO6 octahedra, and corners with two equivalent PNO3 tetrahedra. The corner-sharing octahedra tilt angles range from 42–64°. The P–N bond length is 1.74 Å. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. N3- is bonded in a distorted trigonal non-coplanar geometry to three equivalent P5+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti3+, and one P5+ atom.},
doi = {10.17188/1197125},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}