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Title: Materials Data on TiPN3 by Materials Project

Abstract

TiPN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with eight equivalent PN4 tetrahedra and edges with three equivalent TiN6 octahedra. There are a spread of Ti–N bond distances ranging from 2.01–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six equivalent PN4 tetrahedra and edges with five TiN6 octahedra. There are a spread of Ti–N bond distances ranging from 1.97–2.20 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with seven TiN6 octahedra and corners with two equivalent PN4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of P–N bond distances ranging from 1.62–1.68 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded to three Ti4+ and one P5+ atom to form a mixture of distorted edge and corner-sharing NTi3Pmore » trigonal pyramids. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ti4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-989624
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; TiPN3; N-P-Ti
OSTI Identifier:
1316917
DOI:
https://doi.org/10.17188/1316917

Citation Formats

The Materials Project. Materials Data on TiPN3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1316917.
The Materials Project. Materials Data on TiPN3 by Materials Project. United States. doi:https://doi.org/10.17188/1316917
The Materials Project. 2020. "Materials Data on TiPN3 by Materials Project". United States. doi:https://doi.org/10.17188/1316917. https://www.osti.gov/servlets/purl/1316917. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1316917,
title = {Materials Data on TiPN3 by Materials Project},
author = {The Materials Project},
abstractNote = {TiPN3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with eight equivalent PN4 tetrahedra and edges with three equivalent TiN6 octahedra. There are a spread of Ti–N bond distances ranging from 2.01–2.17 Å. In the second Ti4+ site, Ti4+ is bonded to six N3- atoms to form TiN6 octahedra that share corners with six equivalent PN4 tetrahedra and edges with five TiN6 octahedra. There are a spread of Ti–N bond distances ranging from 1.97–2.20 Å. P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with seven TiN6 octahedra and corners with two equivalent PN4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of P–N bond distances ranging from 1.62–1.68 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one Ti4+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded to three Ti4+ and one P5+ atom to form a mixture of distorted edge and corner-sharing NTi3P trigonal pyramids. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to two Ti4+ and one P5+ atom.},
doi = {10.17188/1316917},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}