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Title: Materials Data on Ti7P12C6(NO24)2 by Materials Project

Abstract

Ti7(PO4)12(C3N)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of six trimethylamine molecules and one Ti7(PO4)12 framework. In the Ti7(PO4)12 framework, there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ 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 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.00 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalentmore » O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.« less

Publication Date:
Other Number(s):
mp-1217444
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; Ti7P12C6(NO24)2; C-N-O-P-Ti
OSTI Identifier:
1727256
DOI:
https://doi.org/10.17188/1727256

Citation Formats

The Materials Project. Materials Data on Ti7P12C6(NO24)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1727256.
The Materials Project. Materials Data on Ti7P12C6(NO24)2 by Materials Project. United States. doi:https://doi.org/10.17188/1727256
The Materials Project. 2020. "Materials Data on Ti7P12C6(NO24)2 by Materials Project". United States. doi:https://doi.org/10.17188/1727256. https://www.osti.gov/servlets/purl/1727256. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1727256,
title = {Materials Data on Ti7P12C6(NO24)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti7(PO4)12(C3N)2 crystallizes in the trigonal R-3 space group. The structure is three-dimensional and consists of six trimethylamine molecules and one Ti7(PO4)12 framework. In the Ti7(PO4)12 framework, there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ 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 1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.00 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.},
doi = {10.17188/1727256},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}