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Title: Materials Data on TiP2Cl8O3 by Materials Project

Abstract

TiP2O3Cl8 is Indium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiP2O3Cl8 clusters. Ti4+ is bonded to three O2- and three Cl1- atoms to form TiCl3O3 octahedra that share corners with three PCl3O tetrahedra. There are two shorter (2.05 Å) and one longer (2.24 Å) Ti–O bond lengths. There are a spread of Ti–Cl bond distances ranging from 2.23–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 25°. The P–O bond length is 1.48 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to two O2- and two Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent TiCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. Both P–O bond lengths are 1.51 Å. Both P–Cl bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry tomore » one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted 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. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.« less

Publication Date:
Other Number(s):
mp-557289
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; TiP2Cl8O3; Cl-O-P-Ti
OSTI Identifier:
1269773
DOI:
10.17188/1269773

Citation Formats

The Materials Project. Materials Data on TiP2Cl8O3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269773.
The Materials Project. Materials Data on TiP2Cl8O3 by Materials Project. United States. doi:10.17188/1269773.
The Materials Project. 2020. "Materials Data on TiP2Cl8O3 by Materials Project". United States. doi:10.17188/1269773. https://www.osti.gov/servlets/purl/1269773. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269773,
title = {Materials Data on TiP2Cl8O3 by Materials Project},
author = {The Materials Project},
abstractNote = {TiP2O3Cl8 is Indium structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiP2O3Cl8 clusters. Ti4+ is bonded to three O2- and three Cl1- atoms to form TiCl3O3 octahedra that share corners with three PCl3O tetrahedra. There are two shorter (2.05 Å) and one longer (2.24 Å) Ti–O bond lengths. There are a spread of Ti–Cl bond distances ranging from 2.23–2.26 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one TiCl3O3 octahedra. The corner-sharing octahedral tilt angles are 25°. The P–O bond length is 1.48 Å. There is one shorter (1.98 Å) and two longer (1.99 Å) P–Cl bond length. In the second P5+ site, P5+ is bonded to two O2- and two Cl1- atoms to form PCl2O2 tetrahedra that share corners with two equivalent TiCl3O3 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. Both P–O bond lengths are 1.51 Å. Both P–Cl bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted 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. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom.},
doi = {10.17188/1269773},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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