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Title: Materials Data on TiP2(S4Cl)2 by Materials Project

Abstract

TiP2(S4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiP2(S4Cl)2 clusters. Ti4+ is bonded to four S+1.50- and two Cl1- atoms to form distorted TiS4Cl2 octahedra that share edges with two PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.51–2.59 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Ti–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.50- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one TiS4Cl2 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.14 Å. In the second P5+ site, P5+ is bonded to four S+1.50- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one TiS4Cl2 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.14 Å. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one P5+ and one S+1.50- atom. The S–S bond length is 2.06 Å. In the second S+1.50- site, S+1.50- is bonded in amore » distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the third S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the fourth S+1.50- site, S+1.50- is bonded in a water-like geometry to two P5+ atoms. In the fifth S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the seventh S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one P5+ and one S+1.50- atom. The S–S bond length is 2.06 Å. In the eighth S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to two S+1.50- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.« less

Publication Date:
Other Number(s):
mp-1203568
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; TiP2(S4Cl)2; Cl-P-S-Ti
OSTI Identifier:
1743144
DOI:
https://doi.org/10.17188/1743144

Citation Formats

The Materials Project. Materials Data on TiP2(S4Cl)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1743144.
The Materials Project. Materials Data on TiP2(S4Cl)2 by Materials Project. United States. doi:https://doi.org/10.17188/1743144
The Materials Project. 2020. "Materials Data on TiP2(S4Cl)2 by Materials Project". United States. doi:https://doi.org/10.17188/1743144. https://www.osti.gov/servlets/purl/1743144. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1743144,
title = {Materials Data on TiP2(S4Cl)2 by Materials Project},
author = {The Materials Project},
abstractNote = {TiP2(S4Cl)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two TiP2(S4Cl)2 clusters. Ti4+ is bonded to four S+1.50- and two Cl1- atoms to form distorted TiS4Cl2 octahedra that share edges with two PS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.51–2.59 Å. There are one shorter (2.24 Å) and one longer (2.25 Å) Ti–Cl bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S+1.50- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one TiS4Cl2 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.14 Å. In the second P5+ site, P5+ is bonded to four S+1.50- atoms to form PS4 tetrahedra that share a cornercorner with one PS4 tetrahedra and an edgeedge with one TiS4Cl2 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.14 Å. There are eight inequivalent S+1.50- sites. In the first S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one P5+ and one S+1.50- atom. The S–S bond length is 2.06 Å. In the second S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the third S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the fourth S+1.50- site, S+1.50- is bonded in a water-like geometry to two P5+ atoms. In the fifth S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the sixth S+1.50- site, S+1.50- is bonded in a distorted L-shaped geometry to one Ti4+ and one P5+ atom. In the seventh S+1.50- site, S+1.50- is bonded in a 1-coordinate geometry to one P5+ and one S+1.50- atom. The S–S bond length is 2.06 Å. In the eighth S+1.50- site, S+1.50- is bonded in a 2-coordinate geometry to two S+1.50- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.},
doi = {10.17188/1743144},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}