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Title: Materials Data on K3TiCl6 by Materials Project

Abstract

K3TiCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.03–3.33 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.59 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.07–3.75 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ti–Cl bond distances ranging from 2.31–2.50 Å. In the second Ti3+ site, Ti3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.34 Å) Ti–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Ti3+ atom. In the second Cl1- site, Cl1- ismore » bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two K1+ and one Ti3+ atom. In the fourth Cl1- site, Cl1- is bonded to four K1+ atoms to form distorted corner-sharing ClK4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the sixth Cl1- site, Cl1- is bonded to three K1+ and one Ti3+ atom to form distorted corner-sharing ClK3Ti tetrahedra.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1278941
Report Number(s):
mp-628784
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; K3TiCl6; Cl-K-Ti

Citation Formats

The Materials Project. Materials Data on K3TiCl6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278941.
The Materials Project. Materials Data on K3TiCl6 by Materials Project. United States. https://doi.org/10.17188/1278941
The Materials Project. 2020. "Materials Data on K3TiCl6 by Materials Project". United States. https://doi.org/10.17188/1278941. https://www.osti.gov/servlets/purl/1278941.
@article{osti_1278941,
title = {Materials Data on K3TiCl6 by Materials Project},
author = {The Materials Project},
abstractNote = {K3TiCl6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.03–3.33 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.08–3.59 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.07–3.75 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Ti–Cl bond distances ranging from 2.31–2.50 Å. In the second Ti3+ site, Ti3+ is bonded in a square co-planar geometry to four Cl1- atoms. There are two shorter (2.30 Å) and two longer (2.34 Å) Ti–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two K1+ and one Ti3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Ti3+ atom. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two K1+ and one Ti3+ atom. In the fourth Cl1- site, Cl1- is bonded to four K1+ atoms to form distorted corner-sharing ClK4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent K1+ and one Ti3+ atom. In the sixth Cl1- site, Cl1- is bonded to three K1+ and one Ti3+ atom to form distorted corner-sharing ClK3Ti tetrahedra.},
doi = {10.17188/1278941},
url = {https://www.osti.gov/biblio/1278941}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}