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Title: Materials Data on KTiPSe5 by Materials Project

Abstract

KTiPSe5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.99 Å. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share edges with two equivalent TiSe6 octahedra and edges with two equivalent PSe4 tetrahedra. There are a spread of Ti–Se bond distances ranging from 2.45–2.77 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share edges with two equivalent TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.17–2.26 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one K1+, two equivalent Ti4+, and one P5+ atom to form distorted edge-sharing SeKTi2P trigonal pyramids. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one K1+ and two equivalent Ti4+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one P5+ atom.

Publication Date:
Other Number(s):
mp-571544
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; KTiPSe5; K-P-Se-Ti
OSTI Identifier:
1276315
DOI:
10.17188/1276315

Citation Formats

The Materials Project. Materials Data on KTiPSe5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1276315.
The Materials Project. Materials Data on KTiPSe5 by Materials Project. United States. doi:10.17188/1276315.
The Materials Project. 2020. "Materials Data on KTiPSe5 by Materials Project". United States. doi:10.17188/1276315. https://www.osti.gov/servlets/purl/1276315. Pub date:Fri Jul 17 00:00:00 EDT 2020
@article{osti_1276315,
title = {Materials Data on KTiPSe5 by Materials Project},
author = {The Materials Project},
abstractNote = {KTiPSe5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.45–3.99 Å. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share edges with two equivalent TiSe6 octahedra and edges with two equivalent PSe4 tetrahedra. There are a spread of Ti–Se bond distances ranging from 2.45–2.77 Å. P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share edges with two equivalent TiSe6 octahedra. There are a spread of P–Se bond distances ranging from 2.17–2.26 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to one K1+, two equivalent Ti4+, and one P5+ atom to form distorted edge-sharing SeKTi2P trigonal pyramids. In the second Se2- site, Se2- is bonded in an L-shaped geometry to one K1+ and two equivalent Ti4+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to one K1+, one Ti4+, and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent K1+ and one P5+ atom.},
doi = {10.17188/1276315},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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