DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CsTi5Se8 by Materials Project

Abstract

CsTi5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are four shorter (3.66 Å) and six longer (3.67 Å) Cs–Se bond lengths. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.58 Å) and four longer (2.63 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–Se bond distances ranging from 2.48–2.77 Å. In the third Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–Se bond distances ranging from 2.51–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+more » and four Ti3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ti3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three equivalent Ti3+ atoms. In the fourth Se2- site, Se2- is bonded to five Ti3+ atoms to form distorted edge-sharing SeTi5 square pyramids.« less

Publication Date:
Other Number(s):
mp-1105859
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; CsTi5Se8; Cs-Se-Ti
OSTI Identifier:
1728895
DOI:
https://doi.org/10.17188/1728895

Citation Formats

The Materials Project. Materials Data on CsTi5Se8 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1728895.
The Materials Project. Materials Data on CsTi5Se8 by Materials Project. United States. doi:https://doi.org/10.17188/1728895
The Materials Project. 2018. "Materials Data on CsTi5Se8 by Materials Project". United States. doi:https://doi.org/10.17188/1728895. https://www.osti.gov/servlets/purl/1728895. Pub date:Thu Jul 19 00:00:00 EDT 2018
@article{osti_1728895,
title = {Materials Data on CsTi5Se8 by Materials Project},
author = {The Materials Project},
abstractNote = {CsTi5Se8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten Se2- atoms. There are four shorter (3.66 Å) and six longer (3.67 Å) Cs–Se bond lengths. There are three inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing TiSe6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are two shorter (2.58 Å) and four longer (2.63 Å) Ti–Se bond lengths. In the second Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–Se bond distances ranging from 2.48–2.77 Å. In the third Ti3+ site, Ti3+ is bonded to six Se2- atoms to form a mixture of face, edge, and corner-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Ti–Se bond distances ranging from 2.51–2.66 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and four Ti3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Ti3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three equivalent Ti3+ atoms. In the fourth Se2- site, Se2- is bonded to five Ti3+ atoms to form distorted edge-sharing SeTi5 square pyramids.},
doi = {10.17188/1728895},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}