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Title: Materials Data on Ti5CoSe10 by Materials Project

Abstract

Ti5CoSe10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with three equivalent CoSe6 octahedra and edges with six TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–Se bond distances ranging from 2.54–2.61 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with four equivalent CoSe6 octahedra and edges with six TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–Se bond distances ranging from 2.56–2.59 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share a cornercorner with one CoSe6 octahedra, edges with six TiSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–Se bond distances ranging from 2.55–2.60 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve TiSe6 octahedra and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedramore » tilt angles range from 47–48°. There are four shorter (2.51 Å) and two longer (2.52 Å) Co–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ti+3.60+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Co2+ atom. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Co2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ti+3.60+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1217213
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ti5CoSe10; Co-Se-Ti
OSTI Identifier:
1679903
DOI:
https://doi.org/10.17188/1679903

Citation Formats

The Materials Project. Materials Data on Ti5CoSe10 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1679903.
The Materials Project. Materials Data on Ti5CoSe10 by Materials Project. United States. doi:https://doi.org/10.17188/1679903
The Materials Project. 2020. "Materials Data on Ti5CoSe10 by Materials Project". United States. doi:https://doi.org/10.17188/1679903. https://www.osti.gov/servlets/purl/1679903. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1679903,
title = {Materials Data on Ti5CoSe10 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti5CoSe10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Ti+3.60+ sites. In the first Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with three equivalent CoSe6 octahedra and edges with six TiSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–Se bond distances ranging from 2.54–2.61 Å. In the second Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share corners with four equivalent CoSe6 octahedra and edges with six TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are a spread of Ti–Se bond distances ranging from 2.56–2.59 Å. In the third Ti+3.60+ site, Ti+3.60+ is bonded to six Se2- atoms to form TiSe6 octahedra that share a cornercorner with one CoSe6 octahedra, edges with six TiSe6 octahedra, and a faceface with one CoSe6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Ti–Se bond distances ranging from 2.55–2.60 Å. Co2+ is bonded to six Se2- atoms to form CoSe6 octahedra that share corners with twelve TiSe6 octahedra and faces with two equivalent TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (2.51 Å) and two longer (2.52 Å) Co–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Co2+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ti+3.60+ atoms. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Co2+ atom. In the fourth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to three Ti+3.60+ and one Co2+ atom. In the fifth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Ti+3.60+ atoms.},
doi = {10.17188/1679903},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}