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Title: Materials Data on Ti9Se2 by Materials Project

Abstract

Ti9Se2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two equivalent Se atoms. Both Ti–Ti bond lengths are 2.85 Å. There are one shorter (2.65 Å) and one longer (2.78 Å) Ti–Se bond lengths. In the third Ti site, Ti is bonded in a distorted L-shaped geometry to one Ti and two equivalent Se atoms. The Ti–Ti bond length is 2.92 Å. Both Ti–Se bond lengths are 2.62 Å. In the fourth Ti site, Ti is bonded in a distorted single-bond geometry to two equivalent Ti and one Se atom. Both Ti–Ti bond lengths are 2.73 Å. The Ti–Se bond length is 2.72 Å. In the fifth Ti site, Ti is bonded in a 10-coordinate geometry to ten Ti atoms. Se is bonded in a 9-coordinate geometry to nine Ti atoms.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-619905
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; Ti9Se2; Se-Ti
OSTI Identifier:
1278006
DOI:
10.17188/1278006

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Ti9Se2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1278006.
Persson, Kristin, & Project, Materials. Materials Data on Ti9Se2 by Materials Project. United States. doi:10.17188/1278006.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Ti9Se2 by Materials Project". United States. doi:10.17188/1278006. https://www.osti.gov/servlets/purl/1278006. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1278006,
title = {Materials Data on Ti9Se2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Ti9Se2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are five inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se atoms. There are two shorter (2.64 Å) and two longer (2.67 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a distorted L-shaped geometry to two equivalent Ti and two equivalent Se atoms. Both Ti–Ti bond lengths are 2.85 Å. There are one shorter (2.65 Å) and one longer (2.78 Å) Ti–Se bond lengths. In the third Ti site, Ti is bonded in a distorted L-shaped geometry to one Ti and two equivalent Se atoms. The Ti–Ti bond length is 2.92 Å. Both Ti–Se bond lengths are 2.62 Å. In the fourth Ti site, Ti is bonded in a distorted single-bond geometry to two equivalent Ti and one Se atom. Both Ti–Ti bond lengths are 2.73 Å. The Ti–Se bond length is 2.72 Å. In the fifth Ti site, Ti is bonded in a 10-coordinate geometry to ten Ti atoms. Se is bonded in a 9-coordinate geometry to nine Ti atoms.},
doi = {10.17188/1278006},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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