Materials Data on Ti2Se by Materials Project

doi:10.17188/1278011

Title: Materials Data on Ti2Se by Materials Project

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Abstract

Ti2Se crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.60 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.79 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.55 Å) and one longer (2.61 Å) Ti–Se bond lengths. In the fourth Ti site, Ti is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Ti–Se bond distances ranging from 2.62–2.74 Å. In the fifth Ti site, Ti is bonded to five Se atoms to form distorted edge-sharing TiSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.56–2.58 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.88 Å. There are three inequivalent Se sites.more »« less

Authors:: The Materials Project

Publication Date:: Sat Jul 18 00:00:00 EDT 2020

Other Number(s):: mp-620032

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; Ti2Se; Se-Ti

OSTI Identifier:: 1278011

DOI:: https://doi.org/10.17188/1278011

Citation Formats


                    The Materials Project. Materials Data on Ti2Se by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1278011.

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                    The Materials Project. Materials Data on Ti2Se by Materials Project.  United States.  doi:https://doi.org/10.17188/1278011

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                    The Materials Project. 2020.  
"Materials Data on Ti2Se by Materials Project".  United States.  doi:https://doi.org/10.17188/1278011.  https://www.osti.gov/servlets/purl/1278011. Pub date:Sat Jul 18 00:00:00 EDT 2020

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@article{osti_1278011,

  title        = {Materials Data on Ti2Se by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti2Se crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are six inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are two shorter (2.60 Å) and two longer (2.65 Å) Ti–Se bond lengths. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.79 Å. In the third Ti site, Ti is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.55 Å) and one longer (2.61 Å) Ti–Se bond lengths. In the fourth Ti site, Ti is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Ti–Se bond distances ranging from 2.62–2.74 Å. In the fifth Ti site, Ti is bonded to five Se atoms to form distorted edge-sharing TiSe5 trigonal bipyramids. There are a spread of Ti–Se bond distances ranging from 2.56–2.58 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to five Se atoms. There are a spread of Ti–Se bond distances ranging from 2.58–2.88 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded to seven Ti atoms to form distorted edge-sharing SeTi7 pentagonal bipyramids. In the second Se site, Se is bonded in a 8-coordinate geometry to eight Ti atoms. In the third Se site, Se is bonded in a 9-coordinate geometry to nine Ti atoms.},

  doi          = {10.17188/1278011},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat Jul 18 00:00:00 EDT 2020},

  month        = {Sat Jul 18 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1278011

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