Materials Data on Ti2S by Materials Project

doi:10.17188/1277874

Title: Materials Data on Ti2S by Materials Project

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Abstract

Ti2S 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 five S atoms. There are a spread of Ti–S bond distances ranging from 2.48–2.85 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.44–2.72 Å. In the third Ti site, Ti is bonded to five S atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.45–2.48 Å. In the fourth Ti site, Ti is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of Ti–S bond distances ranging from 2.51–2.61 Å. In the fifth Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.44 Å) and one longer (2.52 Å) Ti–S bond lengths. In the sixth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.48 Å) and two longer (2.53 Å) Ti–S bond lengths. There are three inequivalent S sites.more »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 22 00:00:00 EDT 2020

Other Number(s):: mp-616559

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; Ti2S; S-Ti

OSTI Identifier:: 1277874

DOI:: https://doi.org/10.17188/1277874

Citation Formats


                    The Materials Project. Materials Data on Ti2S by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1277874.

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                    The Materials Project. Materials Data on Ti2S by Materials Project.  United States.  doi:https://doi.org/10.17188/1277874

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                    The Materials Project. 2020.  
"Materials Data on Ti2S by Materials Project".  United States.  doi:https://doi.org/10.17188/1277874.  https://www.osti.gov/servlets/purl/1277874. Pub date:Wed Jul 22 00:00:00 EDT 2020

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@article{osti_1277874,

  title        = {Materials Data on Ti2S by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti2S 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 five S atoms. There are a spread of Ti–S bond distances ranging from 2.48–2.85 Å. In the second Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Ti–S bond distances ranging from 2.44–2.72 Å. In the third Ti site, Ti is bonded to five S atoms to form distorted edge-sharing TiS5 trigonal bipyramids. There are a spread of Ti–S bond distances ranging from 2.45–2.48 Å. In the fourth Ti site, Ti is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of Ti–S bond distances ranging from 2.51–2.61 Å. In the fifth Ti site, Ti is bonded in a 3-coordinate geometry to three S atoms. There are two shorter (2.44 Å) and one longer (2.52 Å) Ti–S bond lengths. In the sixth Ti site, Ti is bonded in a 4-coordinate geometry to four S atoms. There are two shorter (2.48 Å) and two longer (2.53 Å) Ti–S bond lengths. There are three inequivalent S sites. In the first S site, S is bonded in a 8-coordinate geometry to eight Ti atoms. In the second S site, S is bonded in a 9-coordinate geometry to nine Ti atoms. In the third S site, S is bonded to seven Ti atoms to form distorted edge-sharing STi7 pentagonal bipyramids.},

  doi          = {10.17188/1277874},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 22 00:00:00 EDT 2020},

  month        = {Wed Jul 22 00:00:00 EDT 2020}

}

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DOI: https://doi.org/10.17188/1277874

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