Materials Data on Ti2P by Materials Project

doi:10.17188/1204630

Title: Materials Data on Ti2P by Materials Project

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Abstract

Ti2P crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are twelve inequivalent Ti sites. In the first Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.66–2.71 Å. In the third Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the fourth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.66–2.71 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.66 Å) and one longer (2.71 Å) Ti–P bond lengths. In the sixth Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4more »« less

Authors:: The Materials Project

Publication Date:: 2020-07-23

Other Number(s):: mp-30218

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; Ti2P; P-Ti

OSTI Identifier:: 1204630

DOI:: https://doi.org/10.17188/1204630

Citation Formats


                    The Materials Project. Materials Data on Ti2P by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1204630.

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                    The Materials Project. Materials Data on Ti2P by Materials Project.  United States.  doi:https://doi.org/10.17188/1204630

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                    The Materials Project. 2020.  
"Materials Data on Ti2P by Materials Project".  United States.  doi:https://doi.org/10.17188/1204630.  https://www.osti.gov/servlets/purl/1204630. Pub date:Thu Jul 23 00:00:00 EDT 2020

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@article{osti_1204630,

  title        = {Materials Data on Ti2P by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Ti2P crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are twelve inequivalent Ti sites. In the first Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the second Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.66–2.71 Å. In the third Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the fourth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.66–2.71 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.66 Å) and one longer (2.71 Å) Ti–P bond lengths. In the sixth Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the seventh Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.66 Å) and one longer (2.70 Å) Ti–P bond lengths. In the eighth Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the ninth Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the tenth Ti site, Ti is bonded to four P atoms to form a mixture of distorted edge and corner-sharing TiP4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.51 Å) Ti–P bond lengths. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.66 Å) and one longer (2.71 Å) Ti–P bond lengths. In the twelfth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are four shorter (2.66 Å) and one longer (2.71 Å) Ti–P bond lengths. There are seven inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to nine Ti atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to nine Ti atoms.},

  doi          = {10.17188/1204630},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {2020},

  month        = {7}

}

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DOI: https://doi.org/10.17188/1204630

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