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Title: Materials Data on Ti2P by Materials Project

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 » 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.« less

Authors:
Publication Date:
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.
The Materials Project. Materials Data on Ti2P by Materials Project. United States. doi:https://doi.org/10.17188/1204630
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
@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}
}