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Title: Materials Data on Ti7P4 by Materials Project

Abstract

Ti7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.45 Å) and two longer (2.64 Å) Ti–P bond lengths. In the second Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.49 Å) and two longer (2.62 Å) Ti–P bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.54–2.96 Å. In the fourth Ti site, Ti is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ti–P bond distances ranging from 2.44–2.63 Å. In the fifth Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.42–2.55 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances rangingmore » from 2.53–2.89 Å. In the seventh Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are one shorter (2.47 Å) and four longer (2.54 Å) Ti–P bond lengths. In the eighth 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 2.55–2.76 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Ti atoms. In the second P site, P is bonded to seven Ti atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. 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.« less

Publication Date:
Other Number(s):
mp-1191079
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; Ti7P4; P-Ti
OSTI Identifier:
1694840
DOI:
https://doi.org/10.17188/1694840

Citation Formats

The Materials Project. Materials Data on Ti7P4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1694840.
The Materials Project. Materials Data on Ti7P4 by Materials Project. United States. doi:https://doi.org/10.17188/1694840
The Materials Project. 2020. "Materials Data on Ti7P4 by Materials Project". United States. doi:https://doi.org/10.17188/1694840. https://www.osti.gov/servlets/purl/1694840. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1694840,
title = {Materials Data on Ti7P4 by Materials Project},
author = {The Materials Project},
abstractNote = {Ti7P4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are eight inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.45 Å) and two longer (2.64 Å) Ti–P bond lengths. In the second Ti site, Ti is bonded in a distorted square co-planar geometry to four P atoms. There are two shorter (2.49 Å) and two longer (2.62 Å) Ti–P bond lengths. In the third Ti site, Ti is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ti–P bond distances ranging from 2.54–2.96 Å. In the fourth Ti site, Ti is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ti–P bond distances ranging from 2.44–2.63 Å. In the fifth Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are a spread of Ti–P bond distances ranging from 2.42–2.55 Å. In the sixth 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 2.53–2.89 Å. In the seventh Ti site, Ti is bonded to five P atoms to form a mixture of distorted corner, edge, and face-sharing TiP5 trigonal bipyramids. There are one shorter (2.47 Å) and four longer (2.54 Å) Ti–P bond lengths. In the eighth 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 2.55–2.76 Å. There are four inequivalent P sites. In the first P site, P is bonded in a 8-coordinate geometry to eight Ti atoms. In the second P site, P is bonded to seven Ti atoms to form a mixture of distorted corner and edge-sharing PTi7 pentagonal bipyramids. 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.},
doi = {10.17188/1694840},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}