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Title: Materials Data on Ta5P3 by Materials Project

Abstract

Ta5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.44–2.60 Å. In the second Ta site, Ta is bonded to five P atoms to form distorted edge-sharing TaP5 trigonal bipyramids. There are a spread of Ta–P bond distances ranging from 2.47–2.56 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.58–2.95 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ta–P bond distances ranging from 2.50–2.67 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.48–2.63 Å. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.54–2.96 Å. In the seventh Ta site, Ta is bonded in a 5-coordinatemore » geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.55–2.92 Å. In the eighth Ta site, Ta is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are a spread of Ta–P bond distances ranging from 2.50–2.69 Å. In the ninth Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.54–2.82 Å. In the tenth Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.51–2.86 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Ta atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Ta atoms. In the third P site, P is bonded to seven Ta atoms to form distorted edge-sharing PTa7 pentagonal bipyramids. In the fourth P site, P is bonded to seven Ta atoms to form distorted edge-sharing PTa7 pentagonal bipyramids. In the fifth P site, P is bonded in a 8-coordinate geometry to eight Ta atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to nine Ta atoms.« less

Publication Date:
Other Number(s):
mp-21799
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; Ta5P3; P-Ta
OSTI Identifier:
1197170
DOI:
https://doi.org/10.17188/1197170

Citation Formats

The Materials Project. Materials Data on Ta5P3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1197170.
The Materials Project. Materials Data on Ta5P3 by Materials Project. United States. doi:https://doi.org/10.17188/1197170
The Materials Project. 2020. "Materials Data on Ta5P3 by Materials Project". United States. doi:https://doi.org/10.17188/1197170. https://www.osti.gov/servlets/purl/1197170. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1197170,
title = {Materials Data on Ta5P3 by Materials Project},
author = {The Materials Project},
abstractNote = {Ta5P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are ten inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.44–2.60 Å. In the second Ta site, Ta is bonded to five P atoms to form distorted edge-sharing TaP5 trigonal bipyramids. There are a spread of Ta–P bond distances ranging from 2.47–2.56 Å. In the third Ta site, Ta is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.58–2.95 Å. In the fourth Ta site, Ta is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ta–P bond distances ranging from 2.50–2.67 Å. In the fifth Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.48–2.63 Å. In the sixth Ta site, Ta is bonded in a 4-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.54–2.96 Å. In the seventh Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.55–2.92 Å. In the eighth Ta site, Ta is bonded in a distorted rectangular see-saw-like geometry to four P atoms. There are a spread of Ta–P bond distances ranging from 2.50–2.69 Å. In the ninth Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.54–2.82 Å. In the tenth Ta site, Ta is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Ta–P bond distances ranging from 2.51–2.86 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Ta atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Ta atoms. In the third P site, P is bonded to seven Ta atoms to form distorted edge-sharing PTa7 pentagonal bipyramids. In the fourth P site, P is bonded to seven Ta atoms to form distorted edge-sharing PTa7 pentagonal bipyramids. In the fifth P site, P is bonded in a 8-coordinate geometry to eight Ta atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to nine Ta atoms.},
doi = {10.17188/1197170},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}