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Title: Materials Data on Ba2P3Pd by Materials Project

Abstract

Ba2PdP3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine P+2.67- atoms. There are a spread of Ba–P bond distances ranging from 3.31–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine P+2.67- atoms. There are a spread of Ba–P bond distances ranging from 3.33–3.65 Å. Pd4+ is bonded in a trigonal planar geometry to three P+2.67- atoms. There are a spread of Pd–P bond distances ranging from 2.38–2.42 Å. There are three inequivalent P+2.67- sites. In the first P+2.67- site, P+2.67- is bonded in a 8-coordinate geometry to six Ba2+ and two P+2.67- atoms. There are one shorter (2.18 Å) and one longer (2.26 Å) P–P bond lengths. In the second P+2.67- site, P+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one Pd4+, and one P+2.67- atom. In the third P+2.67- site, P+2.67- is bonded in a 9-coordinate geometry to six Ba2+, two equivalent Pd4+, and one P+2.67- atom.

Publication Date:
Other Number(s):
mp-28894
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; Ba2P3Pd; Ba-P-Pd
OSTI Identifier:
1202970
DOI:
https://doi.org/10.17188/1202970

Citation Formats

The Materials Project. Materials Data on Ba2P3Pd by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202970.
The Materials Project. Materials Data on Ba2P3Pd by Materials Project. United States. doi:https://doi.org/10.17188/1202970
The Materials Project. 2020. "Materials Data on Ba2P3Pd by Materials Project". United States. doi:https://doi.org/10.17188/1202970. https://www.osti.gov/servlets/purl/1202970. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1202970,
title = {Materials Data on Ba2P3Pd by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2PdP3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine P+2.67- atoms. There are a spread of Ba–P bond distances ranging from 3.31–3.71 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine P+2.67- atoms. There are a spread of Ba–P bond distances ranging from 3.33–3.65 Å. Pd4+ is bonded in a trigonal planar geometry to three P+2.67- atoms. There are a spread of Pd–P bond distances ranging from 2.38–2.42 Å. There are three inequivalent P+2.67- sites. In the first P+2.67- site, P+2.67- is bonded in a 8-coordinate geometry to six Ba2+ and two P+2.67- atoms. There are one shorter (2.18 Å) and one longer (2.26 Å) P–P bond lengths. In the second P+2.67- site, P+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one Pd4+, and one P+2.67- atom. In the third P+2.67- site, P+2.67- is bonded in a 9-coordinate geometry to six Ba2+, two equivalent Pd4+, and one P+2.67- atom.},
doi = {10.17188/1202970},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}