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Title: Materials Data on BaPdO5 by Materials Project

Abstract

BaPdO5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.06 Å. Pd is bonded in a square co-planar geometry to four O atoms. There are a spread of Pd–O bond distances ranging from 1.87–2.08 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Pd atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Pd atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ba, one Pd, and one O atom. The O–O bond length is 1.44 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ba, one Pd, and one O atom. The O–O bond length ismore » 1.44 Å. In the fifth O site, O is bonded to two equivalent Ba and two equivalent O atoms to form distorted corner-sharing OBa2O2 tetrahedra. In the sixth O site, O is bonded to two equivalent Ba and two equivalent O atoms to form distorted corner-sharing OBa2O2 tetrahedra.« less

Publication Date:
Other Number(s):
mp-1104211
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; BaPdO5; Ba-O-Pd
OSTI Identifier:
1725163
DOI:
https://doi.org/10.17188/1725163

Citation Formats

The Materials Project. Materials Data on BaPdO5 by Materials Project. United States: N. p., 2018. Web. doi:10.17188/1725163.
The Materials Project. Materials Data on BaPdO5 by Materials Project. United States. doi:https://doi.org/10.17188/1725163
The Materials Project. 2018. "Materials Data on BaPdO5 by Materials Project". United States. doi:https://doi.org/10.17188/1725163. https://www.osti.gov/servlets/purl/1725163. Pub date:Wed Jul 18 00:00:00 EDT 2018
@article{osti_1725163,
title = {Materials Data on BaPdO5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaPdO5 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.06 Å. Pd is bonded in a square co-planar geometry to four O atoms. There are a spread of Pd–O bond distances ranging from 1.87–2.08 Å. There are six inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Pd atom. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ba and one Pd atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ba, one Pd, and one O atom. The O–O bond length is 1.44 Å. In the fourth O site, O is bonded in a 3-coordinate geometry to one Ba, one Pd, and one O atom. The O–O bond length is 1.44 Å. In the fifth O site, O is bonded to two equivalent Ba and two equivalent O atoms to form distorted corner-sharing OBa2O2 tetrahedra. In the sixth O site, O is bonded to two equivalent Ba and two equivalent O atoms to form distorted corner-sharing OBa2O2 tetrahedra.},
doi = {10.17188/1725163},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2018},
month = {7}
}