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Title: Materials Data on Ba(As3Pt2)2 by Materials Project

Abstract

Ba(Pt2As3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to six Pt2- atoms to form distorted corner-sharing BaPt6 pentagonal pyramids. There are a spread of Ba–Pt bond distances ranging from 3.01–3.23 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six As1+ atoms to form corner-sharing PtAs6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are four shorter (2.54 Å) and two longer (2.56 Å) Pt–As bond lengths. In the second Pt2- site, Pt2- is bonded to two equivalent Ba2+ and four As1+ atoms to form PtBa2As4 octahedra that share corners with ten PtAs6 octahedra and edges with four PtBa2As4 octahedra. The corner-sharing octahedra tilt angles range from 22–109°. There are a spread of Pt–As bond distances ranging from 2.49–2.56 Å. In the third Pt2- site, Pt2- is bonded to two equivalent Ba2+ and four As1+ atoms to form PtBa2As4 octahedra that share corners with ten PtAs6 octahedra and edges with four equivalent PtBa2As4 octahedra. The corner-sharing octahedra tilt angles range from 33–82°. There are two shorter (2.48 Å) and two longer (2.54 Å) Pt–As bond lengths. There are three inequivalent As1+ sites. In themore » first As1+ site, As1+ is bonded in a trigonal non-coplanar geometry to three Pt2- atoms. In the second As1+ site, As1+ is bonded in a trigonal planar geometry to three Pt2- atoms. In the third As1+ site, As1+ is bonded in a trigonal non-coplanar geometry to three Pt2- atoms.« less

Publication Date:
Other Number(s):
mp-14501
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; Ba(As3Pt2)2; As-Ba-Pt
OSTI Identifier:
1190705
DOI:
https://doi.org/10.17188/1190705

Citation Formats

The Materials Project. Materials Data on Ba(As3Pt2)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1190705.
The Materials Project. Materials Data on Ba(As3Pt2)2 by Materials Project. United States. doi:https://doi.org/10.17188/1190705
The Materials Project. 2020. "Materials Data on Ba(As3Pt2)2 by Materials Project". United States. doi:https://doi.org/10.17188/1190705. https://www.osti.gov/servlets/purl/1190705. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1190705,
title = {Materials Data on Ba(As3Pt2)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba(Pt2As3)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to six Pt2- atoms to form distorted corner-sharing BaPt6 pentagonal pyramids. There are a spread of Ba–Pt bond distances ranging from 3.01–3.23 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six As1+ atoms to form corner-sharing PtAs6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are four shorter (2.54 Å) and two longer (2.56 Å) Pt–As bond lengths. In the second Pt2- site, Pt2- is bonded to two equivalent Ba2+ and four As1+ atoms to form PtBa2As4 octahedra that share corners with ten PtAs6 octahedra and edges with four PtBa2As4 octahedra. The corner-sharing octahedra tilt angles range from 22–109°. There are a spread of Pt–As bond distances ranging from 2.49–2.56 Å. In the third Pt2- site, Pt2- is bonded to two equivalent Ba2+ and four As1+ atoms to form PtBa2As4 octahedra that share corners with ten PtAs6 octahedra and edges with four equivalent PtBa2As4 octahedra. The corner-sharing octahedra tilt angles range from 33–82°. There are two shorter (2.48 Å) and two longer (2.54 Å) Pt–As bond lengths. There are three inequivalent As1+ sites. In the first As1+ site, As1+ is bonded in a trigonal non-coplanar geometry to three Pt2- atoms. In the second As1+ site, As1+ is bonded in a trigonal planar geometry to three Pt2- atoms. In the third As1+ site, As1+ is bonded in a trigonal non-coplanar geometry to three Pt2- atoms.},
doi = {10.17188/1190705},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}