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Title: Materials Data on Cs2As4Pd3O14 by Materials Project

Abstract

Cs2Pd3As4O14 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.59 Å. There are four inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Pd–O bond lengths. In the fourth Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Pd–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.81 Å) As–O bond length. In the second As5+ site, As5+ is bonded to fourmore » O2- atoms to form corner-sharing AsO4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.80 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pd2+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pd2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Pd2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Pd2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pd2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Pd2+, and one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-558846
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; Cs2As4Pd3O14; As-Cs-O-Pd
OSTI Identifier:
1270524
DOI:
10.17188/1270524

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Cs2As4Pd3O14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270524.
Persson, Kristin, & Project, Materials. Materials Data on Cs2As4Pd3O14 by Materials Project. United States. doi:10.17188/1270524.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Cs2As4Pd3O14 by Materials Project". United States. doi:10.17188/1270524. https://www.osti.gov/servlets/purl/1270524. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270524,
title = {Materials Data on Cs2As4Pd3O14 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Cs2Pd3As4O14 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.09–3.59 Å. There are four inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.06 Å. In the second Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Pd–O bond lengths are 2.07 Å. In the third Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.07 Å) Pd–O bond lengths. In the fourth Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.03 Å) Pd–O bond lengths. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.81 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There is three shorter (1.72 Å) and one longer (1.80 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pd2+, and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two As5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pd2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Pd2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Pd2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one Pd2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+, one Pd2+, and one As5+ atom.},
doi = {10.17188/1270524},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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