U.S. Department of EnergyOffice of Scientific and Technical Information
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 »
- Authors:
- Publication Date:
- Other Number(s):
- mp-558846
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- 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)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Cs2As4Pd3O14; As-Cs-O-Pd
- OSTI Identifier:
- 1270524
- DOI:
- https://doi.org/10.17188/1270524
Citation Formats
The Materials Project. Materials Data on Cs2As4Pd3O14 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1270524.
The Materials Project. Materials Data on Cs2As4Pd3O14 by Materials Project. United States. doi:https://doi.org/10.17188/1270524
The Materials Project. 2020.
"Materials Data on Cs2As4Pd3O14 by Materials Project". United States. doi:https://doi.org/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 = {The Materials Project},
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 = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}