U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2Pd(S4O13)2 by Materials Project
Abstract
Na2Pd(S4O13)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.72 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.76 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with two SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.69 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids and corners with two SO4 tetrahedra. There are a spread of S–Omore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1195013
- 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; Na2Pd(S4O13)2; Na-O-Pd-S
- OSTI Identifier:
- 1728160
- DOI:
- https://doi.org/10.17188/1728160
Citation Formats
The Materials Project. Materials Data on Na2Pd(S4O13)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1728160.
The Materials Project. Materials Data on Na2Pd(S4O13)2 by Materials Project. United States. doi:https://doi.org/10.17188/1728160
The Materials Project. 2020.
"Materials Data on Na2Pd(S4O13)2 by Materials Project". United States. doi:https://doi.org/10.17188/1728160. https://www.osti.gov/servlets/purl/1728160. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1728160,
title = {Materials Data on Na2Pd(S4O13)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Pd(S4O13)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share corners with seven SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.45–2.72 Å. Pd2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Pd–O bond lengths. There are four inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.76 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO7 pentagonal bipyramid and corners with two SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.42–1.69 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids and corners with two SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.63 Å. In the fourth S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent NaO7 pentagonal bipyramids and a cornercorner with one SO4 tetrahedra. There are a spread of S–O bond distances ranging from 1.43–1.75 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two S6+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one S6+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pd2+ and one S6+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one S6+ atom.},
doi = {10.17188/1728160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}