U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2Zn3H4(Se2O7)2 by Materials Project
Abstract
Na2Zn3H4(Se2O7)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Na2Zn3H4(Se2O7)2 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.85 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.36 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.45 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.79 Å. Inmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1195934
- 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; Na2Zn3H4(Se2O7)2; H-Na-O-Se-Zn
- OSTI Identifier:
- 1706925
- DOI:
- https://doi.org/10.17188/1706925
Citation Formats
The Materials Project. Materials Data on Na2Zn3H4(Se2O7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1706925.
The Materials Project. Materials Data on Na2Zn3H4(Se2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1706925
The Materials Project. 2020.
"Materials Data on Na2Zn3H4(Se2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1706925. https://www.osti.gov/servlets/purl/1706925. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1706925,
title = {Materials Data on Na2Zn3H4(Se2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2Zn3H4(Se2O7)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Na2Zn3H4(Se2O7)2 sheets oriented in the (1, 0, 0) direction. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.85 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.01–2.36 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zn–O bond distances ranging from 2.05–2.45 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.79 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Zn2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Zn2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one Se4+ atom. In the seventh O2- site, O2- is bonded in a T-shaped geometry to one Na1+, one Zn2+, and one Se4+ atom.},
doi = {10.17188/1706925},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}