U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaZn2H3(SO4)2 by Materials Project
Abstract
NaZn2H3(SO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaZn2H3(SO4)2 sheet oriented in the (0, 1, 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 2.40–2.83 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Zn–O bond distances ranging from 2.08–2.21 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Zn–O bond distances ranging from 2.08–2.25 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.12–2.22 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom.more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-24488
- 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; NaZn2H3(SO4)2; H-Na-O-S-Zn
- OSTI Identifier:
- 1200116
- DOI:
- https://doi.org/10.17188/1200116
Citation Formats
The Materials Project. Materials Data on NaZn2H3(SO4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1200116.
The Materials Project. Materials Data on NaZn2H3(SO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1200116
The Materials Project. 2020.
"Materials Data on NaZn2H3(SO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1200116. https://www.osti.gov/servlets/purl/1200116. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1200116,
title = {Materials Data on NaZn2H3(SO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {NaZn2H3(SO4)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one NaZn2H3(SO4)2 sheet oriented in the (0, 1, 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 2.40–2.83 Å. There are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Zn–O bond distances ranging from 2.08–2.21 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Zn–O bond distances ranging from 2.08–2.25 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing ZnO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Zn–O bond distances ranging from 2.12–2.22 Å. There are three 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 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.53–1.58 Å. In the second S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.55 Å) and one longer (1.56 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Zn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zn2+, and one S4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one S4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one S4+ atom. In the sixth O2- site, O2- is bonded to one Na1+, two Zn2+, and one S4+ atom to form distorted corner-sharing ONaZn2S trigonal pyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Zn2+, and one S4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zn2+, and one S4+ atom.},
doi = {10.17188/1200116},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 23 00:00:00 EDT 2020},
month = {Thu Jul 23 00:00:00 EDT 2020}
}