U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3Zn4As3H12O19 by Materials Project
Abstract
Na3Zn4As3H12O19 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Na–O bond distances ranging from 2.36–2.76 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. There is one shorter (1.98 Å) and three longer (1.99 Å) Zn–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalentmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-850445
- 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; Na3Zn4As3H12O19; As-H-Na-O-Zn
- OSTI Identifier:
- 1308693
- DOI:
- https://doi.org/10.17188/1308693
Citation Formats
The Materials Project. Materials Data on Na3Zn4As3H12O19 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1308693.
The Materials Project. Materials Data on Na3Zn4As3H12O19 by Materials Project. United States. doi:https://doi.org/10.17188/1308693
The Materials Project. 2020.
"Materials Data on Na3Zn4As3H12O19 by Materials Project". United States. doi:https://doi.org/10.17188/1308693. https://www.osti.gov/servlets/purl/1308693. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1308693,
title = {Materials Data on Na3Zn4As3H12O19 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3Zn4As3H12O19 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are a spread of Na–O bond distances ranging from 2.36–2.76 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with two equivalent NaO6 octahedra, corners with three ZnO4 tetrahedra, and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–56°. There are a spread of Zn–O bond distances ranging from 1.97–2.00 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent NaO6 octahedra, corners with three equivalent ZnO4 tetrahedra, and corners with three equivalent AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. There is one shorter (1.98 Å) and three longer (1.99 Å) Zn–O bond length. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three equivalent NaO6 octahedra and corners with four ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–69°. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are four 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 0.98 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 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zn2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Zn2+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+, one As5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a tetrahedral geometry to four Zn2+ atoms.},
doi = {10.17188/1308693},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}