Materials Data on Zn4SO13 by Materials Project
Abstract
Zn4SO13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn4SO13 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.40 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.28 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.33 Å. In the fourth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range frommore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1205006
- 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; Zn4SO13; O-S-Zn
- OSTI Identifier:
- 1726837
- DOI:
- https://doi.org/10.17188/1726837
Citation Formats
The Materials Project. Materials Data on Zn4SO13 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1726837.
The Materials Project. Materials Data on Zn4SO13 by Materials Project. United States. doi:https://doi.org/10.17188/1726837
The Materials Project. 2020.
"Materials Data on Zn4SO13 by Materials Project". United States. doi:https://doi.org/10.17188/1726837. https://www.osti.gov/servlets/purl/1726837. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1726837,
title = {Materials Data on Zn4SO13 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn4SO13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn4SO13 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form distorted ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.40 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.28 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share a cornercorner with one SO4 tetrahedra, corners with two equivalent ZnO4 tetrahedra, and edges with five ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.33 Å. In the fourth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–65°. There are a spread of Zn–O bond distances ranging from 1.93–2.08 Å. S is bonded to four O atoms to form SO4 tetrahedra that share corners with three ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–62°. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. There are thirteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.34 Å. In the third O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Zn atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Zn atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the eighth O site, O is bonded in a trigonal non-coplanar geometry to three Zn atoms. In the ninth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Zn and one S atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Zn and one O atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one S atom.},
doi = {10.17188/1726837},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}