U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba6Zr(Zn3S7)2 by Materials Project
Abstract
Ba6Zr(Zn3S7)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.60 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.62 Å) Zr–S bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.38 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ba2+ and one Zr4+ atom tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1202124
- 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; Ba6Zr(Zn3S7)2; Ba-S-Zn-Zr
- OSTI Identifier:
- 1722263
- DOI:
- https://doi.org/10.17188/1722263
Citation Formats
The Materials Project. Materials Data on Ba6Zr(Zn3S7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1722263.
The Materials Project. Materials Data on Ba6Zr(Zn3S7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1722263
The Materials Project. 2020.
"Materials Data on Ba6Zr(Zn3S7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1722263. https://www.osti.gov/servlets/purl/1722263. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1722263,
title = {Materials Data on Ba6Zr(Zn3S7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6Zr(Zn3S7)2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.67 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.60 Å. Zr4+ is bonded to six S2- atoms to form corner-sharing ZrS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.48 Å) and four longer (2.62 Å) Zr–S bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing ZnS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.32–2.38 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to five Ba2+ and one Zr4+ atom to form distorted SBa5Zr octahedra that share corners with six equivalent SBa5Zr octahedra, edges with two equivalent SBa5Zr octahedra, and faces with four SBa4Zr2 octahedra. The corner-sharing octahedra tilt angles range from 0–49°. In the second S2- site, S2- is bonded to four equivalent Ba2+ and two equivalent Zr4+ atoms to form distorted SBa4Zr2 octahedra that share corners with two equivalent SBa4Zr2 octahedra and faces with eight equivalent SBa5Zr octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Ba2+ and two Zn2+ atoms. In the fourth S2- site, S2- is bonded in a distorted tetrahedral geometry to four equivalent Zn2+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to three Ba2+ and three Zn2+ atoms.},
doi = {10.17188/1722263},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}