U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zr5Sb3Se by Materials Project
Abstract
Zr5Sb3Se crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Zr+2.20+ sites. In the first Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five Sb3- and two equivalent Se2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.30 Å. Both Zr–Se bond lengths are 2.72 Å. In the second Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five Sb3- and two equivalent Se2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.94–3.30 Å. Both Zr–Se bond lengths are 2.72 Å. In the third Zr+2.20+ site, Zr+2.20+ is bonded to six Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Zr–Sb bond lengths are 3.05 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. Se2- is bonded to six Zr+2.20+ atoms to form face-sharing SeZr6 octahedra.
- Publication Date:
- Other Number(s):
- mp-1106288
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Sb-Se-Zr; Zr5Sb3Se; crystal structure
- OSTI Identifier:
- 1705006
- DOI:
- https://doi.org/10.17188/1705006
Citation Formats
Materials Data on Zr5Sb3Se by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705006.
Materials Data on Zr5Sb3Se by Materials Project. United States. doi:https://doi.org/10.17188/1705006
2020.
"Materials Data on Zr5Sb3Se by Materials Project". United States. doi:https://doi.org/10.17188/1705006. https://www.osti.gov/servlets/purl/1705006. Pub date:Sun May 03 04:00:00 UTC 2020
@article{osti_1705006,
title = {Materials Data on Zr5Sb3Se by Materials Project},
abstractNote = {Zr5Sb3Se crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Zr+2.20+ sites. In the first Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five Sb3- and two equivalent Se2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.95–3.30 Å. Both Zr–Se bond lengths are 2.72 Å. In the second Zr+2.20+ site, Zr+2.20+ is bonded in a 7-coordinate geometry to five Sb3- and two equivalent Se2- atoms. There are a spread of Zr–Sb bond distances ranging from 2.94–3.30 Å. Both Zr–Se bond lengths are 2.72 Å. In the third Zr+2.20+ site, Zr+2.20+ is bonded to six Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Zr–Sb bond lengths are 3.05 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. In the second Sb3- site, Sb3- is bonded in a 9-coordinate geometry to nine Zr+2.20+ atoms. Se2- is bonded to six Zr+2.20+ atoms to form face-sharing SeZr6 octahedra.},
doi = {10.17188/1705006},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}