Materials Data on Zn3PBr3 by Materials Project
Abstract
Zn3PBr3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two equivalent P3- and two Br1- atoms to form corner-sharing ZnP2Br2 tetrahedra. Both Zn–P bond lengths are 2.31 Å. There are one shorter (2.66 Å) and one longer (2.70 Å) Zn–Br bond lengths. In the second Zn2+ site, Zn2+ is bonded to one P3- and three Br1- atoms to form corner-sharing ZnPBr3 tetrahedra. The Zn–P bond length is 2.30 Å. There are one shorter (2.47 Å) and two longer (2.60 Å) Zn–Br bond lengths. In the third Zn2+ site, Zn2+ is bonded to one P3- and three Br1- atoms to form corner-sharing ZnPBr3 tetrahedra. The Zn–P bond length is 2.31 Å. There are one shorter (2.46 Å) and two longer (2.61 Å) Zn–Br bond lengths. P3- is bonded to four Zn2+ atoms to form corner-sharing PZn4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Zn2+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two Zn2+ atoms. In the third Br1- site, Br1- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1215629
- 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; Zn3PBr3; Br-P-Zn
- OSTI Identifier:
- 1734025
- DOI:
- https://doi.org/10.17188/1734025
Citation Formats
The Materials Project. Materials Data on Zn3PBr3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1734025.
The Materials Project. Materials Data on Zn3PBr3 by Materials Project. United States. doi:https://doi.org/10.17188/1734025
The Materials Project. 2020.
"Materials Data on Zn3PBr3 by Materials Project". United States. doi:https://doi.org/10.17188/1734025. https://www.osti.gov/servlets/purl/1734025. Pub date:Sat May 09 00:00:00 EDT 2020
@article{osti_1734025,
title = {Materials Data on Zn3PBr3 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn3PBr3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to two equivalent P3- and two Br1- atoms to form corner-sharing ZnP2Br2 tetrahedra. Both Zn–P bond lengths are 2.31 Å. There are one shorter (2.66 Å) and one longer (2.70 Å) Zn–Br bond lengths. In the second Zn2+ site, Zn2+ is bonded to one P3- and three Br1- atoms to form corner-sharing ZnPBr3 tetrahedra. The Zn–P bond length is 2.30 Å. There are one shorter (2.47 Å) and two longer (2.60 Å) Zn–Br bond lengths. In the third Zn2+ site, Zn2+ is bonded to one P3- and three Br1- atoms to form corner-sharing ZnPBr3 tetrahedra. The Zn–P bond length is 2.31 Å. There are one shorter (2.46 Å) and two longer (2.61 Å) Zn–Br bond lengths. P3- is bonded to four Zn2+ atoms to form corner-sharing PZn4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a trigonal non-coplanar geometry to three Zn2+ atoms. In the second Br1- site, Br1- is bonded in a water-like geometry to two Zn2+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Zn2+ atoms.},
doi = {10.17188/1734025},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}