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Title: 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 » bonded in a distorted trigonal non-coplanar geometry to three Zn2+ atoms.« less

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}
}