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Title: Materials Data on Hg7(P2Br3)2 by Materials Project

Abstract

Hg7(P2Br3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg+1.43+ sites. In the first Hg+1.43+ site, Hg+1.43+ is bonded in a distorted square co-planar geometry to two equivalent P1- and two equivalent Br1- atoms. Both Hg–P bond lengths are 2.49 Å. Both Hg–Br bond lengths are 3.36 Å. In the second Hg+1.43+ site, Hg+1.43+ is bonded to two P1- and four Br1- atoms to form distorted HgP2Br4 pentagonal pyramids that share corners with two equivalent HgP2Br4 pentagonal pyramids, corners with two PHg3P tetrahedra, and an edgeedge with one HgP2Br4 pentagonal pyramid. There are one shorter (2.50 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.18–3.40 Å. In the third Hg+1.43+ site, Hg+1.43+ is bonded in a 5-coordinate geometry to two equivalent P1- and three Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 2.99–3.32 Å. In the fourth Hg+1.43+ site, Hg+1.43+ is bonded in a 4-coordinate geometry to one P1- and four Br1- atoms. The Hg–P bond length is 2.48 Å. There are a spreadmore » of Hg–Br bond distances ranging from 2.63–3.63 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three Hg+1.43+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2Br4 pentagonal pyramid and corners with two PHg3P tetrahedra. The P–P bond length is 2.21 Å. In the second P1- site, P1- is bonded to three Hg+1.43+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2Br4 pentagonal pyramid and corners with three PHg3P tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg+1.43+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg+1.43+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to three Hg+1.43+ atoms.« less

Publication Date:
Other Number(s):
mp-541403
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Hg7(P2Br3)2; Br-Hg-P
OSTI Identifier:
1265094
DOI:
https://doi.org/10.17188/1265094

Citation Formats

The Materials Project. Materials Data on Hg7(P2Br3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1265094.
The Materials Project. Materials Data on Hg7(P2Br3)2 by Materials Project. United States. doi:https://doi.org/10.17188/1265094
The Materials Project. 2020. "Materials Data on Hg7(P2Br3)2 by Materials Project". United States. doi:https://doi.org/10.17188/1265094. https://www.osti.gov/servlets/purl/1265094. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1265094,
title = {Materials Data on Hg7(P2Br3)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg7(P2Br3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg+1.43+ sites. In the first Hg+1.43+ site, Hg+1.43+ is bonded in a distorted square co-planar geometry to two equivalent P1- and two equivalent Br1- atoms. Both Hg–P bond lengths are 2.49 Å. Both Hg–Br bond lengths are 3.36 Å. In the second Hg+1.43+ site, Hg+1.43+ is bonded to two P1- and four Br1- atoms to form distorted HgP2Br4 pentagonal pyramids that share corners with two equivalent HgP2Br4 pentagonal pyramids, corners with two PHg3P tetrahedra, and an edgeedge with one HgP2Br4 pentagonal pyramid. There are one shorter (2.50 Å) and one longer (2.51 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 3.18–3.40 Å. In the third Hg+1.43+ site, Hg+1.43+ is bonded in a 5-coordinate geometry to two equivalent P1- and three Br1- atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Hg–P bond lengths. There are a spread of Hg–Br bond distances ranging from 2.99–3.32 Å. In the fourth Hg+1.43+ site, Hg+1.43+ is bonded in a 4-coordinate geometry to one P1- and four Br1- atoms. The Hg–P bond length is 2.48 Å. There are a spread of Hg–Br bond distances ranging from 2.63–3.63 Å. There are two inequivalent P1- sites. In the first P1- site, P1- is bonded to three Hg+1.43+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2Br4 pentagonal pyramid and corners with two PHg3P tetrahedra. The P–P bond length is 2.21 Å. In the second P1- site, P1- is bonded to three Hg+1.43+ and one P1- atom to form PHg3P tetrahedra that share a cornercorner with one HgP2Br4 pentagonal pyramid and corners with three PHg3P tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to four Hg+1.43+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Hg+1.43+ atoms. In the third Br1- site, Br1- is bonded in a distorted water-like geometry to three Hg+1.43+ atoms.},
doi = {10.17188/1265094},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}