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Title: Materials Data on Hg4BiSe2Cl5 by Materials Project

Abstract

Hg4BiSe2Cl5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to one Hg2+, one Se2-, and two Cl1- atoms. The Hg–Hg bond length is 2.64 Å. The Hg–Se bond length is 2.61 Å. There are one shorter (3.31 Å) and one longer (3.51 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one Hg2+, one Se2-, and four Cl1- atoms. The Hg–Se bond length is 2.62 Å. There are a spread of Hg–Cl bond distances ranging from 3.29–3.60 Å. In the third Hg2+ site, Hg2+ is bonded to two Se2- and three Cl1- atoms to form distorted HgSe2Cl3 square pyramids that share corners with three equivalent BiCl6 octahedra and an edgeedge with one HgSe2Cl3 square pyramid. The corner-sharing octahedra tilt angles range from 45–74°. Both Hg–Se bond lengths are 2.54 Å. There are a spread of Hg–Cl bond distances ranging from 3.14–3.46 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two Se2- and four Cl1- atoms. Both Hg–Semore » bond lengths are 2.55 Å. There are a spread of Hg–Cl bond distances ranging from 3.02–3.53 Å. Bi1+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with two equivalent BiCl6 octahedra and corners with three equivalent HgSe2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Bi–Cl bond distances ranging from 2.65–2.90 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Hg2+ and one Bi1+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Hg2+ and one Bi1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Hg2+ and one Bi1+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Bi1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted tetrahedral geometry to three Hg2+ and one Bi1+ atom.« less

Publication Date:
Other Number(s):
mp-1194941
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; Hg4BiSe2Cl5; Bi-Cl-Hg-Se
OSTI Identifier:
1652278
DOI:
https://doi.org/10.17188/1652278

Citation Formats

The Materials Project. Materials Data on Hg4BiSe2Cl5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1652278.
The Materials Project. Materials Data on Hg4BiSe2Cl5 by Materials Project. United States. doi:https://doi.org/10.17188/1652278
The Materials Project. 2020. "Materials Data on Hg4BiSe2Cl5 by Materials Project". United States. doi:https://doi.org/10.17188/1652278. https://www.osti.gov/servlets/purl/1652278. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1652278,
title = {Materials Data on Hg4BiSe2Cl5 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg4BiSe2Cl5 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted see-saw-like geometry to one Hg2+, one Se2-, and two Cl1- atoms. The Hg–Hg bond length is 2.64 Å. The Hg–Se bond length is 2.61 Å. There are one shorter (3.31 Å) and one longer (3.51 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to one Hg2+, one Se2-, and four Cl1- atoms. The Hg–Se bond length is 2.62 Å. There are a spread of Hg–Cl bond distances ranging from 3.29–3.60 Å. In the third Hg2+ site, Hg2+ is bonded to two Se2- and three Cl1- atoms to form distorted HgSe2Cl3 square pyramids that share corners with three equivalent BiCl6 octahedra and an edgeedge with one HgSe2Cl3 square pyramid. The corner-sharing octahedra tilt angles range from 45–74°. Both Hg–Se bond lengths are 2.54 Å. There are a spread of Hg–Cl bond distances ranging from 3.14–3.46 Å. In the fourth Hg2+ site, Hg2+ is bonded in a 6-coordinate geometry to two Se2- and four Cl1- atoms. Both Hg–Se bond lengths are 2.55 Å. There are a spread of Hg–Cl bond distances ranging from 3.02–3.53 Å. Bi1+ is bonded to six Cl1- atoms to form BiCl6 octahedra that share corners with two equivalent BiCl6 octahedra and corners with three equivalent HgSe2Cl3 square pyramids. The corner-sharing octahedral tilt angles are 30°. There are a spread of Bi–Cl bond distances ranging from 2.65–2.90 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three Hg2+ atoms. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to three Hg2+ and one Bi1+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Hg2+ and one Bi1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three Hg2+ and one Bi1+ atom. In the fourth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two equivalent Bi1+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted tetrahedral geometry to three Hg2+ and one Bi1+ atom.},
doi = {10.17188/1652278},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}