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Title: Materials Data on Zn2Hg2H2Se2O11 by Materials Project

Abstract

Hg2Zn2H2Se2O11 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.76 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Hg–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with three equivalent SeO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zn–O bond distances ranging from 2.07–2.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- ismore » bonded in a 2-coordinate geometry to one Hg2+, one Zn2+, and one Se6+ atom. In the second O2- site, O2- is bonded to two Hg2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded to two Hg2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom.« less

Publication Date:
Other Number(s):
mp-759925
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; Zn2Hg2H2Se2O11; H-Hg-O-Se-Zn
OSTI Identifier:
1291535
DOI:
10.17188/1291535

Citation Formats

The Materials Project. Materials Data on Zn2Hg2H2Se2O11 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1291535.
The Materials Project. Materials Data on Zn2Hg2H2Se2O11 by Materials Project. United States. doi:10.17188/1291535.
The Materials Project. 2020. "Materials Data on Zn2Hg2H2Se2O11 by Materials Project". United States. doi:10.17188/1291535. https://www.osti.gov/servlets/purl/1291535. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1291535,
title = {Materials Data on Zn2Hg2H2Se2O11 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg2Zn2H2Se2O11 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.13–2.76 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.08 Å) and one longer (2.10 Å) Hg–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO6 octahedra, corners with three equivalent SeO4 tetrahedra, and an edgeedge with one ZnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Zn–O bond distances ranging from 2.07–2.27 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, one Zn2+, and one Se6+ atom. In the second O2- site, O2- is bonded to two Hg2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Zn2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded to two Hg2+ and two equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OZn2Hg2 tetrahedra. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom.},
doi = {10.17188/1291535},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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