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Title: Materials Data on CdHg2SeO6 by Materials Project

Abstract

Hg2CdSeO6 crystallizes in the triclinic P-1 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 four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.80 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.87 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.33–2.46 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Hg2+, one Cd2+,more » and one Se6+ atom. In the third O2- site, O2- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form edge-sharing OCd2Hg2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, one Cd2+, and one Se6+ atom.« less

Publication Date:
Other Number(s):
mp-1183876
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; CdHg2SeO6; Cd-Hg-O-Se
OSTI Identifier:
1747094
DOI:
https://doi.org/10.17188/1747094

Citation Formats

The Materials Project. Materials Data on CdHg2SeO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1747094.
The Materials Project. Materials Data on CdHg2SeO6 by Materials Project. United States. doi:https://doi.org/10.17188/1747094
The Materials Project. 2020. "Materials Data on CdHg2SeO6 by Materials Project". United States. doi:https://doi.org/10.17188/1747094. https://www.osti.gov/servlets/purl/1747094. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1747094,
title = {Materials Data on CdHg2SeO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Hg2CdSeO6 crystallizes in the triclinic P-1 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 four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.80 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Hg–O bond distances ranging from 2.06–2.87 Å. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with three equivalent SeO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.33–2.46 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Se–O bond distances ranging from 1.65–1.70 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Hg2+, one Cd2+, and one Se6+ atom. In the third O2- site, O2- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form edge-sharing OCd2Hg2 tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Hg2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Hg2+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Hg2+, one Cd2+, and one Se6+ atom.},
doi = {10.17188/1747094},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}