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Title: Materials Data on Cr2HgN2Cl2O7 by Materials Project

Abstract

Cr2HgO7Cl2N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonia molecules and two Cr2HgO7Cl2 ribbons oriented in the (0, 1, 0) direction. In each Cr2HgO7Cl2 ribbon, there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å. Hg2+ is bonded in a 5-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.86–2.93 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Hg–Cl bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Hg2+ atom. In themore » fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.« less

Publication Date:
Other Number(s):
mp-1202850
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; Cr2HgN2Cl2O7; Cl-Cr-Hg-N-O
OSTI Identifier:
1729258
DOI:
https://doi.org/10.17188/1729258

Citation Formats

The Materials Project. Materials Data on Cr2HgN2Cl2O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729258.
The Materials Project. Materials Data on Cr2HgN2Cl2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1729258
The Materials Project. 2020. "Materials Data on Cr2HgN2Cl2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1729258. https://www.osti.gov/servlets/purl/1729258. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1729258,
title = {Materials Data on Cr2HgN2Cl2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Cr2HgO7Cl2N2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of eight ammonia molecules and two Cr2HgO7Cl2 ribbons oriented in the (0, 1, 0) direction. In each Cr2HgO7Cl2 ribbon, there are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. In the second Cr6+ site, Cr6+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.63–1.79 Å. Hg2+ is bonded in a 5-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Hg–O bond distances ranging from 2.86–2.93 Å. There are one shorter (2.31 Å) and one longer (2.33 Å) Hg–Cl bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Hg2+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Cr6+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Hg2+ atom.},
doi = {10.17188/1729258},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}