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Title: Materials Data on RbHg3N(Cl4O)2 by Materials Project

Abstract

RbHg3OCl8NO crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two nitroxyl molecules and one RbHg3OCl8 framework. In the RbHg3OCl8 framework, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.94 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.35–3.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.39–2.84 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.39–3.19 Å. O2- is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of O–Cl bond distances ranging from 3.43–3.55 Å. There are eight inequivalent Cl1- sites. In the first Cl1-more » site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and two equivalent O2- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Hg2+, and two equivalent O2- atoms. In the fifth Cl1- site, Cl1- is bonded to one Rb1+ and four Hg2+ atoms to form distorted edge-sharing ClRbHg4 square pyramids. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Hg2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Hg2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Hg2+, and two equivalent O2- atoms.« less

Publication Date:
Other Number(s):
mp-1104672
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; RbHg3N(Cl4O)2; Cl-Hg-N-O-Rb
OSTI Identifier:
1729432
DOI:
https://doi.org/10.17188/1729432

Citation Formats

The Materials Project. Materials Data on RbHg3N(Cl4O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729432.
The Materials Project. Materials Data on RbHg3N(Cl4O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729432
The Materials Project. 2020. "Materials Data on RbHg3N(Cl4O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729432. https://www.osti.gov/servlets/purl/1729432. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1729432,
title = {Materials Data on RbHg3N(Cl4O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {RbHg3OCl8NO crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two nitroxyl molecules and one RbHg3OCl8 framework. In the RbHg3OCl8 framework, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.45–3.94 Å. There are three inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.35–3.20 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.39–2.84 Å. In the third Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted corner and edge-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Hg–Cl bond distances ranging from 2.39–3.19 Å. O2- is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of O–Cl bond distances ranging from 3.43–3.55 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Hg2+ and two equivalent O2- atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Hg2+, and two equivalent O2- atoms. In the fifth Cl1- site, Cl1- is bonded to one Rb1+ and four Hg2+ atoms to form distorted edge-sharing ClRbHg4 square pyramids. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Hg2+ atom. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and four Hg2+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Hg2+, and two equivalent O2- atoms.},
doi = {10.17188/1729432},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}