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Title: Materials Data on K2H2OsCCl5O2 by Materials Project

Abstract

K4Os2CH4O3Cl10CO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four formaldehyde molecules and one K4Os2CH4O3Cl10 framework. In the K4Os2CH4O3Cl10 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.64 Å) and one longer (2.82 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.08–3.37 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.17–3.79 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- and seven Cl1- atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.12–3.67 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.85 Å. There are two inequivalent Os1+ sites. In the first Os1+ site, Os1+ is bonded in a distorted square pyramidal geometry to fivemore » Cl1- atoms. There are a spread of Os–Cl bond distances ranging from 2.36–2.49 Å. In the second Os1+ site, Os1+ is bonded in a distorted square pyramidal geometry to five Cl1- atoms. There are a spread of Os–Cl bond distances ranging from 2.36–2.52 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and one Cl1- atom. The O–Cl bond length is 3.27 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Os1+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Os1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+, one Os1+, and one O2- atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Os1+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Os1+ atom. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os1+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Os1+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Os1+ atom.« less

Publication Date:
Other Number(s):
mp-774223
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; K2H2OsCCl5O2; C-Cl-H-K-O-Os
OSTI Identifier:
1302415
DOI:
10.17188/1302415

Citation Formats

The Materials Project. Materials Data on K2H2OsCCl5O2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302415.
The Materials Project. Materials Data on K2H2OsCCl5O2 by Materials Project. United States. doi:10.17188/1302415.
The Materials Project. 2020. "Materials Data on K2H2OsCCl5O2 by Materials Project". United States. doi:10.17188/1302415. https://www.osti.gov/servlets/purl/1302415. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1302415,
title = {Materials Data on K2H2OsCCl5O2 by Materials Project},
author = {The Materials Project},
abstractNote = {K4Os2CH4O3Cl10CO crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four formaldehyde molecules and one K4Os2CH4O3Cl10 framework. In the K4Os2CH4O3Cl10 framework, there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to two O2- and five Cl1- atoms. There are one shorter (2.64 Å) and one longer (2.82 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.08–3.37 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.17–3.79 Å. In the third K1+ site, K1+ is bonded in a 2-coordinate geometry to two O2- and seven Cl1- atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.12–3.67 Å. In the fourth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.85 Å. There are two inequivalent Os1+ sites. In the first Os1+ site, Os1+ is bonded in a distorted square pyramidal geometry to five Cl1- atoms. There are a spread of Os–Cl bond distances ranging from 2.36–2.49 Å. In the second Os1+ site, Os1+ is bonded in a distorted square pyramidal geometry to five Cl1- atoms. There are a spread of Os–Cl bond distances ranging from 2.36–2.52 Å. C4+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two K1+ and two H1+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ and one Cl1- atom. The O–Cl bond length is 3.27 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Os1+ atom. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os1+ atom. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four K1+ and one Os1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to four K1+, one Os1+, and one O2- atom. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Os1+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Os1+ atom. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to three K1+ and one Os1+ atom. In the ninth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Os1+ atom. In the tenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Os1+ atom.},
doi = {10.17188/1302415},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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