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Title: Materials Data on K2HI2ClO6 by Materials Project

Abstract

K2HO6I2Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.80–2.99 Å. There are one shorter (3.22 Å) and one longer (3.33 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.82–3.17 Å. There are one shorter (3.22 Å) and one longer (3.31 Å) K–Cl bond lengths. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.96 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one I5+ atom. Themore » O–I bond length is 1.96 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.51 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. The I–Cl bond length is 3.09 Å. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. The I–Cl bond length is 3.07 Å. Cl1- is bonded in a 6-coordinate geometry to four K1+ and two I5+ atoms.« less

Publication Date:
Other Number(s):
mp-733853
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; K2HI2ClO6; Cl-H-I-K-O
OSTI Identifier:
1287717
DOI:
10.17188/1287717

Citation Formats

The Materials Project. Materials Data on K2HI2ClO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1287717.
The Materials Project. Materials Data on K2HI2ClO6 by Materials Project. United States. doi:10.17188/1287717.
The Materials Project. 2020. "Materials Data on K2HI2ClO6 by Materials Project". United States. doi:10.17188/1287717. https://www.osti.gov/servlets/purl/1287717. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1287717,
title = {Materials Data on K2HI2ClO6 by Materials Project},
author = {The Materials Project},
abstractNote = {K2HO6I2Cl crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to five O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.80–2.99 Å. There are one shorter (3.22 Å) and one longer (3.33 Å) K–Cl bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of K–O bond distances ranging from 2.82–3.17 Å. There are one shorter (3.22 Å) and one longer (3.31 Å) K–Cl bond lengths. H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two equivalent I5+ atoms. There are one shorter (1.82 Å) and one longer (2.96 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.96 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.86 Å) and one longer (2.51 Å) O–I bond lengths. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. The I–Cl bond length is 3.09 Å. In the second I5+ site, I5+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. The I–Cl bond length is 3.07 Å. Cl1- is bonded in a 6-coordinate geometry to four K1+ and two I5+ atoms.},
doi = {10.17188/1287717},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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