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Title: Materials Data on KH2(IO3)3 by Materials Project

Abstract

KH2(IO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.99 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.91 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 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are eighteen inequivalent O2- sites.more » In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.94 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.88 Å) and one longer (2.56 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.62 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.48 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.68 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.55 Å) O–I bond lengths. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.50 Å) O–I bond lengths. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.93 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.92 Å. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.94 Å. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.59 Å) O–I bond lengths. There are six inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the fourth I5+ site, I5+ is bonded in a distorted octahedral geometry to six O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms.« less

Publication Date:
Other Number(s):
mp-1223560
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; KH2(IO3)3; H-I-K-O
OSTI Identifier:
1749255
DOI:
https://doi.org/10.17188/1749255

Citation Formats

The Materials Project. Materials Data on KH2(IO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749255.
The Materials Project. Materials Data on KH2(IO3)3 by Materials Project. United States. doi:https://doi.org/10.17188/1749255
The Materials Project. 2020. "Materials Data on KH2(IO3)3 by Materials Project". United States. doi:https://doi.org/10.17188/1749255. https://www.osti.gov/servlets/purl/1749255. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1749255,
title = {Materials Data on KH2(IO3)3 by Materials Project},
author = {The Materials Project},
abstractNote = {KH2(IO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.84–2.99 Å. In the second K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.91 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 1.01 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.50 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.94 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.81 Å. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one H1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one I5+ atom. The O–I bond length is 1.82 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.88 Å) and one longer (2.56 Å) O–I bond lengths. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.62 Å) O–I bond lengths. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.85 Å) and one longer (2.48 Å) O–I bond lengths. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.82 Å) and one longer (2.68 Å) O–I bond lengths. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.55 Å) O–I bond lengths. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.50 Å) O–I bond lengths. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.93 Å. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.92 Å. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.85 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and one I5+ atom. The O–I bond length is 1.94 Å. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one I5+ atom. The O–I bond length is 1.82 Å. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and two I5+ atoms. There are one shorter (1.83 Å) and one longer (2.59 Å) O–I bond lengths. There are six inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a 6-coordinate geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 6-coordinate geometry to six O2- atoms. In the fourth I5+ site, I5+ is bonded in a distorted octahedral geometry to six O2- atoms. In the fifth I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the sixth I5+ site, I5+ is bonded in a 5-coordinate geometry to four O2- atoms.},
doi = {10.17188/1749255},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}