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Title: Materials Data on K2MgH4(I2O7)2 by Materials Project

Abstract

K2MgH4(O7I2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight 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 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.24 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. There are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded inmore » a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.78 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.75 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one Mg2+, and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.« less

Publication Date:
Other Number(s):
mp-1223767
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; K2MgH4(I2O7)2; H-I-K-Mg-O
OSTI Identifier:
1729398
DOI:
https://doi.org/10.17188/1729398

Citation Formats

The Materials Project. Materials Data on K2MgH4(I2O7)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1729398.
The Materials Project. Materials Data on K2MgH4(I2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729398
The Materials Project. 2020. "Materials Data on K2MgH4(I2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729398. https://www.osti.gov/servlets/purl/1729398. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729398,
title = {Materials Data on K2MgH4(I2O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2MgH4(O7I2)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight 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 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.24 Å. Mg2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.03–2.17 Å. There are two 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one H1+, and one I5+ atom. The O–I bond length is 1.84 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.78 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and two I5+ atoms. There are one shorter (1.84 Å) and one longer (2.75 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two equivalent H1+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one K1+, one Mg2+, and one I5+ atom. The O–I bond length is 1.85 Å. There are two inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms. In the second I5+ site, I5+ is bonded in a 3-coordinate geometry to four O2- atoms.},
doi = {10.17188/1729398},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}