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Title: Materials Data on ZnH16(IO8)2 by Materials Project

Abstract

ZnH16(O8I)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ZnH16(O8I)2 ribbons oriented in the (-1, 1, 0) direction. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.14 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å.more » In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Zn and two H atoms. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.94 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.97 Å. In the seventh O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.02 Å) O–I bond lengths. In the eighth O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. I is bonded to six O atoms to form edge-sharing IO6 octahedra.« less

Publication Date:
Other Number(s):
mp-1203570
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; ZnH16(IO8)2; H-I-O-Zn
OSTI Identifier:
1722425
DOI:
https://doi.org/10.17188/1722425

Citation Formats

The Materials Project. Materials Data on ZnH16(IO8)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1722425.
The Materials Project. Materials Data on ZnH16(IO8)2 by Materials Project. United States. doi:https://doi.org/10.17188/1722425
The Materials Project. 2020. "Materials Data on ZnH16(IO8)2 by Materials Project". United States. doi:https://doi.org/10.17188/1722425. https://www.osti.gov/servlets/purl/1722425. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1722425,
title = {Materials Data on ZnH16(IO8)2 by Materials Project},
author = {The Materials Project},
abstractNote = {ZnH16(O8I)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two ZnH16(O8I)2 ribbons oriented in the (-1, 1, 0) direction. Zn is bonded in an octahedral geometry to six O atoms. There are a spread of Zn–O bond distances ranging from 2.10–2.14 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Zn and two H atoms. In the third O site, O is bonded in a single-bond geometry to one I atom. The O–I bond length is 1.84 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.94 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one H and one I atom. The O–I bond length is 1.81 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one I atom. The O–I bond length is 1.97 Å. In the seventh O site, O is bonded in a water-like geometry to two equivalent I atoms. There are one shorter (1.99 Å) and one longer (2.02 Å) O–I bond lengths. In the eighth O site, O is bonded in a distorted water-like geometry to one Zn and two H atoms. I is bonded to six O atoms to form edge-sharing IO6 octahedra.},
doi = {10.17188/1722425},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}