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Title: Materials Data on Zn6HO6 by Materials Project

Abstract

Zn6HO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Zn6HO6 sheet oriented in the (0, 0, 1) direction. there are twenty inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (1.95 Å) and three longer (2.08 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (1.96 Å) and three longer (2.08 Å) Zn–O bond lengths. In the third Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (1.99 Å) and three longer (2.05 Å) Zn–O bond lengths. In the fourth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (1.99 Å) and three longer (2.05 Å) Zn–O bond lengths. In the fifth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (1.99 Å) and three longer (2.05 Å) Zn–O bond lengths. In the sixth Zn site, Zn is bonded to four O atoms to formmore » corner-sharing ZnO4 tetrahedra. There are one shorter (1.99 Å) and three longer (2.05 Å) Zn–O bond lengths. In the seventh Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (2.02 Å) and three longer (2.03 Å) Zn–O bond lengths. In the eighth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.02 Å) and one longer (2.03 Å) Zn–O bond lengths. In the ninth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.02 Å) and one longer (2.03 Å) Zn–O bond lengths. In the tenth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.02 Å) and one longer (2.03 Å) Zn–O bond lengths. In the eleventh Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.06 Å) Zn–O bond lengths. In the twelfth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.06 Å) Zn–O bond lengths. In the thirteenth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.06 Å) Zn–O bond lengths. In the fourteenth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.04 Å) Zn–O bond lengths. In the fifteenth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.16 Å. In the sixteenth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.13 Å. In the seventeenth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.13 Å. In the eighteenth Zn site, Zn is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.95 Å) and one longer (1.96 Å) Zn–O bond length. In the nineteenth Zn site, Zn is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.95 Å) and one longer (1.96 Å) Zn–O bond length. In the twentieth Zn site, Zn is bonded in a trigonal non-coplanar geometry to three O atoms. All Zn–O bond lengths are 2.00 Å. There are two 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 0.99 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. There are twenty-two inequivalent O sites. In the first O site, O is bonded to three Zn and one H atom to form distorted corner-sharing OZn3H tetrahedra. In the second O site, O is bonded to three Zn and one H atom to form distorted corner-sharing OZn3H tetrahedra. The O–Zn bond length is 2.08 Å. The O–H bond length is 0.99 Å. In the third O site, O is bonded to three Zn and one H atom to form distorted corner-sharing OZn3H tetrahedra. In the fourth O site, O is bonded to three Zn and one H atom to form distorted corner-sharing OZn3H tetrahedra. The O–Zn bond length is 2.08 Å. The O–H bond length is 0.99 Å. In the fifth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the sixth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. The O–Zn bond length is 1.95 Å. In the seventh O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the eighth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. The O–Zn bond length is 1.96 Å. In the ninth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the tenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the eleventh O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the twelfth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the thirteenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the fourteenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the fifteenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the sixteenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the seventeenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the eighteenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the nineteenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the twentieth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 trigonal pyramids. In the twenty-first O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the twenty-second O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-985595
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zn6HO6; H-O-Zn
OSTI Identifier:
1316734
DOI:
https://doi.org/10.17188/1316734

Citation Formats

The Materials Project. Materials Data on Zn6HO6 by Materials Project. United States: N. p., 2015. Web. doi:10.17188/1316734.
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The Materials Project. Materials Data on Zn6HO6 by Materials Project. United States. doi:https://doi.org/10.17188/1316734
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The Materials Project. 2015. "Materials Data on Zn6HO6 by Materials Project". United States. doi:https://doi.org/10.17188/1316734. https://www.osti.gov/servlets/purl/1316734. Pub date:Fri Oct 23 00:00:00 EDT 2015
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@article{osti_1316734,
title = {Materials Data on Zn6HO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Zn6HO6 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Zn6HO6 sheet oriented in the (0, 0, 1) direction. there are twenty inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (1.95 Å) and three longer (2.08 Å) Zn–O bond lengths. In the second Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (1.96 Å) and three longer (2.08 Å) Zn–O bond lengths. In the third Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (1.99 Å) and three longer (2.05 Å) Zn–O bond lengths. In the fourth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (1.99 Å) and three longer (2.05 Å) Zn–O bond lengths. In the fifth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (1.99 Å) and three longer (2.05 Å) Zn–O bond lengths. In the sixth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (1.99 Å) and three longer (2.05 Å) Zn–O bond lengths. In the seventh Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are one shorter (2.02 Å) and three longer (2.03 Å) Zn–O bond lengths. In the eighth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.02 Å) and one longer (2.03 Å) Zn–O bond lengths. In the ninth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.02 Å) and one longer (2.03 Å) Zn–O bond lengths. In the tenth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.02 Å) and one longer (2.03 Å) Zn–O bond lengths. In the eleventh Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.06 Å) Zn–O bond lengths. In the twelfth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.06 Å) Zn–O bond lengths. In the thirteenth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.06 Å) Zn–O bond lengths. In the fourteenth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.01 Å) and one longer (2.04 Å) Zn–O bond lengths. In the fifteenth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.16 Å. In the sixteenth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.13 Å. In the seventeenth Zn site, Zn is bonded to four O atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.13 Å. In the eighteenth Zn site, Zn is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.95 Å) and one longer (1.96 Å) Zn–O bond length. In the nineteenth Zn site, Zn is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.95 Å) and one longer (1.96 Å) Zn–O bond length. In the twentieth Zn site, Zn is bonded in a trigonal non-coplanar geometry to three O atoms. All Zn–O bond lengths are 2.00 Å. There are two 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 0.99 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. There are twenty-two inequivalent O sites. In the first O site, O is bonded to three Zn and one H atom to form distorted corner-sharing OZn3H tetrahedra. In the second O site, O is bonded to three Zn and one H atom to form distorted corner-sharing OZn3H tetrahedra. The O–Zn bond length is 2.08 Å. The O–H bond length is 0.99 Å. In the third O site, O is bonded to three Zn and one H atom to form distorted corner-sharing OZn3H tetrahedra. In the fourth O site, O is bonded to three Zn and one H atom to form distorted corner-sharing OZn3H tetrahedra. The O–Zn bond length is 2.08 Å. The O–H bond length is 0.99 Å. In the fifth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the sixth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. The O–Zn bond length is 1.95 Å. In the seventh O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the eighth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. The O–Zn bond length is 1.96 Å. In the ninth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the tenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the eleventh O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the twelfth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the thirteenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the fourteenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the fifteenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the sixteenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the seventeenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the eighteenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the nineteenth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the twentieth O site, O is bonded to four Zn atoms to form corner-sharing OZn4 trigonal pyramids. In the twenty-first O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra. In the twenty-second O site, O is bonded to four Zn atoms to form corner-sharing OZn4 tetrahedra.},
doi = {10.17188/1316734},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2015},
month = {10}
}
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DOI: https://doi.org/10.17188/1316734
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