Materials Data on CuH8(ClO5)2 by Materials Project
Abstract
CuH8(O5Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CuH8(O5Cl)2 ribbons oriented in the (1, 0, 0) direction. Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.47 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second 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 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 single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.53 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cumore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-707987
- 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; CuH8(ClO5)2; Cl-Cu-H-O
- OSTI Identifier:
- 1286535
- DOI:
- https://doi.org/10.17188/1286535
Citation Formats
The Materials Project. Materials Data on CuH8(ClO5)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286535.
The Materials Project. Materials Data on CuH8(ClO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1286535
The Materials Project. 2020.
"Materials Data on CuH8(ClO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1286535. https://www.osti.gov/servlets/purl/1286535. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1286535,
title = {Materials Data on CuH8(ClO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {CuH8(O5Cl)2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four CuH8(O5Cl)2 ribbons oriented in the (1, 0, 0) direction. Cu is bonded in an octahedral geometry to six O atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.47 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.71 Å) H–O bond length. In the second 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 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 single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cl atom. The O–Cl bond length is 1.53 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two H atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Cu and one Cl atom. The O–Cl bond length is 1.51 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.50 Å. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Cu and two H atoms. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.},
doi = {10.17188/1286535},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}