Materials Data on CuClO by Materials Project
Abstract
(Cu2O2Cl)2Cl2 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of four chlorine molecules and two Cu2O2Cl sheets oriented in the (0, 0, 1) direction. In each Cu2O2Cl sheet, there are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is two shorter (1.87 Å) and one longer (1.93 Å) Cu–O bond length. The Cu–Cl bond length is 2.24 Å. In the second Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.87–1.92 Å. The Cu–Cl bond length is 2.25 Å. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is one shorter (1.85 Å) and two longer (1.87 Å) Cu–O bond length. The Cu–Cl bond length is 2.19 Å. In the fourth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is two shorter (1.87 Å) and one longer (1.89 Å) Cu–O bond length. The Cu–Cl bond lengthmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1181633
- 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; CuClO; Cl-Cu-O
- OSTI Identifier:
- 1705514
- DOI:
- https://doi.org/10.17188/1705514
Citation Formats
The Materials Project. Materials Data on CuClO by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1705514.
The Materials Project. Materials Data on CuClO by Materials Project. United States. doi:https://doi.org/10.17188/1705514
The Materials Project. 2020.
"Materials Data on CuClO by Materials Project". United States. doi:https://doi.org/10.17188/1705514. https://www.osti.gov/servlets/purl/1705514. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1705514,
title = {Materials Data on CuClO by Materials Project},
author = {The Materials Project},
abstractNote = {(Cu2O2Cl)2Cl2 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of four chlorine molecules and two Cu2O2Cl sheets oriented in the (0, 0, 1) direction. In each Cu2O2Cl sheet, there are four inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is two shorter (1.87 Å) and one longer (1.93 Å) Cu–O bond length. The Cu–Cl bond length is 2.24 Å. In the second Cu3+ site, Cu3+ is bonded in a distorted rectangular see-saw-like geometry to three O2- and one Cl1- atom. There are a spread of Cu–O bond distances ranging from 1.87–1.92 Å. The Cu–Cl bond length is 2.25 Å. In the third Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is one shorter (1.85 Å) and two longer (1.87 Å) Cu–O bond length. The Cu–Cl bond length is 2.19 Å. In the fourth Cu3+ site, Cu3+ is bonded in a rectangular see-saw-like geometry to three O2- and one Cl1- atom. There is two shorter (1.87 Å) and one longer (1.89 Å) Cu–O bond length. The Cu–Cl bond length is 2.19 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Cu3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu3+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Cu3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Cu3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Cu3+ atoms.},
doi = {10.17188/1705514},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}