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Title: Materials Data on K5CuCO5 by Materials Project

Abstract

K5CuCO5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.64 Å) and one longer (2.97 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.18 Å. In the third K1+ site, K1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.95 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one C4+ atom. In themore » second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the third O2- site, O2- is bonded to five K1+ and one Cu1+ atom to form distorted corner-sharing OK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–24°.« less

Publication Date:
Other Number(s):
mp-1224071
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; K5CuCO5; C-Cu-K-O
OSTI Identifier:
1744696
DOI:
https://doi.org/10.17188/1744696

Citation Formats

The Materials Project. Materials Data on K5CuCO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1744696.
The Materials Project. Materials Data on K5CuCO5 by Materials Project. United States. doi:https://doi.org/10.17188/1744696
The Materials Project. 2020. "Materials Data on K5CuCO5 by Materials Project". United States. doi:https://doi.org/10.17188/1744696. https://www.osti.gov/servlets/purl/1744696. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1744696,
title = {Materials Data on K5CuCO5 by Materials Project},
author = {The Materials Project},
abstractNote = {K5CuCO5 crystallizes in the orthorhombic Aem2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are two shorter (2.64 Å) and one longer (2.97 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.18 Å. In the third K1+ site, K1+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.95 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.07 Å. Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.81 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.31 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to six K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one C4+ atom. In the third O2- site, O2- is bonded to five K1+ and one Cu1+ atom to form distorted corner-sharing OK5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–24°.},
doi = {10.17188/1744696},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}