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Title: Materials Data on K2Cu3(SeO3)4 by Materials Project

Abstract

K2Cu3(SeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.03 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.44 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.82 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bondedmore » in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom.« less

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1269154
Report Number(s):
mp-556074
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; K2Cu3(SeO3)4; Cu-K-O-Se

Citation Formats

The Materials Project. Materials Data on K2Cu3(SeO3)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269154.
The Materials Project. Materials Data on K2Cu3(SeO3)4 by Materials Project. United States. https://doi.org/10.17188/1269154
The Materials Project. 2020. "Materials Data on K2Cu3(SeO3)4 by Materials Project". United States. https://doi.org/10.17188/1269154. https://www.osti.gov/servlets/purl/1269154.
@article{osti_1269154,
title = {Materials Data on K2Cu3(SeO3)4 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Cu3(SeO3)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.03 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. In the second Cu2+ site, Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.00–2.44 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.82 Å. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.74 Å) Se–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cu2+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Cu2+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Cu2+ and one Se4+ atom.},
doi = {10.17188/1269154},
url = {https://www.osti.gov/biblio/1269154}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}