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Title: Materials Data on K2Se2O5 by Materials Project

Abstract

K2Se2O5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.16 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.75–3.04 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.07 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. There are four 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 1.68–1.89 Å. In the second 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 frommore » 1.68–1.92 Å. In the third 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 1.68–1.90 Å. In the fourth 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 1.68–1.90 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Se4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Se4+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-559568
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; K2Se2O5; K-O-Se
OSTI Identifier:
1270917
DOI:
https://doi.org/10.17188/1270917

Citation Formats

The Materials Project. Materials Data on K2Se2O5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270917.
The Materials Project. Materials Data on K2Se2O5 by Materials Project. United States. doi:https://doi.org/10.17188/1270917
The Materials Project. 2020. "Materials Data on K2Se2O5 by Materials Project". United States. doi:https://doi.org/10.17188/1270917. https://www.osti.gov/servlets/purl/1270917. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1270917,
title = {Materials Data on K2Se2O5 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Se2O5 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.16 Å. In the second K1+ site, K1+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing KO7 pentagonal bipyramids. There are a spread of K–O bond distances ranging from 2.75–3.04 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.80–3.07 Å. In the fourth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.10 Å. There are four 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 1.68–1.89 Å. In the second 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 1.68–1.92 Å. In the third 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 1.68–1.90 Å. In the fourth 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 1.68–1.90 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Se4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two K1+ and two Se4+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Se4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Se4+ atom.},
doi = {10.17188/1270917},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}