DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K4ZnO3 by Materials Project

Abstract

K4ZnO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.83 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share a cornercorner with one KO5 trigonal bipyramid, an edgeedge with one KO5 trigonal bipyramid, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.66–2.86 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.90 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent KO5 trigonal bipyramids and an edgeedge with one KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–2.82 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.84more » Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.18 Å. In the seventh K1+ site, K1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.81–3.04 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.94 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-28382
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; K4ZnO3; K-O-Zn
OSTI Identifier:
1202504
DOI:
https://doi.org/10.17188/1202504

Citation Formats

The Materials Project. Materials Data on K4ZnO3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1202504.
The Materials Project. Materials Data on K4ZnO3 by Materials Project. United States. doi:https://doi.org/10.17188/1202504
The Materials Project. 2020. "Materials Data on K4ZnO3 by Materials Project". United States. doi:https://doi.org/10.17188/1202504. https://www.osti.gov/servlets/purl/1202504. Pub date:Sat Jul 18 00:00:00 EDT 2020
@article{osti_1202504,
title = {Materials Data on K4ZnO3 by Materials Project},
author = {The Materials Project},
abstractNote = {K4ZnO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.66–2.83 Å. In the second K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 trigonal pyramids that share a cornercorner with one KO5 trigonal bipyramid, an edgeedge with one KO5 trigonal bipyramid, and an edgeedge with one KO4 trigonal pyramid. There are a spread of K–O bond distances ranging from 2.66–2.86 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.67–2.90 Å. In the fourth K1+ site, K1+ is bonded to four O2- atoms to form distorted KO4 tetrahedra that share corners with four equivalent KO5 trigonal bipyramids and an edgeedge with one KO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.67–2.82 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.71–2.84 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.18 Å. In the seventh K1+ site, K1+ is bonded to five O2- atoms to form a mixture of distorted corner and edge-sharing KO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.81–3.04 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of K–O bond distances ranging from 2.62–3.03 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (1.94 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of Zn–O bond distances ranging from 1.92–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to six K1+ and one Zn2+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to six K1+ and one Zn2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Zn2+ atom.},
doi = {10.17188/1202504},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}