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Title: Materials Data on K2Zn(SeO5)2 by Materials Project

Abstract

K2Zn(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.14 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are two shorter (1.94 Å) and four longer (2.11 Å) Zn–O bond lengths. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one Se atom. In the fourth O site, O is bonded to two equivalent K, one Zn, and one Se atom to form a mixture of distorted edgemore » and corner-sharing OK2ZnSe tetrahedra. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one Zn atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1104031
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; K2Zn(SeO5)2; K-O-Se-Zn
OSTI Identifier:
1732400
DOI:
https://doi.org/10.17188/1732400

Citation Formats

The Materials Project. Materials Data on K2Zn(SeO5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1732400.
The Materials Project. Materials Data on K2Zn(SeO5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1732400
The Materials Project. 2020. "Materials Data on K2Zn(SeO5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1732400. https://www.osti.gov/servlets/purl/1732400. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1732400,
title = {Materials Data on K2Zn(SeO5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Zn(SeO5)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.79–3.14 Å. Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with four equivalent SeO4 tetrahedra. There are two shorter (1.94 Å) and four longer (2.11 Å) Zn–O bond lengths. Se is bonded to four O atoms to form SeO4 tetrahedra that share corners with two equivalent ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Se–O bond distances ranging from 1.66–1.70 Å. There are five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two equivalent K and one Se atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent K and one Se atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Zn, and one Se atom. In the fourth O site, O is bonded to two equivalent K, one Zn, and one Se atom to form a mixture of distorted edge and corner-sharing OK2ZnSe tetrahedra. In the fifth O site, O is bonded in a distorted single-bond geometry to one K and one Zn atom.},
doi = {10.17188/1732400},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}