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Title: Materials Data on KZn4(BO3)3 by Materials Project

Abstract

KZn4B3O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.82 Å) and two longer (2.90 Å) K–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Zn2+, and one B3+ atom. In the second O2-more » site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-6652
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; KZn4(BO3)3; B-K-O-Zn
OSTI Identifier:
1281465
DOI:
10.17188/1281465

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on KZn4(BO3)3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1281465.
Persson, Kristin, & Project, Materials. Materials Data on KZn4(BO3)3 by Materials Project. United States. doi:10.17188/1281465.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on KZn4(BO3)3 by Materials Project". United States. doi:10.17188/1281465. https://www.osti.gov/servlets/purl/1281465. Pub date:Thu Jul 23 00:00:00 EDT 2020
@article{osti_1281465,
title = {Materials Data on KZn4(BO3)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {KZn4B3O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are two shorter (2.82 Å) and two longer (2.90 Å) K–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.03 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, two Zn2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Zn2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Zn2+ and one B3+ atom.},
doi = {10.17188/1281465},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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