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Title: Materials Data on K3Y(BO3)2 by Materials Project

Abstract

K3Y(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.82 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.76 Å) and two longer (2.82 Å) K–O bond lengths. Y3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.28 Å) and four longer (2.29 Å) Y–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Y3+, and one B3+ atom.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-555495
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; K3Y(BO3)2; B-K-O-Y
OSTI Identifier:
1268838
DOI:
10.17188/1268838

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K3Y(BO3)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1268838.
Persson, Kristin, & Project, Materials. Materials Data on K3Y(BO3)2 by Materials Project. United States. doi:10.17188/1268838.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K3Y(BO3)2 by Materials Project". United States. doi:10.17188/1268838. https://www.osti.gov/servlets/purl/1268838. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1268838,
title = {Materials Data on K3Y(BO3)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K3Y(BO3)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–2.82 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.76 Å) and two longer (2.82 Å) K–O bond lengths. Y3+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.28 Å) and four longer (2.29 Å) Y–O bond lengths. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Y3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Y3+, and one B3+ atom.},
doi = {10.17188/1268838},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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