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Title: Materials Data on KBa2DyBi2O9 by Materials Project

Abstract

K2Ba4Dy2(BiO6)3Bi crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional and consists of one bismuth molecule and one K2Ba4Dy2(BiO6)3 framework. In the K2Ba4Dy2(BiO6)3 framework, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.59 Å) and three longer (3.18 Å) K–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.48 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.58 Å) and three longer (2.67 Å) Ba–O bond lengths. Dy3+ is bonded to six O2- atoms to form corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.27 Å) and three longer (2.43 Å) Dy–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.09 Å. In the second Bi5+ site, Bi5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–Omore » bond lengths are 2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Dy3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and one Dy3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Bi5+ atoms.« less

Publication Date:
Other Number(s):
mp-676664
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; KBa2DyBi2O9; Ba-Bi-Dy-K-O
OSTI Identifier:
1283130
DOI:
https://doi.org/10.17188/1283130

Citation Formats

The Materials Project. Materials Data on KBa2DyBi2O9 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1283130.
The Materials Project. Materials Data on KBa2DyBi2O9 by Materials Project. United States. doi:https://doi.org/10.17188/1283130
The Materials Project. 2020. "Materials Data on KBa2DyBi2O9 by Materials Project". United States. doi:https://doi.org/10.17188/1283130. https://www.osti.gov/servlets/purl/1283130. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283130,
title = {Materials Data on KBa2DyBi2O9 by Materials Project},
author = {The Materials Project},
abstractNote = {K2Ba4Dy2(BiO6)3Bi crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional and consists of one bismuth molecule and one K2Ba4Dy2(BiO6)3 framework. In the K2Ba4Dy2(BiO6)3 framework, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.59 Å) and three longer (3.18 Å) K–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.48 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.58 Å) and three longer (2.67 Å) Ba–O bond lengths. Dy3+ is bonded to six O2- atoms to form corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.27 Å) and three longer (2.43 Å) Dy–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.09 Å. In the second Bi5+ site, Bi5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Dy3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and one Dy3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Bi5+ atoms.},
doi = {10.17188/1283130},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}