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Title: Materials Data on K5(DyI4)3 by Materials Project

Abstract

K5(DyI4)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.56–3.69 Å. In the second K site, K is bonded to six equivalent I atoms to form distorted KI6 pentagonal pyramids that share corners with six equivalent DyI6 octahedra and faces with two equivalent KI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 70°. All K–I bond lengths are 3.64 Å. Dy is bonded to six I atoms to form DyI6 octahedra that share corners with four equivalent KI6 pentagonal pyramids and edges with two equivalent DyI6 octahedra. There are a spread of Dy–I bond distances ranging from 3.08–3.13 Å. There are three inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to two equivalent K and two equivalent Dy atoms. In the second I site, I is bonded to four K and one Dy atom to form a mixture of distorted corner and edge-sharing IK4Dy trigonal bipyramids. In the third I site, I is bonded in a 3-coordinatemore » geometry to one K and two equivalent Dy atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-30189
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; K5(DyI4)3; Dy-I-K
OSTI Identifier:
1204605
DOI:
10.17188/1204605

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K5(DyI4)3 by Materials Project. United States: N. p., 2017. Web. doi:10.17188/1204605.
Persson, Kristin, & Project, Materials. Materials Data on K5(DyI4)3 by Materials Project. United States. doi:10.17188/1204605.
Persson, Kristin, and Project, Materials. 2017. "Materials Data on K5(DyI4)3 by Materials Project". United States. doi:10.17188/1204605. https://www.osti.gov/servlets/purl/1204605. Pub date:Thu May 11 00:00:00 EDT 2017
@article{osti_1204605,
title = {Materials Data on K5(DyI4)3 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K5(DyI4)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of K–I bond distances ranging from 3.56–3.69 Å. In the second K site, K is bonded to six equivalent I atoms to form distorted KI6 pentagonal pyramids that share corners with six equivalent DyI6 octahedra and faces with two equivalent KI6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 70°. All K–I bond lengths are 3.64 Å. Dy is bonded to six I atoms to form DyI6 octahedra that share corners with four equivalent KI6 pentagonal pyramids and edges with two equivalent DyI6 octahedra. There are a spread of Dy–I bond distances ranging from 3.08–3.13 Å. There are three inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to two equivalent K and two equivalent Dy atoms. In the second I site, I is bonded to four K and one Dy atom to form a mixture of distorted corner and edge-sharing IK4Dy trigonal bipyramids. In the third I site, I is bonded in a 3-coordinate geometry to one K and two equivalent Dy atoms.},
doi = {10.17188/1204605},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}

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