skip to main content
DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on K2NdI5 by Materials Project

Abstract

K2NdI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.60–3.87 Å. Nd3+ is bonded to seven I1- atoms to form distorted edge-sharing NdI7 pentagonal bipyramids. There are a spread of Nd–I bond distances ranging from 3.19–3.27 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Nd3+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4Nd trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4Nd trigonal bipyramids.

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-1211886
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; K2NdI5; I-K-Nd
OSTI Identifier:
1672727
DOI:
10.17188/1672727

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K2NdI5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1672727.
Persson, Kristin, & Project, Materials. Materials Data on K2NdI5 by Materials Project. United States. doi:10.17188/1672727.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K2NdI5 by Materials Project". United States. doi:10.17188/1672727. https://www.osti.gov/servlets/purl/1672727. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1672727,
title = {Materials Data on K2NdI5 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K2NdI5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of K–I bond distances ranging from 3.60–3.87 Å. Nd3+ is bonded to seven I1- atoms to form distorted edge-sharing NdI7 pentagonal bipyramids. There are a spread of Nd–I bond distances ranging from 3.19–3.27 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Nd3+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Nd3+ atoms. In the third I1- site, I1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4Nd trigonal bipyramids. In the fourth I1- site, I1- is bonded to four equivalent K1+ and one Nd3+ atom to form a mixture of distorted corner, edge, and face-sharing IK4Nd trigonal bipyramids.},
doi = {10.17188/1672727},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

Dataset:

Save / Share: