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

Title: Materials Data on K3Nd(AsS4)2 by Materials Project

Abstract

K3Nd(AsS4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.62 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.61 Å. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. There are two shorter (3.18 Å) and two longer (3.34 Å) K–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.14 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.16 Å) and three longer (2.20 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Nd3+, and one As5+ atom. In the second S2- site, S2- is bonded to four K1+ and one As5+ atom tomore » form a mixture of distorted edge and corner-sharing SK4As square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nd3+, and one As5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Nd3+, and one As5+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-559059
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; K3Nd(AsS4)2; As-K-Nd-S
OSTI Identifier:
1270649
DOI:
10.17188/1270649

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on K3Nd(AsS4)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1270649.
Persson, Kristin, & Project, Materials. Materials Data on K3Nd(AsS4)2 by Materials Project. United States. doi:10.17188/1270649.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on K3Nd(AsS4)2 by Materials Project". United States. doi:10.17188/1270649. https://www.osti.gov/servlets/purl/1270649. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1270649,
title = {Materials Data on K3Nd(AsS4)2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {K3Nd(AsS4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a distorted body-centered cubic geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.62 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.26–3.61 Å. In the third K1+ site, K1+ is bonded in a distorted square co-planar geometry to four equivalent S2- atoms. There are two shorter (3.18 Å) and two longer (3.34 Å) K–S bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.14 Å. As5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.16 Å) and three longer (2.20 Å) As–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Nd3+, and one As5+ atom. In the second S2- site, S2- is bonded to four K1+ and one As5+ atom to form a mixture of distorted edge and corner-sharing SK4As square pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Nd3+, and one As5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one K1+, two equivalent Nd3+, and one As5+ atom.},
doi = {10.17188/1270649},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

Dataset:

Save / Share: