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Title: Materials Data on NaDyCl4 by Materials Project

Abstract

NaDyCl4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.80–3.30 Å. Dy3+ is bonded to seven Cl1- atoms to form distorted edge-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.59–2.81 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Dy3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Dy2 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ClNa2Dy2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Dy3+ atoms.

Publication Date:
Other Number(s):
mp-1210040
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; NaDyCl4; Cl-Dy-Na
OSTI Identifier:
1667065
DOI:
https://doi.org/10.17188/1667065

Citation Formats

The Materials Project. Materials Data on NaDyCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1667065.
The Materials Project. Materials Data on NaDyCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1667065
The Materials Project. 2020. "Materials Data on NaDyCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1667065. https://www.osti.gov/servlets/purl/1667065. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1667065,
title = {Materials Data on NaDyCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaDyCl4 is Baddeleyite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.80–3.30 Å. Dy3+ is bonded to seven Cl1- atoms to form distorted edge-sharing DyCl7 pentagonal bipyramids. There are a spread of Dy–Cl bond distances ranging from 2.59–2.81 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to two equivalent Na1+ and one Dy3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ClNa2Dy2 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Dy3+ atoms to form a mixture of edge and corner-sharing ClNa2Dy2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Dy3+ atoms.},
doi = {10.17188/1667065},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}