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Title: Materials Data on NaHoCl4 by Materials Project

Abstract

NaHoCl4 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 2.78–3.28 Å. Ho3+ is bonded to seven Cl1- atoms to form distorted edge-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.57–2.79 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 Ho3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Ho3+ atoms to form a mixture of distorted corner and edge-sharing ClNa2Ho2 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Ho3+ atoms to form a mixture of corner and edge-sharing ClNa2Ho2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Ho3+ atoms.

Publication Date:
Other Number(s):
mp-1209968
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; NaHoCl4; Cl-Ho-Na
OSTI Identifier:
1724866
DOI:
https://doi.org/10.17188/1724866

Citation Formats

The Materials Project. Materials Data on NaHoCl4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1724866.
The Materials Project. Materials Data on NaHoCl4 by Materials Project. United States. doi:https://doi.org/10.17188/1724866
The Materials Project. 2020. "Materials Data on NaHoCl4 by Materials Project". United States. doi:https://doi.org/10.17188/1724866. https://www.osti.gov/servlets/purl/1724866. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1724866,
title = {Materials Data on NaHoCl4 by Materials Project},
author = {The Materials Project},
abstractNote = {NaHoCl4 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 2.78–3.28 Å. Ho3+ is bonded to seven Cl1- atoms to form distorted edge-sharing HoCl7 pentagonal bipyramids. There are a spread of Ho–Cl bond distances ranging from 2.57–2.79 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 Ho3+ atom. In the second Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Ho3+ atoms to form a mixture of distorted corner and edge-sharing ClNa2Ho2 trigonal pyramids. In the third Cl1- site, Cl1- is bonded to two equivalent Na1+ and two equivalent Ho3+ atoms to form a mixture of corner and edge-sharing ClNa2Ho2 tetrahedra. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Ho3+ atoms.},
doi = {10.17188/1724866},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}