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Title: Materials Data on Rb3Nd(Cl3O)2 by Materials Project

Abstract

Rb3Nd(OCl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to six Cl atoms to form distorted face-sharing RbCl6 pentagonal pyramids. There are three shorter (3.37 Å) and three longer (3.63 Å) Rb–Cl bond lengths. In the second Rb site, Rb is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The Rb–O bond length is 3.12 Å. There are a spread of Rb–Cl bond distances ranging from 3.16–3.84 Å. In the third Rb site, Rb is bonded in a distorted hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.25 Å. Nd is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Nd–O bond lengths are 2.47 Å. There are a spread of Nd–Cl bond distances ranging from 2.83–2.91 Å. O is bonded in a 1-coordinate geometry to one Rb and one Nd atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Rb atoms. In the second Cl site, Cl is bonded in a 5-coordinate geometry tomore » four Rb and one Nd atom. In the third Cl site, Cl is bonded in a 3-coordinate geometry to four equivalent Rb and one Nd atom. In the fourth Cl site, Cl is bonded to two Rb and two equivalent Nd atoms to form a mixture of corner and edge-sharing ClRb2Nd2 tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-1210461
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Rb3Nd(Cl3O)2; Cl-Nd-O-Rb
OSTI Identifier:
1748575
DOI:
https://doi.org/10.17188/1748575

Citation Formats

The Materials Project. Materials Data on Rb3Nd(Cl3O)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748575.
The Materials Project. Materials Data on Rb3Nd(Cl3O)2 by Materials Project. United States. doi:https://doi.org/10.17188/1748575
The Materials Project. 2020. "Materials Data on Rb3Nd(Cl3O)2 by Materials Project". United States. doi:https://doi.org/10.17188/1748575. https://www.osti.gov/servlets/purl/1748575. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1748575,
title = {Materials Data on Rb3Nd(Cl3O)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Rb3Nd(OCl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to six Cl atoms to form distorted face-sharing RbCl6 pentagonal pyramids. There are three shorter (3.37 Å) and three longer (3.63 Å) Rb–Cl bond lengths. In the second Rb site, Rb is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The Rb–O bond length is 3.12 Å. There are a spread of Rb–Cl bond distances ranging from 3.16–3.84 Å. In the third Rb site, Rb is bonded in a distorted hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.25 Å. Nd is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Nd–O bond lengths are 2.47 Å. There are a spread of Nd–Cl bond distances ranging from 2.83–2.91 Å. O is bonded in a 1-coordinate geometry to one Rb and one Nd atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Rb atoms. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one Nd atom. In the third Cl site, Cl is bonded in a 3-coordinate geometry to four equivalent Rb and one Nd atom. In the fourth Cl site, Cl is bonded to two Rb and two equivalent Nd atoms to form a mixture of corner and edge-sharing ClRb2Nd2 tetrahedra.},
doi = {10.17188/1748575},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}