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Title: Materials Data on Dy12(OsC3)5 by Materials Project

Abstract

Dy12(OsC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.49 Å) and two longer (2.54 Å) Dy–C bond lengths. In the second Dy3+ site, Dy3+ is bonded to five C+1.87- atoms to form distorted DyC5 square pyramids that share a cornercorner with one CDy4OsC octahedra, corners with three equivalent DyC5 square pyramids, and an edgeedge with one DyC5 square pyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Dy–C bond distances ranging from 2.38–2.54 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Dy–C bond distances ranging from 2.56–2.87 Å. There are two inequivalent Os+1.60- sites. In the first Os+1.60- site, Os+1.60- is bonded in a 3-coordinate geometry to three C+1.87- atoms. There is one shorter (1.88 Å) and two longer (2.03 Å) Os–C bond length. In the second Os+1.60- site, Os+1.60- is bonded in a trigonal planar geometry to three equivalent C+1.87- atoms. All Os–C bond lengths are 1.92 Å. There aremore » four inequivalent C+1.87- sites. In the first C+1.87- site, C+1.87- is bonded to four Dy3+, one Os+1.60-, and one C+1.87- atom to form distorted CDy4OsC octahedra that share corners with six CDy4OsC octahedra, corners with two equivalent DyC5 square pyramids, and edges with six CDy5Os octahedra. The corner-sharing octahedra tilt angles range from 44–73°. The C–C bond length is 1.34 Å. In the second C+1.87- site, C+1.87- is bonded to four Dy3+ and two equivalent Os+1.60- atoms to form CDy4Os2 octahedra that share corners with four equivalent CDy4Os2 octahedra and edges with six CDy4OsC octahedra. The corner-sharing octahedra tilt angles range from 1–35°. In the third C+1.87- site, C+1.87- is bonded in a 5-coordinate geometry to four Dy3+ and one C+1.87- atom. In the fourth C+1.87- site, C+1.87- is bonded to five Dy3+ and one Os+1.60- atom to form a mixture of edge and corner-sharing CDy5Os octahedra. The corner-sharing octahedra tilt angles range from 5–73°.« less

Authors:
Publication Date:
Other Number(s):
mp-1213247
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; Dy12(OsC3)5; C-Dy-Os
OSTI Identifier:
1689793
DOI:
https://doi.org/10.17188/1689793

Citation Formats

The Materials Project. Materials Data on Dy12(OsC3)5 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1689793.
The Materials Project. Materials Data on Dy12(OsC3)5 by Materials Project. United States. doi:https://doi.org/10.17188/1689793
The Materials Project. 2019. "Materials Data on Dy12(OsC3)5 by Materials Project". United States. doi:https://doi.org/10.17188/1689793. https://www.osti.gov/servlets/purl/1689793. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1689793,
title = {Materials Data on Dy12(OsC3)5 by Materials Project},
author = {The Materials Project},
abstractNote = {Dy12(OsC3)5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a rectangular see-saw-like geometry to four C+1.87- atoms. There are two shorter (2.49 Å) and two longer (2.54 Å) Dy–C bond lengths. In the second Dy3+ site, Dy3+ is bonded to five C+1.87- atoms to form distorted DyC5 square pyramids that share a cornercorner with one CDy4OsC octahedra, corners with three equivalent DyC5 square pyramids, and an edgeedge with one DyC5 square pyramid. The corner-sharing octahedral tilt angles are 42°. There are a spread of Dy–C bond distances ranging from 2.38–2.54 Å. In the third Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight C+1.87- atoms. There are a spread of Dy–C bond distances ranging from 2.56–2.87 Å. There are two inequivalent Os+1.60- sites. In the first Os+1.60- site, Os+1.60- is bonded in a 3-coordinate geometry to three C+1.87- atoms. There is one shorter (1.88 Å) and two longer (2.03 Å) Os–C bond length. In the second Os+1.60- site, Os+1.60- is bonded in a trigonal planar geometry to three equivalent C+1.87- atoms. All Os–C bond lengths are 1.92 Å. There are four inequivalent C+1.87- sites. In the first C+1.87- site, C+1.87- is bonded to four Dy3+, one Os+1.60-, and one C+1.87- atom to form distorted CDy4OsC octahedra that share corners with six CDy4OsC octahedra, corners with two equivalent DyC5 square pyramids, and edges with six CDy5Os octahedra. The corner-sharing octahedra tilt angles range from 44–73°. The C–C bond length is 1.34 Å. In the second C+1.87- site, C+1.87- is bonded to four Dy3+ and two equivalent Os+1.60- atoms to form CDy4Os2 octahedra that share corners with four equivalent CDy4Os2 octahedra and edges with six CDy4OsC octahedra. The corner-sharing octahedra tilt angles range from 1–35°. In the third C+1.87- site, C+1.87- is bonded in a 5-coordinate geometry to four Dy3+ and one C+1.87- atom. In the fourth C+1.87- site, C+1.87- is bonded to five Dy3+ and one Os+1.60- atom to form a mixture of edge and corner-sharing CDy5Os octahedra. The corner-sharing octahedra tilt angles range from 5–73°.},
doi = {10.17188/1689793},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}