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Title: Materials Data on DyH9C5(NO4)2 by Materials Project

Abstract

DyH4(CO2)4CN2H5 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional and consists of four iminomethanaminium molecules and one DyH4(CO2)4 framework. In the DyH4(CO2)4 framework, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.47 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.26 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the thirdmore » H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one C2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1200680
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; DyH9C5(NO4)2; C-Dy-H-N-O
OSTI Identifier:
1719713
DOI:
https://doi.org/10.17188/1719713

Citation Formats

The Materials Project. Materials Data on DyH9C5(NO4)2 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1719713.
The Materials Project. Materials Data on DyH9C5(NO4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1719713
The Materials Project. 2019. "Materials Data on DyH9C5(NO4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1719713. https://www.osti.gov/servlets/purl/1719713. Pub date:Sat Jan 12 00:00:00 EST 2019
@article{osti_1719713,
title = {Materials Data on DyH9C5(NO4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {DyH4(CO2)4CN2H5 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional and consists of four iminomethanaminium molecules and one DyH4(CO2)4 framework. In the DyH4(CO2)4 framework, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.31–2.47 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.26 Å. In the third C2+ site, C2+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C2+ atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one C2+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Dy3+ and one C2+ atom.},
doi = {10.17188/1719713},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat Jan 12 00:00:00 EST 2019},
month = {Sat Jan 12 00:00:00 EST 2019}
}