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Title: Materials Data on CdRe2C2(N2O5)2 by Materials Project

Abstract

Re2CdC2(N2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Re2CdC2(N2O5)2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four ReO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometrymore » to two N1- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the third N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ atom. In the fourth N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.« less

Publication Date:
Other Number(s):
mp-1214630
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; CdRe2C2(N2O5)2; C-Cd-N-O-Re
OSTI Identifier:
1664931
DOI:
https://doi.org/10.17188/1664931

Citation Formats

The Materials Project. Materials Data on CdRe2C2(N2O5)2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1664931.
The Materials Project. Materials Data on CdRe2C2(N2O5)2 by Materials Project. United States. doi:https://doi.org/10.17188/1664931
The Materials Project. 2020. "Materials Data on CdRe2C2(N2O5)2 by Materials Project". United States. doi:https://doi.org/10.17188/1664931. https://www.osti.gov/servlets/purl/1664931. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1664931,
title = {Materials Data on CdRe2C2(N2O5)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Re2CdC2(N2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two Re2CdC2(N2O5)2 ribbons oriented in the (1, 0, 0) direction. there are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 33–49°. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. In the second Re7+ site, Re7+ is bonded to four O2- atoms to form ReO4 tetrahedra that share corners with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 26–40°. There are a spread of Re–O bond distances ranging from 1.73–1.78 Å. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with four ReO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.23–2.46 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N1- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. There are four inequivalent N1- sites. In the first N1- site, N1- is bonded in a distorted single-bond geometry to one C4+ atom. In the second N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. The N–N bond length is 1.33 Å. In the third N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ atom. In the fourth N1- site, N1- is bonded in a 1-coordinate geometry to one C4+ and one N1- atom. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Re7+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Re7+ and one Cd2+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Re7+ atom.},
doi = {10.17188/1664931},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}