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Title: Materials Data on CaRe2C5N10O13 by Materials Project

Abstract

CaRe2C5N10O13 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaRe2C5N10O13 ribbon oriented in the (0, -1, 1) direction. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one ReO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.19–2.44 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four O2- atoms to form ReO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Re–O bond distances ranging from 1.74–1.80 Å. In the second Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. Both C–Nmore » bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. In the fourth C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. In the fifth C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. There are ten inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. The N–N bond length is 1.33 Å. In the second N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+, one N+0.60-, and one O2- atom. The N–O bond length is 3.05 Å. In the third N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+, one N+0.60-, and one O2- atom. The N–N bond length is 1.34 Å. The N–O bond length is 2.97 Å. In the fourth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. In the fifth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+, one N+0.60-, and one O2- atom. The N–N bond length is 1.33 Å. The N–O bond length is 2.88 Å. In the sixth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. In the seventh N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. The N–N bond length is 1.33 Å. In the eighth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. In the ninth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. The N–N bond length is 1.33 Å. In the tenth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re5+ and one N+0.60- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re5+ and one N+0.60- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one C4+, and one N+0.60- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1202419
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; CaRe2C5N10O13; C-Ca-N-O-Re
OSTI Identifier:
1758457
DOI:
https://doi.org/10.17188/1758457

Citation Formats

The Materials Project. Materials Data on CaRe2C5N10O13 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1758457.
The Materials Project. Materials Data on CaRe2C5N10O13 by Materials Project. United States. doi:https://doi.org/10.17188/1758457
The Materials Project. 2020. "Materials Data on CaRe2C5N10O13 by Materials Project". United States. doi:https://doi.org/10.17188/1758457. https://www.osti.gov/servlets/purl/1758457. Pub date:Thu Sep 03 00:00:00 EDT 2020
@article{osti_1758457,
title = {Materials Data on CaRe2C5N10O13 by Materials Project},
author = {The Materials Project},
abstractNote = {CaRe2C5N10O13 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one CaRe2C5N10O13 ribbon oriented in the (0, -1, 1) direction. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one ReO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.19–2.44 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to four O2- atoms to form ReO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Re–O bond distances ranging from 1.74–1.80 Å. In the second Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.77 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. In the fourth C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. In the fifth C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.60- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) C–N bond length. The C–O bond length is 1.21 Å. There are ten inequivalent N+0.60- sites. In the first N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. The N–N bond length is 1.33 Å. In the second N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+, one N+0.60-, and one O2- atom. The N–O bond length is 3.05 Å. In the third N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+, one N+0.60-, and one O2- atom. The N–N bond length is 1.34 Å. The N–O bond length is 2.97 Å. In the fourth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. In the fifth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+, one N+0.60-, and one O2- atom. The N–N bond length is 1.33 Å. The N–O bond length is 2.88 Å. In the sixth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. In the seventh N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. The N–N bond length is 1.33 Å. In the eighth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. In the ninth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. The N–N bond length is 1.33 Å. In the tenth N+0.60- site, N+0.60- is bonded in a 1-coordinate geometry to one C4+ and one N+0.60- atom. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one Re5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re5+ and one N+0.60- atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re5+ and one N+0.60- atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+, one C4+, and one N+0.60- atom.},
doi = {10.17188/1758457},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {9}
}