U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaH6C2(NO)4 by Materials Project
Abstract
CaC2H6(NO)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to two N2- and five O2- atoms to form edge-sharing CaN2O5 pentagonal bipyramids. There are one shorter (2.54 Å) and one longer (2.61 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.29–2.51 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.39 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N2- site, N2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. There is one shorter (1.02 Å) andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-720384
- 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; CaH6C2(NO)4; C-Ca-H-N-O
- OSTI Identifier:
- 1287158
- DOI:
- https://doi.org/10.17188/1287158
Citation Formats
The Materials Project. Materials Data on CaH6C2(NO)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287158.
The Materials Project. Materials Data on CaH6C2(NO)4 by Materials Project. United States. doi:https://doi.org/10.17188/1287158
The Materials Project. 2020.
"Materials Data on CaH6C2(NO)4 by Materials Project". United States. doi:https://doi.org/10.17188/1287158. https://www.osti.gov/servlets/purl/1287158. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1287158,
title = {Materials Data on CaH6C2(NO)4 by Materials Project},
author = {The Materials Project},
abstractNote = {CaC2H6(NO)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded to two N2- and five O2- atoms to form edge-sharing CaN2O5 pentagonal bipyramids. There are one shorter (2.54 Å) and one longer (2.61 Å) Ca–N bond lengths. There are a spread of Ca–O bond distances ranging from 2.29–2.51 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.38 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one N2- and two O2- atoms. The C–N bond length is 1.39 Å. There is one shorter (1.27 Å) and one longer (1.29 Å) C–O bond length. There are four inequivalent N2- sites. In the first N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N2- site, N2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N2- site, N2- is bonded in a 2-coordinate geometry to one C4+ and one H1+ atom. The N–H bond length is 1.02 Å. In the fourth N2- site, N2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one C4+ atom.},
doi = {10.17188/1287158},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}