U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaP2H20C4(N2O3)4 by Materials Project
Abstract
CaC4P2H20(N2O3)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CaC4P2H20(N2O3)4 ribbons oriented in the (1, 0, 0) direction. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.38 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonalmore »
- Publication Date:
- Other Number(s):
- mp-540920
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; C-Ca-H-N-O-P; CaP2H20C4(N2O3)4; crystal structure
- OSTI Identifier:
- 1264864
- DOI:
- https://doi.org/10.17188/1264864
Citation Formats
Materials Data on CaP2H20C4(N2O3)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1264864.
Materials Data on CaP2H20C4(N2O3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1264864
2020.
"Materials Data on CaP2H20C4(N2O3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1264864. https://www.osti.gov/servlets/purl/1264864. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1264864,
title = {Materials Data on CaP2H20C4(N2O3)4 by Materials Project},
abstractNote = {CaC4P2H20(N2O3)4 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CaC4P2H20(N2O3)4 ribbons oriented in the (1, 0, 0) direction. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.38 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.59 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one C4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one C4+ and one H1+ atom.},
doi = {10.17188/1264864},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.