U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaP6(HN3)4 by Materials Project
Abstract
CaP6(N3H)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with twelve equivalent PN4 tetrahedra. There are two shorter (2.54 Å) and four longer (2.55 Å) Ca–N bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with three equivalent CaN6 octahedra and corners with four PN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of P–N bond distances ranging from 1.61–1.70 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.67 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a distorted bent 150 degreesmore »
- Publication Date:
- Other Number(s):
- mp-1195714
- 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; Ca-H-N-P; CaP6(HN3)4; crystal structure
- OSTI Identifier:
- 1700127
- DOI:
- https://doi.org/10.17188/1700127
Citation Formats
Materials Data on CaP6(HN3)4 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1700127.
Materials Data on CaP6(HN3)4 by Materials Project. United States. doi:https://doi.org/10.17188/1700127
2019.
"Materials Data on CaP6(HN3)4 by Materials Project". United States. doi:https://doi.org/10.17188/1700127. https://www.osti.gov/servlets/purl/1700127. Pub date:Fri Jan 11 23:00:00 EST 2019
@article{osti_1700127,
title = {Materials Data on CaP6(HN3)4 by Materials Project},
abstractNote = {CaP6(N3H)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with twelve equivalent PN4 tetrahedra. There are two shorter (2.54 Å) and four longer (2.55 Å) Ca–N bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four N3- atoms to form PN4 tetrahedra that share corners with three equivalent CaN6 octahedra and corners with four PN4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of P–N bond distances ranging from 1.61–1.70 Å. In the second P5+ site, P5+ is bonded to four N3- atoms to form corner-sharing PN4 tetrahedra. There are a spread of P–N bond distances ranging from 1.59–1.67 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent P5+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal planar geometry to two P5+ and one H1+ atom. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent P5+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one Ca2+ and two equivalent P5+ atoms. H1+ is bonded in a single-bond geometry to one N3- atom.},
doi = {10.17188/1700127},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}