U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaH4NClO5 by Materials Project
Abstract
CaNH4O5Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CaNH4O5Cl sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.33–2.70 Å. The Ca–Cl bond length is 2.77 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bondmore »
- Publication Date:
- Other Number(s):
- mp-720586
- 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-Cl-H-N-O; CaH4NClO5; crystal structure
- OSTI Identifier:
- 1287204
- DOI:
- https://doi.org/10.17188/1287204
Citation Formats
Materials Data on CaH4NClO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1287204.
Materials Data on CaH4NClO5 by Materials Project. United States. doi:https://doi.org/10.17188/1287204
2020.
"Materials Data on CaH4NClO5 by Materials Project". United States. doi:https://doi.org/10.17188/1287204. https://www.osti.gov/servlets/purl/1287204. Pub date:Fri May 29 04:00:00 UTC 2020
@article{osti_1287204,
title = {Materials Data on CaH4NClO5 by Materials Project},
abstractNote = {CaNH4O5Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CaNH4O5Cl sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Ca–O bond distances ranging from 2.33–2.70 Å. The Ca–Cl bond length is 2.77 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.28 Å) N–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. Cl1- is bonded in a single-bond geometry to one Ca2+ atom.},
doi = {10.17188/1287204},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}