DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on CoPH14N4O7 by Materials Project

Abstract

CoPN3H9O5NH(H2O)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, four water molecules, and two CoPN3H9O5 clusters. In each CoPN3H9O5 cluster, Co1+ is bonded in a 2-coordinate geometry to one N+1.50-, two H1+, and one O2- atom. The Co–N bond length is 1.81 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Co–H bond length. The Co–O bond length is 1.88 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. The P–H bond length is 1.43 Å. There is one shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both N–H bond lengths are 1.03 Å. The N–O bond length is 1.43 Å. In the second N+1.50- site, N+1.50- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.41 Å) N–O bond length. In the third N+1.50- site, N+1.50- is bonded in a distorted trigonal planar geometry to one Co1+ and two H1+more » atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fifth H1+ site, H1+ is bonded in a 2-coordinate geometry to one Co1+ and one H1+ atom. The H–H bond length is 0.79 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the seventh H1+ site, H1+ is bonded in a 2-coordinate geometry to one Co1+ and one H1+ atom. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co1+, one N+1.50-, and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one N+1.50- 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 single-bond geometry to one N+1.50- atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1182136
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; CoPH14N4O7; Co-H-N-O-P
OSTI Identifier:
1698463
DOI:
https://doi.org/10.17188/1698463

Citation Formats

The Materials Project. Materials Data on CoPH14N4O7 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1698463.
The Materials Project. Materials Data on CoPH14N4O7 by Materials Project. United States. doi:https://doi.org/10.17188/1698463
The Materials Project. 2020. "Materials Data on CoPH14N4O7 by Materials Project". United States. doi:https://doi.org/10.17188/1698463. https://www.osti.gov/servlets/purl/1698463. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1698463,
title = {Materials Data on CoPH14N4O7 by Materials Project},
author = {The Materials Project},
abstractNote = {CoPN3H9O5NH(H2O)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two ammonia molecules, four water molecules, and two CoPN3H9O5 clusters. In each CoPN3H9O5 cluster, Co1+ is bonded in a 2-coordinate geometry to one N+1.50-, two H1+, and one O2- atom. The Co–N bond length is 1.81 Å. There is one shorter (1.85 Å) and one longer (1.86 Å) Co–H bond length. The Co–O bond length is 1.88 Å. P5+ is bonded in a distorted trigonal non-coplanar geometry to one H1+ and two O2- atoms. The P–H bond length is 1.43 Å. There is one shorter (1.52 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent N+1.50- sites. In the first N+1.50- site, N+1.50- is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both N–H bond lengths are 1.03 Å. The N–O bond length is 1.43 Å. In the second N+1.50- site, N+1.50- is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.20 Å) and one longer (1.41 Å) N–O bond length. In the third N+1.50- site, N+1.50- is bonded in a distorted trigonal planar geometry to one Co1+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one P5+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the fifth H1+ site, H1+ is bonded in a 2-coordinate geometry to one Co1+ and one H1+ atom. The H–H bond length is 0.79 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. In the seventh H1+ site, H1+ is bonded in a 2-coordinate geometry to one Co1+ and one H1+ atom. In the eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.57 Å) H–O bond length. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.50- atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co1+, one N+1.50-, and one H1+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one N+1.50- 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 single-bond geometry to one N+1.50- atom.},
doi = {10.17188/1698463},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}