Materials Data on Zr2H12(N2O7)5 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1270826· OSTI ID:1270826

Zr2H12(N3O11)3NO2 crystallizes in the trigonal P-3c1 space group. The structure is two-dimensional and consists of two hydroxylamine, n-hydroxy- molecules and two Zr2H12(N3O11)3 sheets oriented in the (0, 0, 1) direction. In each Zr2H12(N3O11)3 sheet, Zr4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Zr–O bond distances ranging from 2.23–2.30 Å. There are two inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.26 Å) and one longer (1.28 Å) N–O bond length. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.21 Å) and two longer (1.30 Å) N–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.72 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one N5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the third O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one N5+ and two equivalent H1+ atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1270826
• Report Number(s): mp-559369
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
H-N-O-Zr
Zr2H12(N2O7)5
crystal structure