Materials Data on ZrN6O17 by Materials Project

Dataset · Sun Jun 29 04:00:00 EDT 2014

DOI:https://doi.org/10.17188/1283607· OSTI ID:1283607

Zr(NO3)5NO2 crystallizes in the tetragonal I4_1/a space group. The structure is zero-dimensional and consists of sixteen hydroxylamine, n-hydroxy- molecules and sixteen Zr(NO3)5 clusters. In each Zr(NO3)5 cluster, Zr4+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Zr–O bond distances ranging from 2.27–2.44 Å. There are five inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the third N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.22–1.30 Å. In the fourth N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.21–1.31 Å. In the fifth 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 fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one N5+ 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 L-shaped geometry to one Zr4+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the ninth O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Zr4+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Zr4+ and one N5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zr4+ and one N5+ atom.

• 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: 1283607
• Report Number(s): mp-680356
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
N-O-Zr
ZrN6O17
crystal structure