U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Zr7(NO2)4 by Materials Project
Abstract
Zr7N4O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and four O2- atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, an edgeedge with one ZrN2O4 octahedra, and edges with two equivalent ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–N bond distances ranging from 2.20–2.31 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.51 Å. In the second Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form a mixture of edge and corner-sharing ZrN2O4 octahedra. Both Zr–N bond lengths are 2.18 Å. There are two shorter (2.09 Å) and two longer (2.16 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.08 Å) and one longer (2.12 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.36 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to two equivalent N3-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-35527
- 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; Zr7(NO2)4; N-O-Zr
- OSTI Identifier:
- 1207006
- DOI:
- https://doi.org/10.17188/1207006
Citation Formats
The Materials Project. Materials Data on Zr7(NO2)4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1207006.
The Materials Project. Materials Data on Zr7(NO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1207006
The Materials Project. 2020.
"Materials Data on Zr7(NO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1207006. https://www.osti.gov/servlets/purl/1207006. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1207006,
title = {Materials Data on Zr7(NO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {Zr7N4O8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to three N3- and four O2- atoms to form distorted ZrN3O4 pentagonal bipyramids that share a cornercorner with one ZrN2O4 octahedra, an edgeedge with one ZrN2O4 octahedra, and edges with two equivalent ZrN3O4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of Zr–N bond distances ranging from 2.20–2.31 Å. There are a spread of Zr–O bond distances ranging from 2.14–2.51 Å. In the second Zr4+ site, Zr4+ is bonded to two equivalent N3- and four O2- atoms to form a mixture of edge and corner-sharing ZrN2O4 octahedra. Both Zr–N bond lengths are 2.18 Å. There are two shorter (2.09 Å) and two longer (2.16 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to two N3- and four O2- atoms. There are one shorter (2.08 Å) and one longer (2.12 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.15–2.36 Å. In the fourth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to two equivalent N3- and five O2- atoms. There are one shorter (2.14 Å) and one longer (2.19 Å) Zr–N bond lengths. There are a spread of Zr–O bond distances ranging from 2.14–2.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and an edgeedge with one OZr4 tetrahedra. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with three equivalent NZr4 tetrahedra, corners with three equivalent OZr4 tetrahedra, an edgeedge with one NZr4 tetrahedra, and an edgeedge with one OZr4 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to four Zr4+ atoms. In the second O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with six NZr4 tetrahedra, an edgeedge with one OZr4 tetrahedra, and edges with two NZr4 tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms.},
doi = {10.17188/1207006},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jul 14 00:00:00 EDT 2020},
month = {Tue Jul 14 00:00:00 EDT 2020}
}