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Title: 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 » 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.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-35527
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Zr7(NO2)4; N-O-Zr
OSTI Identifier:
1207006
DOI:
10.17188/1207006

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr7(NO2)4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1207006.
Persson, Kristin, & Project, Materials. Materials Data on Zr7(NO2)4 by Materials Project. United States. doi:10.17188/1207006.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr7(NO2)4 by Materials Project". United States. doi: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 = {Persson, Kristin and Project, Materials},
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 = {2020},
month = {7}
}

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