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Title: Materials Data on Zr2N2O by Materials Project

Abstract

Zr2ON2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.51 Å. There are one shorter (2.13 Å) and one longer (2.49 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.26–2.42 Å. All Zr–O bond lengths are 2.13 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.11–2.57 Å. There are one shorter (2.13 Å) and one longer (2.54 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O3 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.08–2.43 Å. There are one shorter (2.33 Å) and two longer (2.52 Å) Zr–O bond lengths. Inmore » the fifth Zr4+ site, Zr4+ is bonded to four N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O3 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.10–2.47 Å. There are one shorter (2.28 Å) and two longer (2.51 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.08–2.54 Å. Both Zr–O bond lengths are 2.13 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.11–2.53 Å. Both Zr–O bond lengths are 2.15 Å. In the eighth Zr4+ site, Zr4+ is bonded to six N3- and one O2- atom to form distorted edge-sharing ZrN6O pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.13–2.49 Å. The Zr–O bond length is 2.32 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent OZr6 octahedra, corners with four NZr6 octahedra, corners with six NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, edges with two equivalent NZr6 octahedra, and edges with three OZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with six NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, edges with three NZr6 octahedra, an edgeedge with one NZr4 tetrahedra, and edges with two equivalent OZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent OZr6 octahedra, corners with four NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, edges with two equivalent NZr6 octahedra, an edgeedge with one NZr4 tetrahedra, and edges with two equivalent OZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with five NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr6 octahedra, edges with two equivalent OZr6 octahedra, an edgeedge with one OZr4 tetrahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. In the fifth N3- site, N3- is bonded to six Zr4+ atoms to form NZr6 octahedra that share corners with four OZr4 tetrahedra, corners with eight NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, edges with four NZr6 octahedra, edges with two equivalent OZr4 tetrahedra, and edges with four NZr4 tetrahedra. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with five NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr6 octahedra, edges with two equivalent OZr6 octahedra, an edgeedge with one OZr4 tetrahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–56°. In the seventh N3- site, N3- is bonded to six Zr4+ atoms to form NZr6 octahedra that share corners with five OZr4 tetrahedra, corners with seven NZr4 tetrahedra, edges with six NZr6 octahedra, edges with two equivalent NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the eighth N3- site, N3- is bonded to six Zr4+ atoms to form NZr6 octahedra that share corners with three OZr4 tetrahedra, corners with nine NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, edges with four NZr6 octahedra, edges with three NZr4 tetrahedra, and edges with three OZr4 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with six NZr6 octahedra, corners with two equivalent NZr4 tetrahedra, corners with four OZr4 tetrahedra, edges with three NZr6 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. In the second O2- site, O2- is bonded to six Zr4+ atoms to form OZr6 octahedra that share corners with six NZr4 tetrahedra, corners with six OZr4 tetrahedra, edges with two equivalent OZr6 octahedra, edges with four NZr6 octahedra, and edges with six NZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr6 octahedra, corners with three equivalent OZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, edges with three NZr6 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr6 octahedra, corners with three equivalent OZr6 octahedra, corners with two equivalent NZr4 tetrahedra, corners with four OZr4 tetrahedra, edges with three NZr6 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-755205
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; Zr2N2O; N-O-Zr
OSTI Identifier:
1289832
DOI:
10.17188/1289832

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on Zr2N2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289832.
Persson, Kristin, & Project, Materials. Materials Data on Zr2N2O by Materials Project. United States. doi:10.17188/1289832.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on Zr2N2O by Materials Project". United States. doi:10.17188/1289832. https://www.osti.gov/servlets/purl/1289832. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289832,
title = {Materials Data on Zr2N2O by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {Zr2ON2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.12–2.51 Å. There are one shorter (2.13 Å) and one longer (2.49 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Zr–N bond distances ranging from 2.26–2.42 Å. All Zr–O bond lengths are 2.13 Å. In the third Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Zr–N bond distances ranging from 2.11–2.57 Å. There are one shorter (2.13 Å) and one longer (2.54 Å) Zr–O bond lengths. In the fourth Zr4+ site, Zr4+ is bonded to four N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O3 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.08–2.43 Å. There are one shorter (2.33 Å) and two longer (2.52 Å) Zr–O bond lengths. In the fifth Zr4+ site, Zr4+ is bonded to four N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing ZrN4O3 pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.10–2.47 Å. There are one shorter (2.28 Å) and two longer (2.51 Å) Zr–O bond lengths. In the sixth Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.08–2.54 Å. Both Zr–O bond lengths are 2.13 Å. In the seventh Zr4+ site, Zr4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Zr–N bond distances ranging from 2.11–2.53 Å. Both Zr–O bond lengths are 2.15 Å. In the eighth Zr4+ site, Zr4+ is bonded to six N3- and one O2- atom to form distorted edge-sharing ZrN6O pentagonal bipyramids. There are a spread of Zr–N bond distances ranging from 2.13–2.49 Å. The Zr–O bond length is 2.32 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent OZr6 octahedra, corners with four NZr6 octahedra, corners with six NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, edges with two equivalent NZr6 octahedra, and edges with three OZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–57°. In the second N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with six NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, edges with three NZr6 octahedra, an edgeedge with one NZr4 tetrahedra, and edges with two equivalent OZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–60°. In the third N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share corners with two equivalent OZr6 octahedra, corners with four NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one OZr6 octahedra, edges with two equivalent NZr6 octahedra, an edgeedge with one NZr4 tetrahedra, and edges with two equivalent OZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–59°. In the fourth N3- site, N3- is bonded to four Zr4+ atoms to form NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with five NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr6 octahedra, edges with two equivalent OZr6 octahedra, an edgeedge with one OZr4 tetrahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. In the fifth N3- site, N3- is bonded to six Zr4+ atoms to form NZr6 octahedra that share corners with four OZr4 tetrahedra, corners with eight NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, edges with four NZr6 octahedra, edges with two equivalent OZr4 tetrahedra, and edges with four NZr4 tetrahedra. In the sixth N3- site, N3- is bonded to four Zr4+ atoms to form distorted NZr4 tetrahedra that share a cornercorner with one OZr6 octahedra, corners with five NZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, an edgeedge with one NZr6 octahedra, edges with two equivalent OZr6 octahedra, an edgeedge with one OZr4 tetrahedra, and edges with two equivalent NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–56°. In the seventh N3- site, N3- is bonded to six Zr4+ atoms to form NZr6 octahedra that share corners with five OZr4 tetrahedra, corners with seven NZr4 tetrahedra, edges with six NZr6 octahedra, edges with two equivalent NZr4 tetrahedra, and edges with four OZr4 tetrahedra. In the eighth N3- site, N3- is bonded to six Zr4+ atoms to form NZr6 octahedra that share corners with three OZr4 tetrahedra, corners with nine NZr4 tetrahedra, edges with two equivalent OZr6 octahedra, edges with four NZr6 octahedra, edges with three NZr4 tetrahedra, and edges with three OZr4 tetrahedra. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with six NZr6 octahedra, corners with two equivalent NZr4 tetrahedra, corners with four OZr4 tetrahedra, edges with three NZr6 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–55°. In the second O2- site, O2- is bonded to six Zr4+ atoms to form OZr6 octahedra that share corners with six NZr4 tetrahedra, corners with six OZr4 tetrahedra, edges with two equivalent OZr6 octahedra, edges with four NZr6 octahedra, and edges with six NZr4 tetrahedra. In the third O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr6 octahedra, corners with three equivalent OZr6 octahedra, corners with two equivalent OZr4 tetrahedra, corners with four NZr4 tetrahedra, edges with three NZr6 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–56°. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form distorted OZr4 tetrahedra that share corners with three NZr6 octahedra, corners with three equivalent OZr6 octahedra, corners with two equivalent NZr4 tetrahedra, corners with four OZr4 tetrahedra, edges with three NZr6 octahedra, and edges with three NZr4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–56°.},
doi = {10.17188/1289832},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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