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Title: Materials Data on Hf2N2O by Materials Project

Abstract

Hf2ON2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of Hf–N bond distances ranging from 2.09–2.48 Å. There are two shorter (2.15 Å) and two longer (2.29 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of Hf–N bond distances ranging from 2.11–2.30 Å. There are two shorter (2.14 Å) and two longer (2.33 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with four HfN4O2 octahedra and edges with three HfN5O octahedra. The corner-sharing octahedra tilt angles range from 9–72°. There are three shorter (2.11 Å) and two longer (2.29 Å) Hf–N bond lengths. The Hf–O bond length is 2.18 Å. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles rangemore » from 9–62°. There are two shorter (2.13 Å) and two longer (2.28 Å) Hf–N bond lengths. There are one shorter (2.09 Å) and one longer (2.15 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form distorted HfN4O2 octahedra that share corners with four HfN5O octahedra and edges with two equivalent HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 62–72°. There are a spread of Hf–N bond distances ranging from 2.13–2.34 Å. Both Hf–O bond lengths are 2.16 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.14–2.42 Å. Both Hf–O bond lengths are 2.14 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.06 Å) and one longer (2.18 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.22–2.41 Å. In the eighth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Hf–N bond distances ranging from 2.04–2.79 Å. There are two shorter (2.33 Å) and one longer (2.55 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to six N3- atoms to form HfN6 octahedra that share corners with two equivalent HfN5O octahedra and edges with three HfN6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Hf–N bond distances ranging from 2.11–2.31 Å. In the tenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing HfN5O octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Hf–N bond distances ranging from 2.09–2.29 Å. The Hf–O bond length is 2.18 Å. In the eleventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 2.16–2.38 Å. The Hf–O bond length is 2.28 Å. In the twelfth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.15–2.46 Å. There are one shorter (2.22 Å) and one longer (2.25 Å) Hf–O bond lengths. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with two equivalent OHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, corners with two equivalent OHf4 trigonal pyramids, an edgeedge with one NHf5 square pyramid, and edges with two equivalent OHf4 tetrahedra. In the third N3- site, N3- is bonded to five Hf4+ atoms to form NHf5 square pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 tetrahedra, edges with two equivalent NHf5 square pyramids, an edgeedge with one NHf4 tetrahedra, and edges with two equivalent OHf4 tetrahedra. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf5 square pyramid, corners with five NHf4 tetrahedra, corners with two equivalent OHf4 trigonal pyramids, edges with two equivalent NHf5 square pyramids, and edges with two equivalent OHf4 tetrahedra. In the seventh N3- site, N3- is bonded to five Hf4+ atoms to form NHf5 square pyramids that share a cornercorner with one OHf4 tetrahedra, corners with six NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, edges with two equivalent NHf5 square pyramids, and edges with three NHf4 tetrahedra. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with four NHf4 tetrahedra, a cornercorner with one OHf5 trigonal bipyramid, a cornercorner with one OHf4 trigonal pyramid, an edgeedge with one NHf5 square pyramid, and edges with two equivalent NHf4 tetrahedra. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to five Hf4+ atoms. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, and edges with two equivalent OHf4 tetrahedra. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent OHf4 tetrahedra, corners with four NHf4 tetrahedra, edges with two equivalent NHf4 tetrahedra, and edges with two equivalent OHf5 trigonal bipyramids. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Hf4+ atoms to form distorted OHf5 trigonal bipyramids that share corners with four OHf4 tetrahedra, corners with five NHf4 tetrahedra, edges with two equivalent NHf4 tetrahedra, edges with two OHf4 tetrahedra, and edges with two equivalent OHf5 trigonal bipyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with four OHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, edges with two equivalent NHf4 tetrahedra, and an edgeedge with one OHf5 trigonal bipyramid. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with three OHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, edges with two equivalent NHf4 tetrahedra, and an edgeedge with one OHf5 trigonal bipyramid. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share a cornercorner with one NHf5 square pyramid, corners with two equivalent NHf4 tetrahedra, corners with three OHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, edges with two equivalent NHf5 square pyramids, and edges with two equivalent NHf4 tetrahedra. In the fifth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf5 square pyramid, a cornercorner with one OHf4 tetrahedra, corners with five NHf4 tetrahedra, and corners with two equivalent OHf4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Hf4+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-780050
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; Hf2N2O; Hf-N-O
OSTI Identifier:
1306800
DOI:
https://doi.org/10.17188/1306800

Citation Formats

The Materials Project. Materials Data on Hf2N2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1306800.
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The Materials Project. Materials Data on Hf2N2O by Materials Project. United States. doi:https://doi.org/10.17188/1306800
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The Materials Project. 2020. "Materials Data on Hf2N2O by Materials Project". United States. doi:https://doi.org/10.17188/1306800. https://www.osti.gov/servlets/purl/1306800. Pub date:Wed Jul 15 00:00:00 EDT 2020
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@article{osti_1306800,
title = {Materials Data on Hf2N2O by Materials Project},
author = {The Materials Project},
abstractNote = {Hf2ON2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of Hf–N bond distances ranging from 2.09–2.48 Å. There are two shorter (2.15 Å) and two longer (2.29 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are a spread of Hf–N bond distances ranging from 2.11–2.30 Å. There are two shorter (2.14 Å) and two longer (2.33 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form HfN5O octahedra that share corners with four HfN4O2 octahedra and edges with three HfN5O octahedra. The corner-sharing octahedra tilt angles range from 9–72°. There are three shorter (2.11 Å) and two longer (2.29 Å) Hf–N bond lengths. The Hf–O bond length is 2.18 Å. In the fourth Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 9–62°. There are two shorter (2.13 Å) and two longer (2.28 Å) Hf–N bond lengths. There are one shorter (2.09 Å) and one longer (2.15 Å) Hf–O bond lengths. In the fifth Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form distorted HfN4O2 octahedra that share corners with four HfN5O octahedra and edges with two equivalent HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 62–72°. There are a spread of Hf–N bond distances ranging from 2.13–2.34 Å. Both Hf–O bond lengths are 2.16 Å. In the sixth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.14–2.42 Å. Both Hf–O bond lengths are 2.14 Å. In the seventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to three N3- and four O2- atoms. There are two shorter (2.06 Å) and one longer (2.18 Å) Hf–N bond lengths. There are a spread of Hf–O bond distances ranging from 2.22–2.41 Å. In the eighth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Hf–N bond distances ranging from 2.04–2.79 Å. There are two shorter (2.33 Å) and one longer (2.55 Å) Hf–O bond lengths. In the ninth Hf4+ site, Hf4+ is bonded to six N3- atoms to form HfN6 octahedra that share corners with two equivalent HfN5O octahedra and edges with three HfN6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Hf–N bond distances ranging from 2.11–2.31 Å. In the tenth Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing HfN5O octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Hf–N bond distances ranging from 2.09–2.29 Å. The Hf–O bond length is 2.18 Å. In the eleventh Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to six N3- and one O2- atom. There are a spread of Hf–N bond distances ranging from 2.16–2.38 Å. The Hf–O bond length is 2.28 Å. In the twelfth Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Hf–N bond distances ranging from 2.15–2.46 Å. There are one shorter (2.22 Å) and one longer (2.25 Å) Hf–O bond lengths. There are twelve inequivalent N3- sites. In the first N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with two equivalent OHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, corners with two equivalent OHf4 trigonal pyramids, an edgeedge with one NHf5 square pyramid, and edges with two equivalent OHf4 tetrahedra. In the third N3- site, N3- is bonded to five Hf4+ atoms to form NHf5 square pyramids that share corners with three NHf4 tetrahedra, corners with four OHf4 tetrahedra, edges with two equivalent NHf5 square pyramids, an edgeedge with one NHf4 tetrahedra, and edges with two equivalent OHf4 tetrahedra. In the fourth N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the sixth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share a cornercorner with one NHf5 square pyramid, corners with five NHf4 tetrahedra, corners with two equivalent OHf4 trigonal pyramids, edges with two equivalent NHf5 square pyramids, and edges with two equivalent OHf4 tetrahedra. In the seventh N3- site, N3- is bonded to five Hf4+ atoms to form NHf5 square pyramids that share a cornercorner with one OHf4 tetrahedra, corners with six NHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, edges with two equivalent NHf5 square pyramids, and edges with three NHf4 tetrahedra. In the eighth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with four NHf4 tetrahedra, a cornercorner with one OHf5 trigonal bipyramid, a cornercorner with one OHf4 trigonal pyramid, an edgeedge with one NHf5 square pyramid, and edges with two equivalent NHf4 tetrahedra. In the ninth N3- site, N3- is bonded in a 4-coordinate geometry to five Hf4+ atoms. In the tenth N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent OHf4 tetrahedra, corners with three NHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, and edges with two equivalent OHf4 tetrahedra. In the eleventh N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent OHf4 tetrahedra, corners with four NHf4 tetrahedra, edges with two equivalent NHf4 tetrahedra, and edges with two equivalent OHf5 trigonal bipyramids. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to five Hf4+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Hf4+ atoms to form distorted OHf5 trigonal bipyramids that share corners with four OHf4 tetrahedra, corners with five NHf4 tetrahedra, edges with two equivalent NHf4 tetrahedra, edges with two OHf4 tetrahedra, and edges with two equivalent OHf5 trigonal bipyramids. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with four OHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, edges with two equivalent NHf4 tetrahedra, and an edgeedge with one OHf5 trigonal bipyramid. In the third O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share corners with two equivalent NHf5 square pyramids, corners with two equivalent NHf4 tetrahedra, corners with three OHf4 tetrahedra, corners with two equivalent OHf5 trigonal bipyramids, edges with two equivalent NHf4 tetrahedra, and an edgeedge with one OHf5 trigonal bipyramid. In the fourth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 tetrahedra that share a cornercorner with one NHf5 square pyramid, corners with two equivalent NHf4 tetrahedra, corners with three OHf4 tetrahedra, a cornercorner with one OHf4 trigonal pyramid, edges with two equivalent NHf5 square pyramids, and edges with two equivalent NHf4 tetrahedra. In the fifth O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share a cornercorner with one NHf5 square pyramid, a cornercorner with one OHf4 tetrahedra, corners with five NHf4 tetrahedra, and corners with two equivalent OHf4 trigonal pyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Hf4+ atoms.},
doi = {10.17188/1306800},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}
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DOI: https://doi.org/10.17188/1306800
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