Materials Data on Hf2N2O by Materials Project

doi:10.17188/1291734

Title: Materials Data on Hf2N2O by Materials Project

Dataset
Other Related Research

Abstract

Hf2ON2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first 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 2.07–2.50 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Hf–O bond lengths. In the second 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 2.06–2.49 Å. There are one shorter (2.09 Å) and one longer (2.47 Å) Hf–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Hf4+ atoms to form NHf6 octahedra that share corners with six equivalent NHf4 tetrahedra, edges with six equivalent NHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with six equivalent NHf6 octahedra, corners with two equivalent NHf4 tetrahedra, edges with three equivalent NHf6 octahedra, and an edgeedge with one NHf4 tetrahedra. The corner-sharing octahedramore »« less

Authors:: The Materials Project

Publication Date:: Wed Jul 15 00:00:00 EDT 2020

Other Number(s):: mp-761019

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:: 1291734

DOI:: https://doi.org/10.17188/1291734

Citation Formats


                    The Materials Project. Materials Data on Hf2N2O by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1291734.

Copy to clipboard


                    The Materials Project. Materials Data on Hf2N2O by Materials Project.  United States.  doi:https://doi.org/10.17188/1291734

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on Hf2N2O by Materials Project".  United States.  doi:https://doi.org/10.17188/1291734.  https://www.osti.gov/servlets/purl/1291734. Pub date:Wed Jul 15 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1291734,

  title        = {Materials Data on Hf2N2O by Materials Project},

  author       = {The Materials Project},

  abstractNote = {Hf2ON2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first 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 2.07–2.50 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Hf–O bond lengths. In the second 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 2.06–2.49 Å. There are one shorter (2.09 Å) and one longer (2.47 Å) Hf–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to six Hf4+ atoms to form NHf6 octahedra that share corners with six equivalent NHf4 tetrahedra, edges with six equivalent NHf6 octahedra, and edges with three equivalent NHf4 tetrahedra. In the second N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with six equivalent NHf6 octahedra, corners with two equivalent NHf4 tetrahedra, edges with three equivalent NHf6 octahedra, and an edgeedge with one NHf4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–57°. O2- is bonded in a 3-coordinate geometry to four Hf4+ atoms.},

  doi          = {10.17188/1291734},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Wed Jul 15 00:00:00 EDT 2020},

  month        = {Wed Jul 15 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1291734

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on Hf2N2O by Materials Project

Dataset The Materials Project

Hf2ON2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of edge and corner-sharing HfN4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Hf–N bond distances ranging from 2.06–2.15 Å. Both Hf–O bond lengths are 2.35 Å. In the second Hf4+ site, Hf4+ is bonded in a 7-coordinate geometry to four N3- and three equivalent O2- atoms. There are a spread of Hf–N bond distances ranging frommore »« less
Materials Data on Hf2N2O by Materials Project

Dataset The Materials Project

Hf2ON2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Hf4+ sites. In the first 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 2.14–2.71 Å. The Hf–O bond length is 2.14 Å. In the second 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 2.13–2.30 Å. There are one shorter (2.16 Å) and one longer (2.44 Å) Hf–O bondmore »« less
Materials Data on Hf2N2O by Materials Project

Dataset The Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted face, edge, and corner-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 44–64°. There are a spread of Hf–N bond distances ranging from 2.07–2.25 Å. There are one shorter (2.16 Å) and one longer (2.39 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to formmore »« less
Materials Data on Hf2N2O by Materials Project

Dataset The Materials Project

Hf2ON2 is Ilmenite-like structured and crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to three N3- and three equivalent O2- atoms to form a mixture of distorted face, edge, and corner-sharing HfN3O3 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Hf–N bond distances ranging from 2.06–2.23 Å. There are a spread of Hf–O bond distances ranging from 2.12–2.31 Å. In the second Hf4+ site, Hf4+ is bonded to five N3- and one O2- atom to form distortedmore »« less
Materials Data on Hf2N2O by Materials Project

Dataset The Materials Project

Hf2ON2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to six N3- and two equivalent O2- atoms. There are a spread of Hf–N bond distances ranging from 2.17–2.32 Å. There are one shorter (2.45 Å) and one longer (2.60 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and three equivalent O2- atoms to form distorted edge-sharing HfN4O3 pentagonal bipyramids. There are a spread of Hf–N bond distances ranging from 2.16–2.26 Å. Theremore »« less

Similar Records