Materials Data on Hf2N2O by Materials Project
Hf2ON2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six N3- atoms to form a mixture of edge and corner-sharing HfN6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Hf–N bond distances ranging from 2.10–2.48 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 from 2.17–2.63 Å. There are two shorter (2.01 Å) and one longer (2.21 Å) Hf–O bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 tetrahedra that share corners with two equivalent NHf6 octahedra, corners with four equivalent NHf4 tetrahedra, and edges with five equivalent NHf6 octahedra. The corner-sharing octahedra tilt angles range from 9–11°. In the second N3- site, N3- is bonded to six Hf4+ atoms to form distorted NHf6 octahedra that share corners with two equivalent NHf6 octahedra, corners with two equivalent NHf4 tetrahedra, edges with six equivalent NHf6 octahedra, and edges with five equivalent NHf4 tetrahedra. The corner-sharing octahedral tilt angles are 4°. O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Hf4+ atoms.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1304182
- Report Number(s):
- mp-776205
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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Materials Data on Hf2N2O by Materials Project
Materials Data on Hf2N2O by Materials Project