Materials Data on Hf2N2O by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1304190· OSTI ID:1304190

Hf2ON2 is Ilmenite-like structured and crystallizes in the monoclinic C2/c 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 O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Hf–N bond distances ranging from 2.10–2.27 Å. There are one shorter (2.08 Å) and one longer (2.32 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 47–65°. There are a spread of Hf–N bond distances ranging from 2.05–2.25 Å. There are one shorter (2.16 Å) and one longer (2.39 Å) Hf–O bond lengths. In the third Hf4+ site, Hf4+ is bonded to four N3- and two equivalent O2- atoms to form a mixture of distorted corner, edge, and face-sharing HfN4O2 octahedra. The corner-sharing octahedra tilt angles range from 43–65°. There are a spread of Hf–N bond distances ranging from 2.08–2.23 Å. There are one shorter (2.13 Å) and one longer (2.37 Å) Hf–O bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two equivalent OHf4 trigonal pyramids, corners with four NHf4 trigonal pyramids, an edgeedge with one OHf4 trigonal pyramid, and edges with two NHf4 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted see-saw-like geometry to four Hf4+ atoms. In the third N3- site, N3- is bonded to four Hf4+ atoms to form distorted NHf4 trigonal pyramids that share corners with two equivalent NHf4 trigonal pyramids, corners with two equivalent OHf4 trigonal pyramids, and edges with two NHf4 trigonal pyramids. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second O2- site, O2- is bonded to four Hf4+ atoms to form distorted OHf4 trigonal pyramids that share corners with eight NHf4 trigonal pyramids and edges with two equivalent NHf4 trigonal pyramids.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1304190
• Report Number(s): mp-776220
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Hf-N-O
Hf2N2O
crystal structure