Materials Data on Ta5N6 by Materials Project

Dataset · Fri Jul 17 00:00:00 EDT 2020

DOI:https://doi.org/10.17188/1191858· OSTI ID:1191858

The Materials Project

Ta5N6 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Ta+3.60+ sites. In the first Ta+3.60+ site, Ta+3.60+ is bonded to six equivalent N3- atoms to form a mixture of distorted edge and corner-sharing TaN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 3°. There are four shorter (2.19 Å) and two longer (2.21 Å) Ta–N bond lengths. In the second Ta+3.60+ site, Ta+3.60+ is bonded to six equivalent N3- atoms to form a mixture of edge and corner-sharing TaN6 octahedra. All Ta–N bond lengths are 2.15 Å. N3- is bonded to five Ta+3.60+ atoms to form a mixture of edge, face, and corner-sharing NTa5 square pyramids.

• 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: 1191858
• Report Number(s): mp-1642
• Resource Relation: Related Information: https://materialsproject.org/citing
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
crystal structure
Ta5N6
N-Ta