Materials Data on Ta2N3 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1667334· OSTI ID:1667334

Ta2N3 is Stibnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ta+4.50+ sites. In the first Ta+4.50+ site, Ta+4.50+ is bonded to seven N3- atoms to form a mixture of distorted edge and corner-sharing TaN7 pentagonal bipyramids. There are a spread of Ta–N bond distances ranging from 2.12–2.21 Å. In the second Ta+4.50+ site, Ta+4.50+ is bonded in a 7-coordinate geometry to eight N3- atoms. There are a spread of Ta–N bond distances ranging from 2.18–2.60 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to five Ta+4.50+ atoms to form a mixture of distorted edge and corner-sharing NTa5 trigonal bipyramids. In the second N3- site, N3- is bonded to five Ta+4.50+ atoms to form a mixture of distorted edge and corner-sharing NTa5 square pyramids. In the third N3- site, N3- is bonded in a 4-coordinate geometry to five Ta+4.50+ atoms.

• 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: 1667334
• Report Number(s): mp-1208406
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
N-Ta
Ta2N3
crystal structure