Materials Data on Ba(TaN2)2 by Materials Project

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

DOI:https://doi.org/10.17188/1679651· OSTI ID:1679651

Ba(TaN2)2 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve N3- atoms to form BaN12 cuboctahedra that share corners with twelve equivalent TaN4 tetrahedra and edges with six equivalent TaN4 tetrahedra. There are six shorter (3.20 Å) and six longer (3.46 Å) Ba–N bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.85–3.36 Å. Ta5+ is bonded to four N3- atoms to form TaN4 tetrahedra that share corners with two equivalent BaN12 cuboctahedra, corners with four equivalent TaN4 tetrahedra, and an edgeedge with one BaN12 cuboctahedra. There are a spread of Ta–N bond distances ranging from 1.94–1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to three Ba2+ and two equivalent Ta5+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+ and two equivalent Ta5+ 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: 1679651
• Report Number(s): mp-1029616
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba(TaN2)2
Ba-N-Ta
crystal structure