Materials Data on Ba(C2N3)2 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1667034· OSTI ID:1667034

Ba(C2N3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine N3- atoms. There are a spread of Ba–N bond distances ranging from 2.89–3.19 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.31 Å) C–N bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the third N3- site, N3- is bonded in a distorted linear geometry to one Ba2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C4+ atom.

• 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: 1667034
• Report Number(s): mp-1201946
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ba(C2N3)2
Ba-C-N
crystal structure