Materials Data on Ba3Na2(CN2)4 by Materials Project

Abstract

Ba3Na2(CN2)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six N3- atoms to form face-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.46–2.74 Å. In the second Na1+ site, Na1+ is bonded to six N3- atoms to form face-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.50–2.72 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.72–3.28 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.86–3.13 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Ba–N bond distances ranging from 2.71–3.06 Å. There are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. In the third C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–N bond length. In the fourth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.24 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. There are eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, two Ba2+, and one C4+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, three Ba2+, and one C4+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to three Ba2+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to three Ba2+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, two Ba2+, and one C4+ atom. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, three Ba2+, and one C4+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, three Ba2+, and one C4+ atom. In the eighth N3- site, N3- is bonded in a 1-coordinate geometry to two Na1+, three Ba2+, and one C4+ atom.