Materials Data on Ba4MgC4(N4F)2 by Materials Project
Ba4MgC4(N4F)2 is Potassium Silver Cyanide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to six N3- and two equivalent F1- atoms. There are a spread of Ba–N bond distances ranging from 2.80–3.26 Å. There are one shorter (2.70 Å) and one longer (2.76 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to four N3- and two equivalent F1- atoms. There are a spread of Ba–N bond distances ranging from 2.85–3.15 Å. There are one shorter (2.61 Å) and one longer (2.72 Å) Ba–F bond lengths. Mg2+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.21 Å) and two longer (2.27 Å) Mg–N bond lengths. There are two 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 N3- atoms. Both C–N bond lengths are 1.24 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one C4+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+, one Mg2+, and one C4+ atom. In the third N3- site, N3- is bonded in a distorted bent 150 degrees geometry to three Ba2+, one Mg2+, and one C4+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom. F1- is bonded to four Ba2+ atoms to form a mixture of distorted corner and edge-sharing FBa4 tetrahedra.