Materials Data on Ca3BI3N2 by Materials Project

Ca3BN2I3 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to two N3- and four I1- atoms to form a mixture of distorted edge and corner-sharing CaI4N2 octahedra. The corner-sharing octahedra tilt angles range from 7–77°. There are one shorter (2.34 Å) and one longer (2.39 Å) Ca–N bond lengths. There are a spread of Ca–I bond distances ranging from 3.18–3.38 Å. In the second Ca2+ site, Ca2+ is bonded in a 2-coordinate geometry to two equivalent N3- and four I1- atoms. Both Ca–N bond lengths are 2.36 Å. There are two shorter (3.22 Å) and two longer (3.42 Å) Ca–I bond lengths. In the third Ca2+ site, Ca2+ is bonded in a distorted L-shaped geometry to two equivalent N3- and four I1- atoms. Both Ca–N bond lengths are 2.33 Å. There are two shorter (3.23 Å) and two longer (3.39 Å) Ca–I bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.34 Å. In the second B3+ site, B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Ca2+ and one B3+ atom to form a mixture of edge and corner-sharing NCa3B tetrahedra. In the second N3- site, N3- is bonded to three equivalent Ca2+ and one B3+ atom to form corner-sharing NCa3B tetrahedra. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted see-saw-like geometry to four Ca2+ atoms. In the third I1- site, I1- is bonded in a see-saw-like geometry to four Ca2+ atoms.