Materials Data on Ca3BN3 by Materials Project
Ca3BN3 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with four equivalent CaN6 octahedra, edges with four equivalent CaN6 octahedra, and edges with eight equivalent CaN5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.53 Å) and two longer (2.73 Å) Ca–N bond lengths. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share corners with five equivalent CaN5 square pyramids, edges with four equivalent CaN6 octahedra, and edges with four equivalent CaN5 square pyramids. There are one shorter (2.26 Å) and four longer (2.57 Å) Ca–N bond lengths. 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 in a distorted single-bond geometry to five Ca2+ and one B3+ atom. In the second N3- site, N3- is bonded to six Ca2+ atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 0°.