Materials Data on Ca3(BN2)2 by Materials Project
Ca3B2N4 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form face-sharing CaN6 octahedra. There are three shorter (2.34 Å) and three longer (2.41 Å) Ca–N bond lengths. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted face, edge, and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 24°. There are four shorter (2.58 Å) and two longer (2.66 Å) Ca–N bond lengths. In the third Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted face, edge, and corner-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 20–28°. There are a spread of Ca–N bond distances ranging from 2.42–2.77 Å. In the fourth Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of distorted face, edge, and corner-sharing CaN6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are two shorter (2.43 Å) and four longer (2.73 Å) Ca–N bond lengths. In the fifth Ca2+ site, Ca2+ is bonded to six N3- atoms to form a mixture of face, edge, and corner-sharing CaN6 octahedra. The corner-sharing octahedra tilt angles range from 24–28°. There are four shorter (2.62 Å) and two longer (2.70 Å) Ca–N bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. In the second B3+ site, B3+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.34 Å) and one longer (1.35 Å) B–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one B3+ atom. In the second N3- site, N3- is bonded in a 5-coordinate geometry to four Ca2+ and one B3+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom. In the fourth N3- site, N3- is bonded in a 1-coordinate geometry to five Ca2+ and one B3+ atom.