Materials Data on Mg6Bi2PN by Materials Project

Abstract

Mg6Bi2PN crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted linear geometry to four equivalent Bi, one P, and one N atom. All Mg–Bi bond lengths are 3.31 Å. The Mg–P bond length is 2.52 Å. The Mg–N bond length is 2.15 Å. Bi is bonded to twelve equivalent Mg atoms to form BiMg12 cuboctahedra that share corners with twelve equivalent BiMg12 cuboctahedra, faces with six equivalent BiMg12 cuboctahedra, faces with four equivalent PMg6 octahedra, and faces with four equivalent NMg6 octahedra. P is bonded to six equivalent Mg atoms to form PMg6 octahedra that share corners with six equivalent NMg6 octahedra and faces with eight equivalent BiMg12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. N is bonded to six equivalent Mg atoms to form NMg6 octahedra that share corners with six equivalent PMg6 octahedra and faces with eight equivalent BiMg12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.