Materials Data on Ca6Pb2SeN by Materials Project
Ca6Pb2NSe is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a distorted linear geometry to four equivalent Pb, one N, and one Se atom. All Ca–Pb bond lengths are 3.69 Å. The Ca–N bond length is 2.40 Å. The Ca–Se bond length is 2.80 Å. Pb is bonded to twelve equivalent Ca atoms to form PbCa12 cuboctahedra that share corners with twelve equivalent PbCa12 cuboctahedra, faces with six equivalent PbCa12 cuboctahedra, faces with four equivalent NCa6 octahedra, and faces with four equivalent SeCa6 octahedra. N is bonded to six equivalent Ca atoms to form NCa6 octahedra that share corners with six equivalent SeCa6 octahedra and faces with eight equivalent PbCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Se is bonded to six equivalent Ca atoms to form SeCa6 octahedra that share corners with six equivalent NCa6 octahedra and faces with eight equivalent PbCa12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.