Materials Data on Ca4In2N by Materials Project

Abstract

Ca4In2N crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a single-bond geometry to six equivalent In and one N atom. There are two shorter (3.36 Å) and four longer (3.50 Å) Ca–In bond lengths. The Ca–N bond length is 2.37 Å. In the second Ca site, Ca is bonded in a linear geometry to four equivalent In and two equivalent N atoms. There are two shorter (3.60 Å) and two longer (3.63 Å) Ca–In bond lengths. Both Ca–N bond lengths are 2.47 Å. In is bonded to ten Ca and two equivalent In atoms to form distorted InCa10In2 cuboctahedra that share corners with eight equivalent InCa10In2 cuboctahedra, corners with two equivalent NCa6 octahedra, edges with four equivalent InCa10In2 cuboctahedra, faces with seven equivalent InCa10In2 cuboctahedra, and faces with four equivalent NCa6 octahedra. The corner-sharing octahedral tilt angles are 47°. Both In–In bond lengths are 3.18 Å. N is bonded to six Ca atoms to form NCa6 octahedra that share corners with four equivalent InCa10In2 cuboctahedra, corners with four equivalent NCa6 octahedra, and faces with eight equivalent InCa10In2 cuboctahedra. The corner-sharing octahedral tilt angles are 1°.