Materials Data on Ca19In8N7 by Materials Project

Abstract

Ca19In8N7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fourteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the second Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the third Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the fourth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. There are two shorter (3.64 Å) and two longer (3.66 Å) Ca–In bond lengths. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the fifth Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. There are one shorter (2.41 Å) and one longer (2.42 Å) Ca–N bond lengths. In the sixth Ca site, Ca is bonded in a distorted water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the seventh Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the eighth Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the ninth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the tenth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the eleventh Ca site, Ca is bonded in an octahedral geometry to six N atoms. There are four shorter (2.56 Å) and two longer (2.57 Å) Ca–N bond lengths. In the twelfth Ca site, Ca is bonded in a linear geometry to four In and two N atoms. All Ca–In bond lengths are 3.65 Å. There are one shorter (2.36 Å) and one longer (2.46 Å) Ca–N bond lengths. In the thirteenth Ca site, Ca is bonded in a water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. In the fourteenth Ca site, Ca is bonded in a distorted water-like geometry to four In and two N atoms. All Ca–In bond lengths are 3.52 Å. Both Ca–N bond lengths are 2.42 Å. There are four inequivalent In sites. In the first In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. All In–In bond lengths are 3.14 Å. In the second In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are one shorter (3.14 Å) and one longer (3.15 Å) In–In bond lengths. In the third In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. The In–In bond length is 3.14 Å. In the fourth In site, In is bonded to nine Ca and three In atoms to form InCa9In3 cuboctahedra that share corners with three InCa9In3 cuboctahedra, corners with six NCa6 octahedra, edges with three equivalent InCa9In3 cuboctahedra, faces with six InCa9In3 cuboctahedra, and faces with four NCa6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are six inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the second N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with eight InCa9In3 cuboctahedra, corners with two NCa6 octahedra, edges with four NCa6 octahedra, and faces with four InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth N site, N is bonded to six Ca atoms to form NCa6 octahedra that share corners with six NCa6 octahedra and faces with eight InCa9In3 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.