Materials Data on Ca16HN8 by Materials Project

Abstract

Ca16N8H crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ca–N bond lengths. In the second Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are two shorter (2.44 Å) and one longer (2.49 Å) Ca–N bond lengths. The Ca–H bond length is 2.58 Å. In the third Ca site, Ca is bonded in a rectangular see-saw-like geometry to three N and one H atom. There are two shorter (2.45 Å) and one longer (2.49 Å) Ca–N bond lengths. The Ca–H bond length is 2.58 Å. In the fourth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are a spread of Ca–N bond distances ranging from 2.44–2.48 Å. In the fifth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Ca–N bond lengths. In the sixth Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. All Ca–N bond lengths are 2.45 Å. In the seventh Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.45 Å) Ca–N bond lengths. In the eighth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. All Ca–N bond lengths are 2.45 Å. In the ninth Ca site, Ca is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.44 Å) and one longer (2.48 Å) Ca–N bond lengths. In the tenth Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. There are one shorter (2.44 Å) and two longer (2.45 Å) Ca–N bond lengths. In the eleventh Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. All Ca–N bond lengths are 2.44 Å. In the twelfth Ca site, Ca is bonded in a distorted T-shaped geometry to three N atoms. There are one shorter (2.43 Å) and two longer (2.45 Å) Ca–N bond lengths. There are six inequivalent N sites. In the first N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the second N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the third N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the fourth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the fifth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. In the sixth N site, N is bonded to six Ca atoms to form edge-sharing NCa6 octahedra. H is bonded in a distorted trigonal non-coplanar geometry to three Ca atoms.