Materials Data on Ca5(GaN2)2 by Materials Project

Abstract

Ca5(GaN2)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted see-saw-like geometry to four N atoms. There are a spread of Ca–N bond distances ranging from 2.47–2.51 Å. In the second Ca site, Ca is bonded in a square co-planar geometry to four N atoms. There are two shorter (2.42 Å) and two longer (2.47 Å) Ca–N bond lengths. In the third Ca site, Ca is bonded in a distorted rectangular see-saw-like geometry to four N atoms. There are a spread of Ca–N bond distances ranging from 2.41–2.47 Å. Ga is bonded in a water-like geometry to two N atoms. There is one shorter (1.97 Å) and one longer (2.01 Å) Ga–N bond length. There are two inequivalent N sites. In the first N site, N is bonded to five Ca and one Ga atom to form a mixture of corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedra tilt angles range from 0–49°. In the second N site, N is bonded to five Ca and one Ga atom to form a mixture of corner and edge-sharing NCa5Ga octahedra. The corner-sharing octahedra tilt angles range from 0–49°.