Materials Data on Ca2AuN by Materials Project
Ca2AuN crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a distorted L-shaped geometry to six equivalent Au1- and two equivalent N3- atoms. There are two shorter (3.21 Å) and four longer (3.27 Å) Ca–Au bond lengths. Both Ca–N bond lengths are 2.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to one Au1- and four equivalent N3- atoms. The Ca–Au bond length is 3.21 Å. There are two shorter (2.42 Å) and two longer (2.52 Å) Ca–N bond lengths. Au1- is bonded in a 9-coordinate geometry to seven Ca2+ and two equivalent Au1- atoms. Both Au–Au bond lengths are 2.90 Å. N3- is bonded to six Ca2+ atoms to form a mixture of corner and edge-sharing NCa6 octahedra. The corner-sharing octahedral tilt angles are 19°.