Materials Data on Ho3Se3N by Materials Project
Ho3NSe3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to one N3- and five Se2- atoms. The Ho–N bond length is 2.23 Å. There are a spread of Ho–Se bond distances ranging from 2.86–3.03 Å. In the second Ho3+ site, Ho3+ is bonded to one N3- and five Se2- atoms to form distorted HoSe5N octahedra that share a cornercorner with one HoSe4N2 octahedra and edges with six HoSe5N octahedra. The corner-sharing octahedral tilt angles are 10°. The Ho–N bond length is 2.24 Å. There are a spread of Ho–Se bond distances ranging from 2.83–2.93 Å. In the third Ho3+ site, Ho3+ is bonded to two equivalent N3- and four Se2- atoms to form a mixture of distorted edge and corner-sharing HoSe4N2 octahedra. The corner-sharing octahedral tilt angles are 10°. Both Ho–N bond lengths are 2.27 Å. There are a spread of Ho–Se bond distances ranging from 2.89–2.99 Å. N3- is bonded to four Ho3+ atoms to form NHo4 tetrahedra that share corners with seven SeHo5 square pyramids, edges with three SeHo5 square pyramids, and an edgeedge with one NHo4 tetrahedra. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Ho3+ atoms to form distorted SeHo5 square pyramids that share corners with two equivalent SeHo5 square pyramids, corners with three equivalent NHo4 tetrahedra, edges with five SeHo5 square pyramids, and edges with two equivalent NHo4 tetrahedra. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Ho3+ atoms. In the third Se2- site, Se2- is bonded to five Ho3+ atoms to form SeHo5 square pyramids that share corners with two equivalent SeHo5 square pyramids, corners with four equivalent NHo4 tetrahedra, edges with five SeHo5 square pyramids, and an edgeedge with one NHo4 tetrahedra.