Materials Data on Tb3Se2NO by Materials Project

Abstract

Tb3NSe2O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 4-coordinate geometry to two equivalent N3-, three equivalent Se2-, and two equivalent O2- atoms. Both Tb–N bond lengths are 2.35 Å. There are one shorter (3.06 Å) and two longer (3.10 Å) Tb–Se bond lengths. There are one shorter (2.30 Å) and one longer (2.33 Å) Tb–O bond lengths. In the second Tb3+ site, Tb3+ is bonded in a 6-coordinate geometry to one N3-, three Se2-, and two equivalent O2- atoms. The Tb–N bond length is 2.24 Å. There are one shorter (2.96 Å) and two longer (3.04 Å) Tb–Se bond lengths. Both Tb–O bond lengths are 2.29 Å. In the third Tb3+ site, Tb3+ is bonded to one N3- and five Se2- atoms to form distorted edge-sharing TbSe5N octahedra. The Tb–N bond length is 2.18 Å. There are a spread of Tb–Se bond distances ranging from 2.86–3.23 Å. N3- is bonded to four Tb3+ atoms to form NTb4 tetrahedra that share corners with five equivalent SeTb5 square pyramids, corners with two equivalent NTb4 tetrahedra, corners with two equivalent OTb4 tetrahedra, and edges with two equivalent OTb4 tetrahedra. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 6-coordinate geometry to six Tb3+ atoms. In the second Se2- site, Se2- is bonded to five Tb3+ atoms to form distorted SeTb5 square pyramids that share corners with two equivalent OTb4 tetrahedra, corners with five equivalent NTb4 tetrahedra, edges with four equivalent SeTb5 square pyramids, and an edgeedge with one OTb4 tetrahedra. O2- is bonded to four Tb3+ atoms to form OTb4 tetrahedra that share corners with two equivalent SeTb5 square pyramids, corners with two equivalent NTb4 tetrahedra, corners with two equivalent OTb4 tetrahedra, an edgeedge with one SeTb5 square pyramid, an edgeedge with one OTb4 tetrahedra, and edges with two equivalent NTb4 tetrahedra.