Materials Data on Tb3Te3N by Materials Project
Tb3NTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a distorted L-shaped geometry to two equivalent N3- and four Te2- atoms. There are one shorter (2.27 Å) and one longer (2.30 Å) Tb–N bond lengths. There are a spread of Tb–Te bond distances ranging from 3.21–3.40 Å. In the second Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.23 Å. There are a spread of Tb–Te bond distances ranging from 3.04–3.25 Å. In the third Tb3+ site, Tb3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Tb–N bond length is 2.23 Å. There are a spread of Tb–Te bond distances ranging from 3.07–3.33 Å. N3- is bonded to four Tb3+ atoms to form edge-sharing NTb4 tetrahedra. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Tb3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Tb3+ atoms.