Materials Data on Y3Te3N by Materials Project

Abstract

Y3NTe3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ 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 (2.29 Å) Y–N bond lengths. There are a spread of Y–Te bond distances ranging from 3.20–3.41 Å. In the second Y3+ site, Y3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Y–N bond length is 2.22 Å. There are a spread of Y–Te bond distances ranging from 3.04–3.22 Å. In the third Y3+ site, Y3+ is bonded in a distorted single-bond geometry to one N3- and five Te2- atoms. The Y–N bond length is 2.22 Å. There are a spread of Y–Te bond distances ranging from 3.06–3.29 Å. N3- is bonded to four Y3+ atoms to form edge-sharing NY4 tetrahedra. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to four Y3+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five Y3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to five Y3+ atoms.