DOI: 10.17188/1731779
title: Materials Data on Zn3Sn3Se9NO4 by Materials Project

description: Zn3Sn3NSe9O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se+1.33- atoms to form distorted ZnSe4 trigonal pyramids that share corners with two equivalent SnSe4 tetrahedra and corners with three SnSe4 trigonal pyramids. There are a spread of Zn–Se bond distances ranging from 2.37–3.05 Å. In the second Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to one N3+ and three Se+1.33- atoms. The Zn–N bond length is 1.95 Å. There are a spread of Zn–Se bond distances ranging from 2.46–2.58 Å. In the third Zn2+ site, Zn2+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.90–2.14 Å. There are three inequivalent Sn+3.67+ sites. In the first Sn+3.67+ site, Sn+3.67+ is bonded to four Se+1.33- atoms to form SnSe4 tetrahedra that share corners with two equivalent ZnSe4 trigonal pyramids and corners with two SnSe4 trigonal pyramids. There are a spread of Sn–Se bond distances ranging from 2.53–2.71 Å. In the second Sn+3.67+ site, Sn+3.67+ is bonded to four Se+1.33- atoms to form distorted SnSe4 trigonal pyramids that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one ZnSe4 trigonal pyramid, and a cornercorner with one SnSe4 trigonal pyramid. There are a spread of Sn–Se bond distances ranging from 2.68–3.28 Å. In the third Sn+3.67+ site, Sn+3.67+ is bonded to four Se+1.33- atoms to form distorted SnSe4 trigonal pyramids that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one SnSe4 trigonal pyramid, and corners with two equivalent ZnSe4 trigonal pyramids. There are a spread of Sn–Se bond distances ranging from 2.57–2.81 Å. N3+ is bonded in a 3-coordinate geometry to one Zn2+ and two Se+1.33- atoms. There are one shorter (2.52 Å) and one longer (2.74 Å) N–Se bond lengths. There are nine inequivalent Se+1.33- sites. In the first Se+1.33- site, Se+1.33- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Sn+3.67+ atom. In the second Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to one Zn2+, two Sn+3.67+, and one O2- atom. The Se–O bond length is 1.78 Å. In the third Se+1.33- site, Se+1.33- is bonded in a distorted water-like geometry to one Zn2+ and one Sn+3.67+ atom. In the fourth Se+1.33- site, Se+1.33- is bonded in a distorted see-saw-like geometry to one Zn2+, one Sn+3.67+, one Se+1.33-, and one O2- atom. The Se–Se bond length is 2.50 Å. The Se–O bond length is 3.20 Å. In the fifth Se+1.33- site, Se+1.33- is bonded in a distorted single-bond geometry to two Sn+3.67+ and one O2- atom. The Se–O bond length is 1.75 Å. In the sixth Se+1.33- site, Se+1.33- is bonded in a distorted water-like geometry to one Zn2+ and one Sn+3.67+ atom. In the seventh Se+1.33- site, Se+1.33- is bonded in a 3-coordinate geometry to two Sn+3.67+ and one N3+ atom. In the eighth Se+1.33- site, Se+1.33- is bonded in a distorted L-shaped geometry to one Sn+3.67+, one N3+, and two O2- atoms. There is one shorter (1.70 Å) and one longer (1.74 Å) Se–O bond length. In the ninth Se+1.33- site, Se+1.33- is bonded in a 2-coordinate geometry to one Zn2+, one Sn+3.67+, and one Se+1.33- atom. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and one Se+1.33- atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Zn2+ and one Se+1.33- atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one Se+1.33- atom. In the fourth O2- site, O2- is bonded in a distorted L-shaped geometry to one Zn2+ and two Se+1.33- atoms.