Materials Data on Nb7S2I19 by Materials Project
NbI5(Nb3SI7)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four niobium iodide (nbi5) molecules and two Nb3SI7 sheets oriented in the (0, 0, 1) direction. In each Nb3SI7 sheet, there are six inequivalent Nb+3.29+ sites. In the first Nb+3.29+ site, Nb+3.29+ is bonded to one S2- and five I1- atoms to form a mixture of edge and face-sharing NbSI5 octahedra. The Nb–S bond length is 2.44 Å. There are a spread of Nb–I bond distances ranging from 2.84–2.98 Å. In the second Nb+3.29+ site, Nb+3.29+ is bonded to one S2- and five I1- atoms to form a mixture of edge and face-sharing NbSI5 octahedra. The Nb–S bond length is 2.44 Å. There are a spread of Nb–I bond distances ranging from 2.83–2.99 Å. In the third Nb+3.29+ site, Nb+3.29+ is bonded to one S2- and five I1- atoms to form a mixture of edge and face-sharing NbSI5 octahedra. The Nb–S bond length is 2.44 Å. There are a spread of Nb–I bond distances ranging from 2.84–2.97 Å. In the fourth Nb+3.29+ site, Nb+3.29+ is bonded to one S2- and five I1- atoms to form a mixture of edge and face-sharing NbSI5 octahedra. The Nb–S bond length is 2.44 Å. There are a spread of Nb–I bond distances ranging from 2.83–2.99 Å. In the fifth Nb+3.29+ site, Nb+3.29+ is bonded to one S2- and five I1- atoms to form a mixture of edge and face-sharing NbSI5 octahedra. The Nb–S bond length is 2.44 Å. There are a spread of Nb–I bond distances ranging from 2.84–2.98 Å. In the sixth Nb+3.29+ site, Nb+3.29+ is bonded to one S2- and five I1- atoms to form a mixture of edge and face-sharing NbSI5 octahedra. The Nb–S bond length is 2.44 Å. There are a spread of Nb–I bond distances ranging from 2.84–2.96 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.29+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Nb+3.29+ atoms. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in an L-shaped geometry to two Nb+3.29+ atoms. In the second I1- site, I1- is bonded in a water-like geometry to two Nb+3.29+ atoms. In the third I1- site, I1- is bonded in a water-like geometry to two Nb+3.29+ atoms. In the fourth I1- site, I1- is bonded in a water-like geometry to two Nb+3.29+ atoms. In the fifth I1- site, I1- is bonded in a water-like geometry to two Nb+3.29+ atoms. In the sixth I1- site, I1- is bonded in a 12-coordinate geometry to three Nb+3.29+ atoms. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Nb+3.29+ atoms. In the eighth I1- site, I1- is bonded in a 2-coordinate geometry to two Nb+3.29+ atoms. In the ninth I1- site, I1- is bonded in a 2-coordinate geometry to two Nb+3.29+ atoms. In the tenth I1- site, I1- is bonded in a 4-coordinate geometry to two Nb+3.29+ atoms. In the eleventh I1- site, I1- is bonded in a 2-coordinate geometry to two Nb+3.29+ atoms. In the twelfth I1- site, I1- is bonded in a 12-coordinate geometry to three Nb+3.29+ atoms. In the thirteenth I1- site, I1- is bonded in a water-like geometry to two Nb+3.29+ atoms. In the fourteenth I1- site, I1- is bonded in a 2-coordinate geometry to two Nb+3.29+ atoms.