Materials Data on NbTe2(SeI3)2 by Materials Project

NbTe2(SeI3)2 is gamma plutonium structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two NbTe2(SeI3)2 clusters. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to four Se2- and two I1- atoms. All Nb–Se bond lengths are 2.64 Å. Both Nb–I bond lengths are 2.98 Å. In the second Nb2+ site, Nb2+ is bonded in a distorted hexagonal planar geometry to four Se2- and two I1- atoms. All Nb–Se bond lengths are 2.64 Å. Both Nb–I bond lengths are 2.98 Å. There are four inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.23 Å. In the second Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.80–3.24 Å. In the third Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.81–3.22 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four I1- atoms. There are a spread of Te–I bond distances ranging from 2.79–3.23 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to two Nb2+ atoms. In the second Se2- site, Se2- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the third Se2- site, Se2- is bonded in a 2-coordinate geometry to two Nb2+ atoms. In the fourth Se2- site, Se2- is bonded in a 2-coordinate geometry to two Nb2+ atoms. There are twelve inequivalent I1- sites. In the first I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the second I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the third I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te4+ atoms. In the fifth I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te4+ atoms. In the seventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the eighth I1- site, I1- is bonded in a distorted single-bond geometry to one Te4+ atom. In the ninth I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the tenth I1- site, I1- is bonded in a 1-coordinate geometry to one Nb2+ and two Te4+ atoms. In the eleventh I1- site, I1- is bonded in a single-bond geometry to one Te4+ atom. In the twelfth I1- site, I1- is bonded in a 3-coordinate geometry to one Nb2+ and two Te4+ atoms.