Materials Data on NbSe2SN2ClF6 by Materials Project
NbN2Se2SClF6 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one NbN2Se2SClF6 sheet oriented in the (1, 0, 0) direction. Nb5+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Nb–F bond distances ranging from 1.91–1.99 Å. There are two inequivalent N4+ sites. In the first N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.78 Å. The N–S bond length is 1.59 Å. In the second N4+ site, N4+ is bonded in a bent 120 degrees geometry to one Se2- and one S2- atom. The N–Se bond length is 1.79 Å. The N–S bond length is 1.56 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+, one Se2-, and two F1- atoms. The Se–Se bond length is 2.44 Å. There are one shorter (2.78 Å) and one longer (2.91 Å) Se–F bond lengths. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to one N4+, one Se2-, one Cl1-, and three F1- atoms. The Se–Cl bond length is 2.27 Å. There are a spread of Se–F bond distances ranging from 2.80–3.00 Å. S2- is bonded in a distorted bent 120 degrees geometry to two N4+ atoms. Cl1- is bonded in a distorted single-bond geometry to one Se2- atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ and one Se2- atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and one Se2- atom. In the third F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and one Se2- atom. In the fourth F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and two Se2- atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.