Materials Data on Nb2SeF14 by Materials Project
Nb2SeF14 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Nb2SeF14 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Nb–F bond distances ranging from 1.87–2.14 Å. In the second Nb5+ site, Nb5+ is bonded to six F1- atoms to form corner-sharing NbF6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are a spread of Nb–F bond distances ranging from 1.87–2.07 Å. Se4+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Se–F bond distances ranging from 1.73–2.44 Å. There are fourteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the sixth F1- site, F1- is bonded in a linear geometry to two Nb5+ atoms. In the seventh F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and one Se4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the ninth F1- site, F1- is bonded in a distorted linear geometry to one Nb5+ and one Se4+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Se4+ atom. In the eleventh F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the twelfth F1- site, F1- is bonded in a 1-coordinate geometry to one Nb5+ and one Se4+ atom. In the thirteenth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the fourteenth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom.