Materials Data on NbSn6OF15 by Materials Project
NbSn6OF15 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Nb5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Nb–O bond length is 1.80 Å. There are a spread of Nb–F bond distances ranging from 1.98–2.15 Å. There are six inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.09–2.20 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three F1- atoms. There are a spread of Sn–F bond distances ranging from 2.10–2.20 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.17–2.37 Å. In the fourth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.15–2.36 Å. In the fifth Sn2+ site, Sn2+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sn–F bond distances ranging from 2.13–2.42 Å. In the sixth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Sn–O bond length is 2.43 Å. There are a spread of Sn–F bond distances ranging from 2.14–2.27 Å. O2- is bonded in a distorted single-bond geometry to one Nb5+ and one Sn2+ atom. There are fifteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. 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 bent 120 degrees geometry to two Sn2+ atoms. In the sixth F1- site, F1- is bonded in a bent 120 degrees geometry to two Sn2+ atoms. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Sn2+ atoms. In the ninth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the tenth F1- site, F1- is bonded in a single-bond geometry to one Nb5+ atom. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn2+ atoms. In the thirteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn2+ atoms. In the fourteenth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Sn2+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sn2+ atom.