DOE OSTI2020
Sb4O5F2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of one Sb4O5F2 ribbon oriented in the (0, 1, 0) direction. there are eight inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.09–2.67 Å. The Sb–F bond length is 2.63 Å. In the second Sb3+ site, Sb3+ is bonded to four O2- and one F1- atom to form distorted corner-sharing SbO4F square pyramids. There are a spread of Sb–O bond distances ranging from 2.04–2.70 Å. The Sb–F bond length is 2.10 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 1.97–2.31 Å. The Sb–F bond length is 2.08 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.32 Å. In the fifth Sb3+ site, Sb3+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.07–2.27 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.98 Å) and one longer (2.03 Å) Sb–O bond lengths. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to four O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.04–2.66 Å. The Sb–F bond length is 2.09 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to two O2- and one F1- atom. There are one shorter (2.00 Å) and one longer (2.01 Å) Sb–O bond lengths. The Sb–F bond length is 2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom.