DOE OSTI2020
Sb8O11Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Sb3+ sites. In the first 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 1.99–2.60 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.28 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.37 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.29 Å. In the fifth 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 2.04–2.30 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.97 Å) and two longer (2.01 Å) Sb–O bond length. In the seventh Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.59 Å. The Sb–Br bond length is 3.26 Å. In the eighth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.28 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.09 Å. The Sb–Br bond length is 3.05 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.39 Å. The Sb–Br bond length is 3.22 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. The Sb–Br bond length is 3.35 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.64 Å. In the thirteenth 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 2.03–2.51 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. The Sb–Br bond length is 3.15 Å. In the fifteenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. The Sb–Br bond length is 3.25 Å. In the sixteenth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.29 Å. The Sb–Br bond length is 3.33 Å. There are twenty-two 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 bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ and one Br1- atom. The O–Br bond length is 3.68 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one Br1- atom. The O–Br bond length is 3.57 Å. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ and one Br1- atom. The O–Br bond length is 3.36 Å. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 8-coordinate geometry to two Sb3+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to three Sb3+ and three O2- atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb3+ atom.