Materials Data on Sb5IO7 by Materials Project

Abstract

Sb5O7I crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.10 Å. In the second 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 2.02–2.46 Å. In the third Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.03 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 1.95–2.42 Å. The Sb–I bond length is 3.28 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted water-like geometry to two O2- and one I1- atom. There is one shorter (1.95 Å) and one longer (1.97 Å) Sb–O bond length. The Sb–I bond length is 2.92 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.02 Å. In the eighth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.13 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one I1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. The Sb–I bond length is 3.49 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two 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 bent 120 degrees geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted water-like geometry to two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a water-like geometry to two Sb3+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the second I1- site, I1- is bonded in a distorted single-bond geometry to one Sb3+ atom.