Materials Data on As4Pb8Cl6O11 by Materials Project

Abstract

Pb8OCl6(As2O5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.70 Å. There are a spread of Pb–Cl bond distances ranging from 3.12–3.33 Å. In the second Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.40–2.62 Å. There are a spread of Pb–Cl bond distances ranging from 3.18–3.49 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to two O2- and three Cl1- atoms. Both Pb–O bond lengths are 2.29 Å. There are a spread of Pb–Cl bond distances ranging from 2.77–3.65 Å. In the fourth Pb2+ site, Pb2+ is bonded in a distorted pentagonal pyramidal geometry to two O2- and four Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.52 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.63–3.41 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.40–2.88 Å. The Pb–Cl bond length is 2.77 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Pb–O bond distances ranging from 2.20–2.88 Å. The Pb–Cl bond length is 2.93 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 1-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.13–2.68 Å. There are one shorter (3.15 Å) and one longer (3.18 Å) Pb–Cl bond lengths. In the eighth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two O2- and three Cl1- atoms. There are one shorter (2.26 Å) and one longer (2.31 Å) Pb–O bond lengths. There are a spread of Pb–Cl bond distances ranging from 2.75–3.53 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.82 Å) As–O bond length. In the second As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.80 Å) and two longer (1.84 Å) As–O bond length. In the fourth As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.83 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Pb2+ and one As3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two As3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pb2+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Pb2+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one As3+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pb2+ and two As3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and one As3+ atom. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pb2+ atoms.