Materials Data on As3Pb5ClO12 by Materials Project

Abstract

Pb5(AsO4)3Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.24 Å. There are one shorter (3.18 Å) and one longer (3.27 Å) Pb–Cl bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.12 Å. In the third Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.23 Å. There are one shorter (3.18 Å) and one longer (3.29 Å) Pb–Cl bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to six O2- and two equivalent Cl1- atoms. There are a spread of Pb–O bond distances ranging from 2.41–3.21 Å. There are one shorter (3.17 Å) and one longer (3.25 Å) Pb–Cl bond lengths. In the fifth Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.51–3.02 Å. There are three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the second As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. In the third As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one As5+, and one Cl1- atom. The O–Cl bond length is 3.28 Å. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+, one As5+, and one Cl1- atom. The O–Cl bond length is 3.30 Å. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+, one As5+, and one Cl1- atom. The O–Cl bond length is 3.34 Å. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. Cl1- is bonded in a 6-coordinate geometry to six Pb2+ and three O2- atoms.