DOI: 10.17188/1287303
title: Materials Data on Cu3As2H2PbO10 by Materials Project

description: Cu3PbAs2H2O10 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.68 Å) and two longer (1.98 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.96–2.23 Å. In the third Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.73–2.70 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.64–2.16 Å. In the fifth Cu2+ site, Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four AsO4 tetrahedra and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.97–2.38 Å. In the sixth Cu2+ site, Cu2+ is bonded in a distorted linear geometry to three O2- atoms. There are two shorter (1.66 Å) and one longer (2.52 Å) Cu–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–3.24 Å. In the second Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–3.03 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.54–2.07 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form distorted AsO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–67°. There are a spread of As–O bond distances ranging from 1.60–2.07 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form distorted AsO4 tetrahedra that share corners with four CuO6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of As–O bond distances ranging from 1.61–2.08 Å. In the fourth As5+ site, As5+ is bonded in a distorted tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.54–2.07 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.37 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.18 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.18 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.40 Å) H–O bond length. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one As5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one Pb2+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+, one Pb2+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one As5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Cu2+, one Pb2+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one As5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Pb2+, and one As5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Pb2+, one As5+, and one H1+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Cu2+ and one H1+ atom.