DOI: 10.17188/1286589
title: Materials Data on CuH5Pb4SO11 by Materials Project

description: CuPb4H5SO11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one CuPb4H5SO11 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–1.88 Å. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four O2- atoms. There is three shorter (1.86 Å) and one longer (1.87 Å) Cu–O bond length. There are eight inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.19–2.86 Å. In the second Pb4+ site, Pb4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.44 Å. In the third Pb4+ site, Pb4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.32–2.87 Å. In the fourth Pb4+ site, Pb4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.55 Å. In the fifth Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.84 Å. In the sixth Pb4+ site, Pb4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–2.72 Å. In the seventh Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.81 Å. In the eighth Pb4+ site, Pb4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.82 Å. There are ten inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the second S2- site, S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb4+ atoms to form edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb4+ atoms to form edge-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, one Pb4+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, one Pb4+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Cu3+, two Pb4+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to two Pb4+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one S2- atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one Pb4+ and one S2- atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb4+ and one S2- atom. In the twenty-first O2- site, O2- is bonded to four Pb4+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to four Pb4+ atoms to form distorted edge-sharing OPb4 tetrahedra.