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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PbSO4 by Materials Project

PbSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–3.07 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbSO3 by Materials Project

PbSO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.57–3.10 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbSO3 by Materials Project

PbSO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.94 Å. S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.54 Å) and two longer (1.56 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one S4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one S4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb2SO5 by Materials Project

Pb2(SO4)O crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. 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 2.31–3.17 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.36–3.17 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.49 Å) and three longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three Pb2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3SO6 by Materials Project

Pb3O2(SO4) crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- atoms. Both Pb–O bond lengths are 2.32 Å. In the second Pb2+ site, Pb2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.80 Å. In the third 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 2.39–3.22 Å. S6+ 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3SO6 by Materials Project

Pb3O2(SO4) crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Pb3O2(SO4) sheet oriented in the (0, 0, 1) direction. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–2.94 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.39–2.47 Å. In the third Pb2+ site, Pb2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.57 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb2+ and one S6+ atom. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbSO4 by Materials Project

PbSO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.02 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb2+ and one S6+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to three equivalent Pb2+ and one S6+ atom.

36 MATERIALS SCIENCE↗