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DOE OSTI2020

Materials Data on Pb(SeO3)2 by Materials Project

Pb(SeO3)2 crystallizes in the orthorhombic Pbcn space group. The structure is one-dimensional and consists of two Pb(SeO3)2 ribbons oriented in the (1, 0, 0) direction. Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.38 Å. Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.84 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pb2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Se5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb(SeO3)2 by Materials Project

Pb(SeO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pb2+ is bonded in an octahedral geometry to six O2- atoms. There are two shorter (2.20 Å) and four longer (2.22 Å) Pb–O bond lengths. Se5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.75 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one Se5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Pb2+ and one Se5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pb2+ and one Se5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3Se2(IO3)2 by Materials Project

Pb3(SeO3)2I2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a 6-coordinate geometry to six O2- and two equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.61–2.84 Å. Both Pb–I bond lengths are 3.40 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 5-coordinate geometry to five O2- and three equivalent I1- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.82 Å. There are a spread of Pb–I bond distances ranging from 3.28–3.59 Å. Se2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.71–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Pb+3.33+, one Se2+, and two equivalent I1- atoms. There are one shorter (3.42 Å) and one longer (3.77 Å) O–I bond lengths. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.33+ and one Se2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb+3.33+ and one Se2+ atom. I1- is bonded in a 6-coordinate geometry to four Pb+3.33+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb3Se2(BrO3)2 by Materials Project

Pb3(SeO3)2Br2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of eight hydrobromic acid molecules and two Pb3(SeO3)2 sheets oriented in the (0, 0, 1) direction. In each Pb3(SeO3)2 sheet, there are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.79 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 2.53–2.74 Å. Se2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one Se2- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one Se2- atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pb2+ and one Se2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2PbSe2(ClO3)2 by Materials Project

PbCu2(SeO3)2Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.94 Å) and two longer (2.03 Å) Cu–O bond length. In the second Cu2+ site, Cu2+ is bonded in a distorted octahedral geometry to four O2- and two equivalent Cl1- atoms. There are two shorter (1.93 Å) and two longer (2.67 Å) Cu–O bond lengths. Both Cu–Cl bond lengths are 2.35 Å. Pb2+ is bonded in a 8-coordinate geometry to four O2- and four equivalent Cl1- atoms. There are two shorter (2.48 Å) and two longer (2.60 Å) Pb–O bond lengths. There are two shorter (3.09 Å) and two longer (3.19 Å) Pb–Cl bond lengths. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.72 Å) and two longer (1.76 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb2+, and one Se4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb2+, and one Se4+ atom. Cl1- is bonded in a distorted single-bond geometry to one Cu2+ and two equivalent Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Pb(SeO3)3 by Materials Project

PbCu2(SeO3)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.32 Å. In the second Cu2+ site, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.96–2.50 Å. In the third Cu2+ site, Cu2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.77 Å. In the fourth Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–1.99 Å. There are two inequivalent Pb4+ sites. In the first Pb4+ site, Pb4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.88 Å. In the second 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 2.44–2.64 Å. There are six inequivalent Se+3.33+ sites. In the first Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the second Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the third Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.77 Å. In the fourth Se+3.33+ site, Se+3.33+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.75 Å) Se–O bond length. In the fifth Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.72–1.78 Å. In the sixth Se+3.33+ site, Se+3.33+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.73–1.77 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cu2+ and one Se+3.33+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se+3.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to two Cu2+ and one Se+3.33+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se+3.33+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se+3.33+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Cu2+ and one Se+3.33+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb4+ and one Se+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb4+ and one Se+3.33+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Pb4+, and one Se+3.33+ atom. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one Se+3.33+ atom.

36 MATERIALS SCIENCE↗