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DOE OSTI2020

Materials Data on MoPbSeO6 by Materials Project

PbMoSeO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Mo–O bond distances ranging from 1.74–2.30 Å. In the second Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–45°. There are a spread of Mo–O bond distances ranging from 1.74–2.27 Å. There are two inequivalent Pb2+ sites. In the first 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 2.42–3.07 Å. In the second 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 2.54–2.74 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.73 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. All Se–O bond lengths are 1.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and one Se4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Mo6+ and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+, two equivalent Pb2+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Pb2+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Pb2+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+, one Pb2+, and one Se4+ atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Mo2PbSe2O11 by Materials Project

Mo2PbSe2O11 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Mo2PbSe2O11 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.40 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.60–2.79 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.70–1.78 Å. In the second Se4+ site, Se4+ 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 eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+, one Pb2+, and one Se4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Se4+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+, one Pb2+, and one Se4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mo6+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Pb2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗