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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CoTe(PbO3)2 by Materials Project

Pb2CoTeO6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There are four shorter (2.13 Å) and two longer (2.14 Å) Co–O bond lengths. Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.61–3.16 Å. Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 14–18°. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, four equivalent Pb2+, and one Te4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, four equivalent Pb2+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoTe(PbO3)2 by Materials Project

Pb2CoTeO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Co4+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Co–O bond lengths are 2.14 Å. Pb2+ is bonded in a 12-coordinate geometry to nine equivalent O2- atoms. There are a spread of Pb–O bond distances ranging from 2.58–2.93 Å. Te4+ is bonded to six equivalent O2- atoms to form TeO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedral tilt angles are 17°. All Te–O bond lengths are 1.96 Å. O2- is bonded in a 2-coordinate geometry to one Co4+, three equivalent Pb2+, and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoTe(PbO3)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co9Te5(PbO5)6 by Materials Project

Co9Te5(PbO5)6 is Marcasite-derived structured and crystallizes in the hexagonal P6_322 space group. The structure is three-dimensional. there are four inequivalent Co+3.11+ sites. In the first Co+3.11+ site, Co+3.11+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.03 Å) and three longer (2.29 Å) Co–O bond lengths. In the second Co+3.11+ site, Co+3.11+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent TeO6 octahedra, and edges with three CoO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Co–O bond distances ranging from 2.10–2.13 Å. In the third Co+3.11+ site, Co+3.11+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share edges with three equivalent CoO6 octahedra and edges with three equivalent TeO6 octahedra. All Co–O bond lengths are 2.13 Å. In the fourth Co+3.11+ site, Co+3.11+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent TeO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent TeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Co–O bond distances ranging from 2.10–2.12 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–2.76 Å. In the second Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.43 Å) and two longer (2.47 Å) Pb–O bond lengths. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is three shorter (1.95 Å) and three longer (2.03 Å) Te–O bond length. In the second Te4+ site, Te4+ is bonded to six O2- atoms to form TeO6 octahedra that share edges with five CoO6 octahedra. There are a spread of Te–O bond distances ranging from 1.96–1.98 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.11+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co+3.11+, one Pb2+, and one Te4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.11+, one Pb2+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+3.11+, one Pb2+, and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Co+3.11+, two Pb2+, and one Te4+ atom.

36 MATERIALS SCIENCE↗