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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnCd4O5 by Materials Project

MnCd4O5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mn2+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent CdO6 octahedra, edges with six equivalent MnO6 octahedra, and edges with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 5°. All Mn–O bond lengths are 2.27 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CdO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine CdO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are three shorter (2.37 Å) and three longer (2.41 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.39 Å) and three longer (2.40 Å) Cd–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Mn2+ and three equivalent Cd2+ atoms to form a mixture of corner and edge-sharing OMn3Cd3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to six equivalent Cd2+ atoms to form a mixture of corner and edge-sharing OCd6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Cd2+ atoms to form a mixture of corner and edge-sharing OCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCd4O5 by Materials Project

MnCd4O5 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six CdO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten CdO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mn–O bond distances ranging from 2.29–2.31 Å. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six CdO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with eight CdO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. All Cd–O bond lengths are 2.37 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three CdO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine CdO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Cd–O bond distances ranging from 2.37–2.43 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with two equivalent CdO6 octahedra, corners with four equivalent MnO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten CdO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are two shorter (2.36 Å) and four longer (2.44 Å) Cd–O bond lengths. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CdO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cd–O bond distances ranging from 2.35–2.44 Å. In the fifth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six CdO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with ten CdO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Cd–O bond distances ranging from 2.36–2.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mn2+ and five Cd2+ atoms to form OMnCd5 octahedra that share corners with six OCd6 octahedra and edges with twelve OMnCd5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to two equivalent Mn2+ and four Cd2+ atoms to form a mixture of edge and corner-sharing OMn2Cd4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O2- site, O2- is bonded to two equivalent Mn2+ and four Cd2+ atoms to form OMn2Cd4 octahedra that share corners with six OCd6 octahedra and edges with twelve OMnCd5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to six Cd2+ atoms to form a mixture of edge and corner-sharing OCd6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to one Mn2+ and five Cd2+ atoms to form OMnCd5 octahedra that share corners with six OCd6 octahedra and edges with twelve OMnCd5 octahedra. The corner-sharing octahedra tilt angles range from 1–3°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCd4O5 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↗