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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mn2CdO4 by Materials Project

CdMn2O4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mn3+ is bonded to six equivalent O2- atoms to form distorted MnO6 octahedra that share corners with six equivalent CdO4 tetrahedra and edges with six equivalent MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.34 Å) Mn–O bond lengths. Cd2+ is bonded to four equivalent O2- atoms to form CdO4 tetrahedra that share corners with twelve equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–63°. All Cd–O bond lengths are 2.19 Å. O2- is bonded to three equivalent Mn3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing OMn3Cd tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3Cd2O8 by Materials Project

Cd2Mn3O8 is Marcasite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There is four shorter (1.94 Å) and two longer (1.96 Å) Mn–O bond length. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form edge-sharing MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.24–2.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn4+ and one Cd2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Mn4+ and one Cd2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Mn4+ and two equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCdO3 by Materials Project

MnCdO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with eight equivalent CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Mn–O bond lengths are 1.91 Å. Cd2+ is bonded to twelve equivalent O2- atoms to form CdO12 cuboctahedra that share corners with twelve equivalent CdO12 cuboctahedra, faces with six equivalent CdO12 cuboctahedra, and faces with eight equivalent MnO6 octahedra. All Cd–O bond lengths are 2.70 Å. O2- is bonded in a distorted linear geometry to two equivalent Mn4+ and four equivalent Cd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCd9O10 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 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 Mn7CdO12 by Materials Project

Mn7CdO12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. there are two inequivalent Mn+3.14+ sites. In the first Mn+3.14+ site, Mn+3.14+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Mn–O bond lengths are 1.96 Å. In the second Mn+3.14+ site, Mn+3.14+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent CdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. All Mn–O bond lengths are 2.00 Å. Cd2+ is bonded to twelve equivalent O2- atoms to form CdO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Cd–O bond lengths are 2.68 Å. O2- is bonded in a 3-coordinate geometry to three Mn+3.14+ and one Cd2+ atom.

36 MATERIALS SCIENCE↗