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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg3ZnO4 by Materials Project

Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent ZnO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mg–O bond lengths are 2.11 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. All Mg–O bond lengths are 2.14 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with two equivalent ZnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.16 Å) and two longer (2.17 Å) Zn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Zn2+ atom to form a mixture of corner and edge-sharing OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to four Mg2+ and two equivalent Zn2+ atoms to form OMg4Zn2 octahedra that share corners with six equivalent OMg4Zn2 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3ZnO4 by Materials Project

Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are one shorter (2.13 Å) and five longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.14 Å) Mg–O bond lengths. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four equivalent ZnO6 octahedra, edges with four equivalent ZnO6 octahedra, and edges with eight equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.14 Å) and two longer (2.16 Å) Zn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Zn2+ atom to form a mixture of edge and corner-sharing OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to two equivalent Mg2+ and four equivalent Zn2+ atoms to form OMg2Zn4 octahedra that share corners with six OMg2Zn4 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg2Zn4 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3ZnO4 by Materials Project

Mg3ZnO4 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three equivalent ZnO6 octahedra, edges with three equivalent ZnO6 octahedra, and edges with nine MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are three shorter (2.12 Å) and three longer (2.14 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Mg–O bond lengths are 2.14 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent MgO6 octahedra, edges with six equivalent MgO6 octahedra, and edges with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 2°. All Zn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Mg2+ and three equivalent Zn2+ atoms to form a mixture of corner and edge-sharing OMg3Zn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗