Materials Data on MgZn4O5 by Materials Project

Abstract

MgZn4O5 is Chalcopyrite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.01 Å) Mg–O bond lengths. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with six equivalent MgO4 tetrahedra and corners with six ZnO4 tetrahedra. There are three shorter (1.99 Å) and one longer (2.01 Å) Mg–O bond lengths. There are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MgO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are one shorter (2.00 Å) and three longer (2.01 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four equivalent O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the third Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent MgO4 tetrahedra and corners with nine ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the fourth Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with six MgO4 tetrahedra and corners with six equivalent ZnO4 tetrahedra. All Zn–O bond lengths are 2.01 Å. In the fifth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. In the sixth Zn2+ site, Zn2+ is bonded to four O2- atoms to form corner-sharing ZnO4 tetrahedra. There are three shorter (2.00 Å) and one longer (2.01 Å) Zn–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the third O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. The O–Zn bond length is 2.01 Å. In the fourth O2- site, O2- is bonded to three equivalent Mg2+ and one Zn2+ atom to form corner-sharing OMg3Zn tetrahedra. In the fifth O2- site, O2- is bonded to three equivalent Mg2+ and one Zn2+ atom to form corner-sharing OMg3Zn tetrahedra. In the sixth O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the seventh O2- site, O2- is bonded to one Mg2+ and three equivalent Zn2+ atoms to form corner-sharing OMgZn3 tetrahedra. In the eighth O2- site, O2- is bonded to one Mg2+ and three equivalent Zn2+ atoms to form corner-sharing OMgZn3 tetrahedra.