DOI: 10.17188/1704336
title: Materials Data on Mg30ZnCO32 by Materials Project

description: Mg30ZnCO32 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent ZnO6 octahedra, corners with four 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 (2.13 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 CO6 octahedra, corners with four 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 (2.13 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six 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 2.13 Å. In the fourth Mg2+ site, Mg2+ is bonded to six 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 2.13 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one ZnO6 octahedra, an edgeedge with one CO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.11–2.14 Å. In the sixth Mg2+ site, Mg2+ is bonded to six 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 2.13 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one ZnO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mg–O bond lengths are 2.13 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one CO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.12–2.14 Å. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent CO6 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 (2.14 Å) and four longer (2.15 Å) Zn–O bond lengths. C2+ is bonded to six O2- atoms to form CO6 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 (2.12 Å) and four longer (2.14 Å) C–O bond lengths. There are twelve 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 octahedra tilt angles range from 0–2°. In the second O2- site, O2- is bonded to five Mg2+ and one C2+ atom to form OMg5C octahedra that share corners with six OMg5Zn octahedra and edges with twelve OMg5C octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the third 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 fourth 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 fifth O2- site, O2- is bonded to five Mg2+ and one C2+ atom to form OMg5C octahedra that share corners with six OMg5Zn octahedra and edges with twelve OMg5C octahedra. The corner-sharing octahedra tilt angles range from 0–2°. All O–Mg bond lengths are 2.12 Å. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded to four equivalent Mg2+, one Zn2+, and one C2+ atom to form OMg4ZnC octahedra that share corners with six OMg4ZnC octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to four equivalent Mg2+, one Zn2+, and one C2+ atom to form OMg4ZnC octahedra that share corners with six OMg4ZnC octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.11 Å. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4ZnC octahedra and edges with twelve OMg5Zn octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of corner and edge-sharing OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. All O–Mg bond lengths are 2.13 Å. In the twelfth 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 octahedra tilt angles range from 0–2°. There are two shorter (2.13 Å) and two longer (2.14 Å) O–Mg bond lengths.