DOI: 10.17188/1653694
title: Materials Data on HfMg14NiO16 by Materials Project

description: Mg14HfNiO16 is Caswellsilverite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent HfO6 octahedra, corners with two equivalent NiO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent NiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mg–O bond distances ranging from 2.12–2.22 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Mg–O bond distances ranging from 2.06–2.28 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one HfO6 octahedra, an edgeedge with one NiO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Mg–O bond distances ranging from 2.08–2.28 Å. Hf is bonded to six O atoms to form HfO6 octahedra that share corners with two equivalent HfO6 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 (2.13 Å) and four longer (2.14 Å) Hf–O bond lengths. Ni is bonded to six O atoms to form NiO6 octahedra that share corners with two equivalent NiO6 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 (2.13 Å) and four longer (2.32 Å) Ni–O bond lengths. There are seven inequivalent O sites. In the first O site, O is bonded to five Mg and one Ni atom to form a mixture of corner and edge-sharing OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the second O site, O is bonded to five Mg and one Hf atom to form a mixture of corner and edge-sharing OHfMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the third O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six equivalent OMg6 octahedra and edges with twelve OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the fourth O site, O is bonded to four equivalent Mg and two equivalent Ni atoms to form OMg4Ni2 octahedra that share corners with six OMg4Ni2 octahedra and edges with twelve OMg5Ni octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg4Ni2 octahedra and edges with twelve OMg5Ni octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to four equivalent Mg and two equivalent Hf atoms to form OHf2Mg4 octahedra that share corners with six OMg6 octahedra and edges with twelve OHfMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to five Mg and one Ni atom to form a mixture of corner and edge-sharing OMg5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are two shorter (2.08 Å) and two longer (2.14 Å) O–Mg bond lengths.