DOI: 10.17188/1652460
title: Materials Data on LaHfMg14O16 by Materials Project

description: Mg14LaHfO16 is alpha Po-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are six 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 LaO6 octahedra, corners with two equivalent HfO6 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 2.06–2.21 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 LaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.06–2.38 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 LaO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.06–2.38 Å. In the fourth 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 0–4°. There are a spread of Mg–O bond distances ranging from 2.18–2.27 Å. In the fifth 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 0–4°. There are a spread of Mg–O bond distances ranging from 2.18–2.27 Å. In the sixth 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 LaO6 octahedra, an edgeedge with one HfO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Mg–O bond distances ranging from 2.16–2.29 Å. La is bonded to six O atoms to form LaO6 octahedra that share corners with two equivalent LaO6 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 (2.21 Å) and four longer (2.39 Å) La–O bond lengths. 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 (2.21 Å) and four longer (2.31 Å) Hf–O bond lengths. There are ten inequivalent O sites. In the first O site, O is bonded to five Mg and one La atom to form a mixture of corner and edge-sharing OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. 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 0–2°. Both O–Mg bond lengths are 2.21 Å. In the third 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 0–2°. There are two shorter (2.16 Å) and two longer (2.21 Å) O–Mg bond lengths. In the fourth 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 OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the fifth O site, O is bonded to four Mg and two equivalent La atoms to form OLa2Mg4 octahedra that share corners with six OLa2Mg4 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OLa2Mg4 octahedra and edges with twelve OLaMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O site, O is bonded to four 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 eighth O site, O is bonded to five Mg and one La atom to form a mixture of corner and edge-sharing OLaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. Both O–Mg bond lengths are 2.29 Å. In the ninth 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 0–2°. The O–Mg bond length is 2.14 Å. In the tenth 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 0–2°. There are one shorter (2.14 Å) and two longer (2.16 Å) O–Mg bond lengths.