DOI: 10.17188/1655330
title: Materials Data on Mg14NbSnO16 by Materials Project

description: Mg14NbSnO16 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are six 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 MgO6 octahedra, corners with two equivalent NbO6 octahedra, corners with two equivalent SnO6 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 2.00–2.20 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.26 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent SnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Mg–O bond distances ranging from 2.11–2.26 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.21 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with two equivalent NbO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.15–2.21 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent MgO6 octahedra, an edgeedge with one NbO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with ten MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are two shorter (2.17 Å) and four longer (2.21 Å) Mg–O bond lengths. Nb2+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 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 (2.20 Å) and four longer (2.26 Å) Nb–O bond lengths. Sn2+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 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 (2.20 Å) and four longer (2.36 Å) Sn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ and one Sn2+ atom to form a mixture of edge and corner-sharing OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O2- site, O2- is bonded to five Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–3°. Both O–Mg bond lengths are 2.21 Å. In the third O2- site, O2- is bonded to five Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are two shorter (2.17 Å) and two longer (2.21 Å) O–Mg bond lengths. In the fourth 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 OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O2- site, O2- is bonded to four Mg2+ and two equivalent Sn2+ atoms to form OMg4Sn2 octahedra that share corners with six OMg4Sn2 octahedra and edges with twelve OMg5Sn octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg4Sn2 octahedra and edges with twelve OMg5Sn octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to four Mg2+ and two equivalent Nb2+ atoms to form OMg4Nb2 octahedra that share corners with six OMg6 octahedra and edges with twelve OMg5Nb octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to five Mg2+ and one Sn2+ atom to form a mixture of edge and corner-sharing OMg5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–5°. Both O–Mg bond lengths are 2.21 Å. In the ninth O2- site, O2- is bonded to five Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–3°. The O–Mg bond length is 2.10 Å. In the tenth O2- site, O2- is bonded to five Mg2+ and one Nb2+ atom to form a mixture of edge and corner-sharing OMg5Nb octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are one shorter (2.10 Å) and two longer (2.17 Å) O–Mg bond lengths.