DOI: 10.17188/1297379
title: Materials Data on Mg8V5O16 by Materials Project

description: Mg8V5O16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Mg–O bond distances ranging from 1.97–2.04 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with four VO6 octahedra and edges with eight MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three MgO4 tetrahedra, edges with three MgO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three MgO4 tetrahedra, edges with three MgO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mg–O bond distances ranging from 2.04–2.18 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 four VO6 octahedra, and edges with six MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Mg–O bond distances ranging from 2.09–2.17 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO6 octahedra, edges with two VO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.09–2.35 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six VO6 octahedra, edges with two VO6 octahedra, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.10–2.21 Å. In the eighth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with nine VO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Mg–O bond distances ranging from 1.98–2.03 Å. There are five inequivalent V+3.20+ sites. In the first V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three MgO4 tetrahedra, edges with three VO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of V–O bond distances ranging from 1.97–2.22 Å. In the second V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three MgO4 tetrahedra, edges with three VO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of V–O bond distances ranging from 2.01–2.21 Å. In the third V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six MgO4 tetrahedra, edges with two MgO6 octahedra, and edges with four VO6 octahedra. There are a spread of V–O bond distances ranging from 2.00–2.11 Å. In the fourth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three MgO4 tetrahedra, edges with three VO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of V–O bond distances ranging from 2.00–2.19 Å. In the fifth V+3.20+ site, V+3.20+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three equivalent MgO6 octahedra, corners with three MgO4 tetrahedra, edges with three VO6 octahedra, and edges with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of V–O bond distances ranging from 1.91–2.21 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V+3.20+ atoms. In the second O2- site, O2- is bonded to two Mg2+ and two V+3.20+ atoms to form distorted OMg2V2 trigonal pyramids that share corners with four OMg3V2 square pyramids, a cornercorner with one OMg2V2 tetrahedra, corners with two OMg2V2 trigonal pyramids, an edgeedge with one OMg4V2 octahedra, and an edgeedge with one OMg2V2 trigonal pyramid. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two V+3.20+ atoms. In the fourth O2- site, O2- is bonded to three Mg2+ and two V+3.20+ atoms to form OMg3V2 square pyramids that share corners with five OMg4V square pyramids, corners with two OMg2V2 trigonal pyramids, edges with three OMg4V2 octahedra, and edges with four OMg4V square pyramids. In the fifth O2- site, O2- is bonded to two Mg2+ and two V+3.20+ atoms to form distorted OMg2V2 trigonal pyramids that share corners with four OMg3V2 square pyramids, a cornercorner with one OMg2V2 tetrahedra, corners with two OMg2V2 trigonal pyramids, an edgeedge with one OMg4V2 octahedra, and an edgeedge with one OMg2V2 trigonal pyramid. In the sixth O2- site, O2- is bonded to four Mg2+ and one V+3.20+ atom to form OMg4V square pyramids that share corners with five OMg4V square pyramids, a cornercorner with one OMg2V2 tetrahedra, corners with two equivalent OMg2V2 trigonal pyramids, edges with three OMg4V2 octahedra, and edges with four OMg3V2 square pyramids. In the seventh O2- site, O2- is bonded to four Mg2+ and one V+3.20+ atom to form OMg4V square pyramids that share corners with five OMg4V square pyramids, corners with two equivalent OMg2V2 tetrahedra, a cornercorner with one OMg2V2 trigonal pyramid, edges with three OMg4V2 octahedra, and edges with four OMg3V2 square pyramids. In the eighth O2- site, O2- is bonded to four Mg2+ and two V+3.20+ atoms to form OMg4V2 octahedra that share corners with three equivalent OMg4V2 octahedra, edges with nine OMg3V2 square pyramids, and edges with two OMg2V2 trigonal pyramids. The corner-sharing octahedra tilt angles range from 2–4°. In the ninth O2- site, O2- is bonded to four Mg2+ and two V+3.20+ atoms to form OMg4V2 octahedra that share corners with three equivalent OMg4V2 octahedra, edges with nine OMg3V2 square pyramids, an edgeedge with one OMg2V2 tetrahedra, and an edgeedge with one OMg2V2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 2–4°. In the tenth O2- site, O2- is bonded to four Mg2+ and one V+3.20+ atom to form OMg4V square pyramids that share corners with five OMg3V2 square pyramids, corners with three OMg2V2 trigonal pyramids, edges with three OMg4V2 octahedra, and edges with four OMg3V2 square pyramids. In the eleventh O2- site, O2- is bonded to two Mg2+ and two V+3.20+ atoms to form distorted OMg2V2 trigonal pyramids that share corners with four OMg4V square pyramids, a cornercorner with one OMg2V2 tetrahedra, corners with two OMg2V2 trigonal pyramids, an edgeedge with one OMg4V2 octahedra, and an edgeedge with one OMg2V2 tetrahedra. In the twelfth O2- site, O2- is bonded to four Mg2+ and one V+3.20+ atom to form OMg4V square pyramids that share corners with five OMg3V2 square pyramids, corners with three OMg2V2 trigonal pyramids, edges with three OMg4V2 octahedra, and edges with four OMg3V2 square pyramids. In the thirteenth O2- site, O2- is bonded to three Mg2+ and two V+3.20+ atoms to form OMg3V2 square pyramids that share corners with five OMg3V2 square pyramids, a cornercorner with one OMg2V2 tetrahedra, a cornercorner with one OMg2V2 trigonal pyramid, edges with three OMg4V2 octahedra, and edges with four OMg4V square pyramids. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two V+3.20+ atoms. In the fifteenth O2- site, O2- is bonded to two Mg2+ and two V+3.20+ atoms to form distorted OMg2V2 tetrahedra that share corners with four OMg4V square pyramids, corners with three OMg2V2 trigonal pyramids, an edgeedge with one OMg4V2 octahedra, and an edgeedge with one OMg2V2 trigonal pyramid. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three V+3.20+ atoms.