Materials Data on V10O9 by Materials Project

Abstract

V10O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent V sites. In the first V site, V is bonded to six O atoms to form VO6 octahedra that share corners with three VO6 octahedra, corners with three VO5 square pyramids, edges with four VO6 octahedra, and edges with eight VO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of V–O bond distances ranging from 2.19–2.21 Å. In the second V site, V is bonded to six O atoms to form VO6 octahedra that share corners with three VO6 octahedra, corners with three VO5 square pyramids, edges with four VO6 octahedra, and edges with eight VO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of V–O bond distances ranging from 2.18–2.23 Å. In the third V site, V is bonded to five O atoms to form VO5 square pyramids that share corners with three VO6 octahedra, corners with six VO5 square pyramids, edges with four VO6 octahedra, and edges with four VO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (2.18 Å) and three longer (2.21 Å) V–O bond lengths. In the fourth V site, V is bonded to five O atoms to form VO5 square pyramids that share corners with three VO6 octahedra, corners with six VO5 square pyramids, edges with four VO6 octahedra, and edges with four VO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.19–2.22 Å. In the fifth V site, V is bonded to five O atoms to form VO5 square pyramids that share corners with two equivalent VO6 octahedra, corners with seven VO5 square pyramids, edges with six VO6 octahedra, and edges with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of V–O bond distances ranging from 2.18–2.23 Å. In the sixth V site, V is bonded to five O atoms to form VO5 square pyramids that share corners with two equivalent VO6 octahedra, corners with seven VO5 square pyramids, edges with six VO6 octahedra, and edges with two VO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of V–O bond distances ranging from 2.19–2.23 Å. In the seventh V site, V is bonded to five O atoms to form VO5 square pyramids that share corners with two VO6 octahedra, corners with seven VO5 square pyramids, edges with five VO6 octahedra, and edges with three VO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of V–O bond distances ranging from 2.17–2.26 Å. In the eighth V site, V is bonded to five O atoms to form VO5 square pyramids that share corners with two VO6 octahedra, corners with seven VO5 square pyramids, edges with five VO6 octahedra, and edges with three VO5 square pyramids. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of V–O bond distances ranging from 2.17–2.23 Å. In the ninth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four VO5 square pyramids, edges with five VO6 octahedra, and edges with seven VO5 square pyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of V–O bond distances ranging from 2.18–2.21 Å. In the tenth V site, V is bonded to six O atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four VO5 square pyramids, edges with five VO6 octahedra, and edges with seven VO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of V–O bond distances ranging from 2.19–2.21 Å. There are nine inequivalent O sites. In the first O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the second O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the third O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fourth O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the seventh O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O site, O is bonded to six V atoms to form a mixture of edge and corner-sharing OV6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°.