Materials Data on Sr8V6O19 by Materials Project

Sr8V6O19 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with six VO6 octahedra, and faces with two equivalent VO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.77–2.84 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with six VO6 octahedra, and faces with two equivalent VO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.78–2.84 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.79 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.80 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.80 Å. In the seventh Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.81 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.45–2.80 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra and corners with four equivalent VO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There is five shorter (1.98 Å) and one longer (1.99 Å) V–O bond length. In the second V+3.67+ site, V+3.67+ is bonded to five O2- atoms to form corner-sharing VO5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There is one shorter (1.96 Å) and four longer (1.99 Å) V–O bond length. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra, a cornercorner with one VO5 square pyramid, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of V–O bond distances ranging from 1.89–2.00 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five VO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–O bond distances ranging from 1.94–2.10 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with five VO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There is one shorter (1.91 Å) and four longer (1.95 Å) V–O bond length. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four equivalent VO5 square pyramids, and faces with four SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of V–O bond distances ranging from 1.87–2.01 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one V+3.67+ atom to form distorted OSr5V octahedra that share corners with twelve OSr4V2 octahedra, edges with eight OSr5V octahedra, and faces with four equivalent OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 6–57°. In the second O2- site, O2- is bonded to five Sr2+ and one V+3.67+ atom to form distorted OSr5V octahedra that share corners with twelve OSr4V2 octahedra, edges with eight OSr5V octahedra, and faces with four equivalent OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 12–55°. In the third O2- site, O2- is bonded to five Sr2+ and one V+3.67+ atom to form distorted OSr5V octahedra that share corners with eight OSr4V2 octahedra and edges with eight OSr5V octahedra. The corner-sharing octahedra tilt angles range from 8–46°. In the fourth O2- site, O2- is bonded to five Sr2+ and one V+3.67+ atom to form distorted OSr5V octahedra that share corners with eight OSr4V2 octahedra and edges with eight OSr5V octahedra. The corner-sharing octahedra tilt angles range from 10–46°. In the fifth O2- site, O2- is bonded to four Sr2+ and two V+3.67+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 5–57°. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two V+3.67+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two V+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two V+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two V+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two V+3.67+ atoms.