Materials Data on Sr16V8O31 by Materials Project

Abstract

Sr16V8O31 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first 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 2.62–3.01 Å. In the second 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 2.46–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.71 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.70 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 2.46–2.82 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 2.46–3.05 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 2.46–3.05 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 2.47–2.85 Å. There are four inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. In the second V+3.75+ site, V+3.75+ is bonded to five O2- atoms to form corner-sharing VO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of V–O bond distances ranging from 1.84–1.97 Å. In the third V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–O bond distances ranging from 1.97–2.08 Å. In the fourth V+3.75+ site, V+3.75+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three VO6 octahedra and a cornercorner with one VO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of V–O bond distances ranging from 1.85–2.05 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two V+3.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. In the second O2- site, O2- is bonded to four Sr2+ and two equivalent V+3.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 1–55°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one V+3.75+ atom. In the fourth O2- site, O2- is bonded to five Sr2+ and one V+3.75+ atom to form distorted OSr5V octahedra that share corners with nine OSr4V2 octahedra, edges with four OSr5V octahedra, and faces with three OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the fifth O2- site, O2- is bonded to five Sr2+ and one V+3.75+ atom to form distorted OSr5V octahedra that share corners with nine OSr4V2 octahedra, edges with six OSr5V octahedra, and faces with three OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two V+3.75+ atoms. In the seventh O2- site, O2- is bonded to five Sr2+ and one V+3.75+ atom to form distorted OSr5V octahedra that share corners with ten OSr4V2 octahedra, edges with four OSr5V octahedra, and faces with three OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 8–57°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one V+3.75+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two V+3.75+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one V+3.75+ atom. In the eleventh O2- site, O2- is bonded to four Sr2+ and two V+3.75+ atoms to form distorted OSr4V2 octahedra that share corners with seven OSr5V octahedra and faces with seven OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 47–56°. In the twelfth O2- site, O2- is bonded to four Sr2+ and two equivalent V+3.75+ atoms to form distorted OSr4V2 octahedra that share corners with twelve OSr5V octahedra, edges with two equivalent OSr4V2 octahedra, and faces with six OSr5V octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the thirteenth O2- site, O2- is bonded to five Sr2+ and one V+3.75+ atom to form distorted OSr5V octahedra that share corners with eight OSr4V2 octahedra, edges with six OSr5V octahedra, and faces with two OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two V+3.75+ atoms. In the fifteenth O2- site, O2- is bonded to five Sr2+ and one V+3.75+ atom to form distorted OSr5V octahedra that share corners with ten OSr4V2 octahedra, edges with six OSr5V octahedra, and faces with two OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 1–56°. In the sixteenth O2- site, O2- is bonded to four Sr2+ and two V+3.75+ atoms to form distorted OSr4V2 octahedra that share corners with eleven OSr5V octahedra, an edgeedge with one OSr4V2 octahedra, and faces with five OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 1–58°. In the seventeenth O2- site, O2- is bonded to four Sr2+ and two equivalent V+3.75+ atoms to form distorted OSr4V2 octahedra that share corners with six OSr5V octahedra and faces with six OSr4V2 octahedra. The corner-sharing octahedra tilt angles range from 42–53°.