Materials Data on Sr16Cu8O23 by Materials Project

Abstract

Sr16Cu8O23 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 to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, edges with two equivalent SrO6 octahedra, edges with five SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 4–5°. There are a spread of Sr–O bond distances ranging from 2.51–2.79 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, edges with three SrO6 octahedra, edges with four SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Sr–O bond distances ranging from 2.55–2.79 Å. In the third Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, edges with two equivalent SrO6 octahedra, edges with five SrO7 pentagonal bipyramids, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 83°. There are a spread of Sr–O bond distances ranging from 2.46–2.65 Å. In the fourth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, an edgeedge with one SrO6 octahedra, edges with six SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. In the fifth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, edges with seven SrO7 pentagonal bipyramids, a faceface with one SrO6 octahedra, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sr–O bond distances ranging from 2.51–2.69 Å. In the sixth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share corners with two equivalent SrO6 octahedra, corners with four SrO7 pentagonal bipyramids, an edgeedge with one SrO6 octahedra, edges with six SrO7 pentagonal bipyramids, a faceface with one SrO6 octahedra, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Sr–O bond distances ranging from 2.51–2.70 Å. In the seventh Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, edges with three SrO6 octahedra, edges with four SrO7 pentagonal bipyramids, and a faceface with one SrO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 83°. There are a spread of Sr–O bond distances ranging from 2.53–2.64 Å. In the eighth Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share a cornercorner with one SrO6 octahedra, corners with five SrO7 pentagonal bipyramids, edges with two SrO6 octahedra, edges with five SrO7 pentagonal bipyramids, and faces with two SrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are a spread of Sr–O bond distances ranging from 2.50–2.79 Å. There are four inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (1.90 Å) and one longer (2.15 Å) Cu–O bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is three shorter (1.98 Å) and one longer (1.99 Å) Cu–O bond length. In the third Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–1.98 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.01 Å) Cu–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 5–63°. In the second O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with eleven OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 4–63°. In the third O2- site, O2- is bonded to four Sr2+ and two Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with thirteen OSr4Cu2 octahedra, edges with two OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with two equivalent OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fifth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with nine OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the seventh O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with eleven OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the eighth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form distorted OSr5Cu octahedra that share corners with eleven OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O2- site, O2- is bonded to four Sr2+ and two Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, edges with two OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+1.75+ atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Cu2 octahedra, an edgeedge with one OSr4Cu2 octahedra, and faces with four OSr5Cu octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the eleventh O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–59°. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Cu+1.75+ atom to form OSr5Cu octahedra that share corners with ten OSr4Cu2 octahedra, edges with eight OSr5Cu octahedra, and faces with two OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°.