DOI: 10.17188/1743974
title: Materials Data on Sr4Ca2Cu4Bi4IO16 by Materials Project

description: Sr4Ca2Cu4Bi4O16I crystallizes in the orthorhombic Cccm space group. The structure is two-dimensional and consists of two Sr4Ca2Cu4Bi4O16I sheets oriented in the (0, 1, 0) direction. there are two 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 2.58–2.95 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 2.62–3.03 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.52 Å. There are two inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are four shorter (1.90 Å) and one longer (2.65 Å) Cu–O bond lengths. In the second Cu+1.75+ site, Cu+1.75+ is bonded in a distorted square co-planar geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.90–2.69 Å. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.06–2.64 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.75+, and one Bi+3.50+ atom. In the second O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+ and three equivalent Bi+3.50+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+1.75+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–67°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+1.75+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–68°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+1.75+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–68°. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, three equivalent Bi+3.50+, and one I1- atom. The O–I bond length is 3.64 Å. In the seventh O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+1.75+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu+1.75+, and one Bi+3.50+ atom. I1- is bonded to two equivalent O2- and four equivalent I1- atoms to form a mixture of distorted edge and corner-sharing II4O2 octahedra. The corner-sharing octahedral tilt angles are 0°. All I–I bond lengths are 3.80 Å.