DOI: 10.17188/1663006
title: Materials Data on Sr10Ca4Cu10Bi11O40 by Materials Project

description: Sr10Ca4Cu10Bi11O40 crystallizes in the tetragonal I4/m space group. The structure is two-dimensional and consists of two Sr10Ca4Cu10Bi11O40 sheets oriented in the (0, 0, 1) 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 2.64–2.77 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 2.61–2.81 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 2.45–2.49 Å. There are two inequivalent Cu+1.90+ sites. In the first Cu+1.90+ site, Cu+1.90+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one BiO5 square pyramid and corners with four equivalent CuO5 square pyramids. There are four shorter (1.87 Å) and one longer (2.59 Å) Cu–O bond lengths. In the second Cu+1.90+ site, Cu+1.90+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one BiO5 square pyramid and corners with four CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.57 Å. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four BiO5 square pyramids, and edges with four BiO5 square pyramids. There are a spread of Bi–O bond distances ranging from 2.08–2.66 Å. In the second Bi3+ site, Bi3+ is bonded to five O2- atoms to form BiO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four equivalent BiO5 square pyramids, and edges with four equivalent BiO5 square pyramids. There are one shorter (2.07 Å) and four longer (2.65 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Bi–O bond lengths are 2.47 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, one Ca2+, two equivalent Cu+1.90+, and one Bi3+ atom to form distorted OSr2CaCu2Bi octahedra that share corners with eight OSr2CaCu2Bi octahedra, corners with two OSrBi4 square pyramids, edges with three OSr2CaCu2Bi octahedra, and faces with four OSr2CaCu2Bi octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Cu+1.90+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Cu+1.90+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two Cu+1.90+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with eight OSr2CaCu2Bi octahedra, corners with two equivalent OSrBi4 square pyramids, edges with three OSr2CaCu2Bi octahedra, and faces with four OSr2CaCu2Bi octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fifth O2- site, O2- is bonded to one Sr2+ and four equivalent Bi3+ atoms to form OSrBi4 square pyramids that share corners with four equivalent OSr2CaCu2Bi octahedra, corners with four equivalent OSrBi4 square pyramids, and edges with four equivalent OSrBi4 square pyramids. The corner-sharing octahedral tilt angles are 45°. In the sixth O2- site, O2- is bonded to one Sr2+ and four Bi3+ atoms to form OSrBi4 square pyramids that share corners with four OSr2CaCu2Bi octahedra, corners with four OSrBi4 square pyramids, and edges with four OSrBi4 square pyramids. The corner-sharing octahedral tilt angles are 46°. In the seventh O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+1.90+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with eight OSr2CaCu2Bi octahedra, corners with two equivalent OSrBi4 square pyramids, edges with three OSr2Ca2Cu2 octahedra, and faces with four OSr2CaCu2Bi octahedra. The corner-sharing octahedra tilt angles range from 1–66°.