Materials Data on Sr5CaCu4(BiO2)4 by Materials Project

Abstract

Sr5CaCu4(BiO2)4 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 4-coordinate geometry to three Bi and four O atoms. There are one shorter (3.61 Å) and two longer (3.96 Å) Sr–Bi bond lengths. There are two shorter (2.47 Å) and two longer (2.50 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a 4-coordinate geometry to three Bi and four O atoms. There are one shorter (3.57 Å) and two longer (3.97 Å) Sr–Bi bond lengths. There are two shorter (2.50 Å) and two longer (2.53 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.63 Å) and four longer (2.67 Å) Sr–O bond lengths. Ca is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.58 Å) and four longer (2.64 Å) Ca–O bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a square co-planar geometry to four O atoms. All Cu–O bond lengths are 2.01 Å. In the second Cu site, Cu is bonded in a square co-planar geometry to four O atoms. There are two shorter (2.00 Å) and two longer (2.01 Å) Cu–O bond lengths. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 1-coordinate geometry to three Sr and three Bi atoms. There are one shorter (3.15 Å) and two longer (3.36 Å) Bi–Bi bond lengths. In the second Bi site, Bi is bonded in a 1-coordinate geometry to three Sr and three Bi atoms. The Bi–Bi bond length is 3.11 Å. There are two inequivalent O sites. In the first O site, O is bonded to three Sr, one Ca, and two Cu atoms to form a mixture of edge, corner, and face-sharing OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O site, O is bonded to three Sr, one Ca, and two Cu atoms to form a mixture of edge, corner, and face-sharing OSr3CaCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°.