DOI: 10.17188/1204112
title: Materials Data on SrZnBi2 by Materials Project

description: SrZnBi2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded to four Zn and eight Bi atoms to form distorted SrZn4Bi8 cuboctahedra that share corners with eight equivalent SrZn4Bi8 cuboctahedra, corners with eight ZnSr4Bi4 tetrahedra, edges with four equivalent SrZn4Bi8 cuboctahedra, edges with four ZnSr4Bi4 tetrahedra, and faces with five equivalent SrZn4Bi8 cuboctahedra. All Sr–Zn bond lengths are 3.73 Å. There are four shorter (3.47 Å) and four longer (3.59 Å) Sr–Bi bond lengths. In the second Sr site, Sr is bonded to four Zn and eight Bi atoms to form distorted SrZn4Bi8 cuboctahedra that share corners with eight SrZn4Bi8 cuboctahedra, corners with eight ZnSr4Bi4 tetrahedra, edges with four equivalent SrZn4Bi8 cuboctahedra, edges with four ZnSr4Bi4 tetrahedra, and faces with five SrZn4Bi8 cuboctahedra. All Sr–Zn bond lengths are 3.73 Å. There are four shorter (3.47 Å) and four longer (3.59 Å) Sr–Bi bond lengths. In the third Sr site, Sr is bonded to four Zn and eight Bi atoms to form distorted SrZn4Bi8 cuboctahedra that share corners with eight SrZn4Bi8 cuboctahedra, corners with eight ZnSr4Bi4 tetrahedra, edges with four equivalent SrZn4Bi8 cuboctahedra, edges with four ZnSr4Bi4 tetrahedra, and faces with five SrZn4Bi8 cuboctahedra. All Sr–Zn bond lengths are 3.73 Å. There are four shorter (3.47 Å) and four longer (3.59 Å) Sr–Bi bond lengths. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. All Zn–Bi bond lengths are 2.92 Å. In the second Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. All Zn–Bi bond lengths are 2.92 Å. In the third Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. Both Zn–Sr bond lengths are 3.73 Å. All Zn–Bi bond lengths are 2.92 Å. In the fourth Zn site, Zn is bonded to four Sr and four Bi atoms to form distorted ZnSr4Bi4 tetrahedra that share corners with eight SrZn4Bi8 cuboctahedra, edges with four SrZn4Bi8 cuboctahedra, edges with four equivalent ZnSr4Bi4 tetrahedra, and faces with four equivalent ZnSr4Bi4 tetrahedra. Both Zn–Sr bond lengths are 3.73 Å. All Zn–Bi bond lengths are 2.92 Å. There are seven inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Zn atoms. In the second Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Zn atoms. In the third Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the fourth Bi site, Bi is bonded in a distorted body-centered cubic geometry to four Sr and four equivalent Bi atoms. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four Zn atoms. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four equivalent Sr and four equivalent Bi atoms. All Bi–Bi bond lengths are 3.28 Å. In the seventh Bi site, Bi is bonded in a distorted body-centered cubic geometry to four equivalent Sr and four equivalent Bi atoms.