Materials Data on Sr7Bi23O40 by Materials Project

Abstract

Sr7Bi23O40 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Sr7Bi23O40 sheets oriented in the (1, 0, 0) direction. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.97 Å. In the second Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.04 Å. In the third Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.08 Å. In the fourth Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.87 Å. There are eight inequivalent Bi+2.87+ sites. In the first Bi+2.87+ site, Bi+2.87+ is bonded to six O2- atoms to form distorted corner-sharing BiO6 octahedra. There are two shorter (2.41 Å) and four longer (2.43 Å) Bi–O bond lengths. In the second Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Bi–O bond distances ranging from 2.08–2.41 Å. In the third Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form corner-sharing BiO4 trigonal pyramids. There are a spread of Bi–O bond distances ranging from 2.07–2.50 Å. In the fourth Bi+2.87+ site, Bi+2.87+ is bonded to six O2- atoms to form distorted corner-sharing BiO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.32–2.53 Å. In the fifth Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Bi–O bond distances ranging from 2.09–2.40 Å. In the sixth Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.08–2.45 Å. In the seventh Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 60°. There are a spread of Bi–O bond distances ranging from 2.09–2.39 Å. In the eighth Bi+2.87+ site, Bi+2.87+ is bonded to four O2- atoms to form BiO4 trigonal pyramids that share a cornercorner with one BiO6 octahedra and corners with six BiO4 trigonal pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–O bond distances ranging from 2.10–2.47 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Bi+2.87+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr2Bi2 tetrahedra, corners with four OSrBi3 trigonal pyramids, and edges with three OSr2Bi2 tetrahedra. In the second O2- site, O2- is bonded to two Sr2+ and two Bi+2.87+ atoms to form distorted OSr2Bi2 tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with two OSrBi3 trigonal pyramids, edges with three OSr2Bi2 tetrahedra, and edges with two OSrBi3 trigonal pyramids. In the third O2- site, O2- is bonded to two Sr2+ and two Bi+2.87+ atoms to form OSr2Bi2 tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with two OSrBi3 trigonal pyramids, edges with three OSr2Bi2 tetrahedra, and edges with two OSrBi3 trigonal pyramids. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three Bi+2.87+ atoms. In the fifth O2- site, O2- is bonded to two Sr2+ and two Bi+2.87+ atoms to form OSr2Bi2 tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with two OSrBi3 trigonal pyramids, edges with three OSr2Bi2 tetrahedra, and edges with two OSrBi3 trigonal pyramids. In the sixth O2- site, O2- is bonded to one Sr2+ and three Bi+2.87+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr2Bi2 tetrahedra, corners with four OSrBi3 trigonal pyramids, and edges with three OSr2Bi2 tetrahedra. In the seventh O2- site, O2- is bonded to one Sr2+ and three Bi+2.87+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr2Bi2 tetrahedra, corners with five OSrBi3 trigonal pyramids, and edges with three OSr3Bi tetrahedra. In the eighth O2- site, O2- is bonded to two equivalent Sr2+ and two Bi+2.87+ atoms to form OSr2Bi2 tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with two equivalent OSrBi3 trigonal pyramids, edges with three OSr2Bi2 tetrahedra, and edges with two equivalent OSrBi3 trigonal pyramids. In the ninth O2- site, O2- is bonded to one Sr2+ and three Bi+2.87+ atoms to form distorted OSrBi3 trigonal pyramids that share corners with three OSr2Bi2 tetrahedra, corners with five OSrBi3 trigonal pyramids, and edges with three OSr2Bi2 tetrahedra. In the tenth O2- site, O2- is bonded to two Sr2+ and two Bi+2.87+ atoms to form distorted OSr2Bi2 tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with two OSrBi3 trigonal pyramids, edges with three OSr2Bi2 tetrahedra, and edges with two OSrBi3 trigonal pyramids. In the eleventh O2- site, O2- is bonded in a trigonal planar geometry to three Bi+2.87+ atoms. In the twelfth O2- site, O2- is bonded to three Sr2+ and one Bi+2.87+ atom to form OSr3Bi tetrahedra that share corners with nine OSr2Bi2 tetrahedra, corners with three OSrBi3 trigonal pyramids, edges with three OSr3Bi tetrahedra, and edges with three OSrBi3 trigonal pyramids.