Materials Data on Sr4Fe4Bi5PbO18 by Materials Project

Abstract

Sr4Fe4PbBi5O18 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four 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 2.59–2.79 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 2.61–2.79 Å. In the third 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 2.57–2.78 Å. In the fourth 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 2.56–2.78 Å. There are four inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.93–2.31 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one PbO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Fe–O bond distances ranging from 1.95–2.06 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.94–2.35 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one BiO6 octahedra, corners with five FeO6 octahedra, and faces with four BiO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Fe–O bond distances ranging from 1.94–2.31 Å. Pb2+ is bonded to six O2- atoms to form PbO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent PbO6 octahedra, and edges with eight BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Pb–O bond distances ranging from 2.32–2.82 Å. There are five inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent BiO6 octahedra, edges with four equivalent PbO6 octahedra, and edges with four BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Bi–O bond distances ranging from 2.17–2.75 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Bi–O bond distances ranging from 2.15–2.81 Å. In the third Bi3+ site, Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with four equivalent BiO6 octahedra, edges with two equivalent PbO6 octahedra, and edges with six BiO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Bi–O bond distances ranging from 2.14–2.81 Å. In the fourth Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight FeO6 octahedra. There are eight shorter (2.74 Å) and four longer (2.82 Å) Bi–O bond lengths. In the fifth Bi3+ site, Bi3+ is bonded to twelve O2- atoms to form BiO12 cuboctahedra that share corners with four equivalent BiO12 cuboctahedra, faces with four equivalent BiO12 cuboctahedra, and faces with eight FeO6 octahedra. There are a spread of Bi–O bond distances ranging from 2.69–2.87 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with five OSrBi5 octahedra and edges with eight OSr4FePb octahedra. The corner-sharing octahedra tilt angles range from 0–20°. In the second O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Pb2+ atom to form distorted OSr4FePb octahedra that share corners with five OSrBi4Pb octahedra and edges with eight OSr4FeBi octahedra. The corner-sharing octahedra tilt angles range from 0–14°. In the third O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with five OSrBi3Pb2 octahedra and edges with eight OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the fourth O2- site, O2- is bonded to four Sr2+, one Fe+2.75+, and one Bi3+ atom to form distorted OSr4FeBi octahedra that share corners with five OSrBi3Pb2 octahedra and edges with eight OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Fe+2.75+ and four Bi3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two Fe+2.75+ and four Bi3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two Fe+2.75+, and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Fe+2.75+, and two Bi3+ atoms. In the ninth O2- site, O2- is bonded to one Sr2+ and five Bi3+ atoms to form OSrBi5 octahedra that share corners with five OSrBi5 octahedra and edges with twelve OSrBi4Pb octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the tenth O2- site, O2- is bonded to one Sr2+, one Pb2+, and four Bi3+ atoms to form OSrBi4Pb octahedra that share corners with five OSrBi4Pb octahedra and edges with twelve OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the eleventh O2- site, O2- is bonded to one Sr2+, two equivalent Pb2+, and three Bi3+ atoms to form OSrBi3Pb2 octahedra that share corners with five OSrBi3Pb2 octahedra and edges with twelve OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the twelfth O2- site, O2- is bonded to one Sr2+, two equivalent Pb2+, and three Bi3+ atoms to form OSrBi3Pb2 octahedra that share corners with five OSrBi3Pb2 octahedra and edges with twelve OSrBi5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.