Materials Data on Sr3MnBiO6 by Materials Project

Abstract

Sr3MnBiO6 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent SrO6 octahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Sr–O bond distances ranging from 2.34–2.75 Å. In the second Sr2+ site, Sr2+ is bonded to six O2- atoms to form SrO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent SrO6 octahedra, and edges with two equivalent SrO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of Sr–O bond distances ranging from 2.34–2.76 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 2.65–2.91 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 2.65–2.78 Å. In the fifth 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 2.66–2.77 Å. In the sixth 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 2.64–2.87 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one SrO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–2.55 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one SrO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mn–O bond distances ranging from 1.91–2.60 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.90 Å. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–2.89 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn3+ atoms. In the third O2- site, O2- is bonded to four Sr2+ and one Bi3+ atom to form distorted OSr4Bi square pyramids that share corners with three OSr4Mn2 octahedra, corners with two equivalent OSr4Bi square pyramids, edges with two equivalent OSr5Mn octahedra, and edges with two equivalent OSr4Bi square pyramids. The corner-sharing octahedra tilt angles range from 11–52°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded to five Sr2+ and one Mn3+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, a cornercorner with one OSr4Bi square pyramid, edges with two equivalent OSr4Bi square pyramids, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 19–53°. In the seventh O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form distorted OSr4Mn2 octahedra that share corners with six OSr4Mn2 octahedra, corners with two OSr4Bi square pyramids, edges with two equivalent OSr4Mn2 octahedra, and faces with two OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 7–53°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn3+, and one Bi3+ atom. In the ninth O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form distorted OSr4Mn2 octahedra that share corners with six OSr4Mn2 octahedra, corners with two OSr4Bi square pyramids, edges with two equivalent OSr4Mn2 octahedra, and faces with two OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 7–53°. In the tenth O2- site, O2- is bonded to four Sr2+ and one Bi3+ atom to form distorted OSr4Bi square pyramids that share corners with three OSr4Mn2 octahedra, corners with two equivalent OSr4Bi square pyramids, edges with two equivalent OSr5Mn octahedra, and edges with two equivalent OSr4Bi square pyramids. The corner-sharing octahedra tilt angles range from 11–52°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn3+, and one Bi3+ atom. In the twelfth O2- site, O2- is bonded to five Sr2+ and one Mn3+ atom to form distorted OSr5Mn octahedra that share corners with eight OSr4Mn2 octahedra, a cornercorner with one OSr4Bi square pyramid, edges with two equivalent OSr4Bi square pyramids, and faces with two OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 18–53°.