DOI: 10.17188/1707209
title: Materials Data on Sr4Mn2Bi4O13 by Materials Project

description: Sr4Mn2Bi4O13 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight 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 2.55–2.99 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 2.45–2.90 Å. In the third Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.96 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 2.46–2.88 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 2.56–2.97 Å. In the seventh 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 2.60–2.95 Å. In the eighth 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 2.58–2.96 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.95–2.58 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Mn–O bond distances ranging from 1.96–2.45 Å. In the third Mn3+ site, Mn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.98–2.68 Å. In the fourth Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 trigonal bipyramids that share corners with two equivalent MnO6 octahedra and a cornercorner with one BiO5 square pyramid. The corner-sharing octahedra tilt angles range from 10–15°. There are a spread of Mn–O bond distances ranging from 1.98–2.74 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.67 Å. In the second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.90 Å. In the third Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–3.05 Å. In the fourth Bi3+ site, Bi3+ is bonded to five O2- atoms to form distorted BiO5 square pyramids that share corners with two equivalent BiO5 square pyramids and a cornercorner with one MnO6 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.09–2.71 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.97 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.13–3.11 Å. In the seventh Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.11–2.46 Å. In the eighth Bi3+ site, Bi3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.45 Å. There are twenty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mn3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+, one Mn3+, and one Bi3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn3+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn3+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn3+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Mn3+, and one Bi3+ atom. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the ninth O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form distorted face-sharing OSr4Mn2 octahedra. In the tenth O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form distorted face-sharing OSr4Mn2 octahedra. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form a mixture of distorted edge and corner-sharing OSr4Mn2 octahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Bi3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Bi3+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Bi3+ atoms. In the eighteenth O2- site, O2- is bonded to two Sr2+ and two Bi3+ atoms to form distorted OSr2Bi2 tetrahedra that share corners with two equivalent OSr4Mn2 octahedra and edges with two equivalent OSr2Bi2 tetrahedra. The corner-sharing octahedra tilt angles range from 71–72°. In the nineteenth O2- site, O2- is bonded to two Sr2+ and two Bi3+ atoms to form distorted OSr2Bi2 tetrahedra that share an edgeedge with one OSr4Mn2 octahedra and edges with two equivalent OSr2Bi2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+ and three Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+ and three Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn3+, and one Bi3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mn3+, and one Bi3+ atom.