DOI: 10.17188/1753629
title: Materials Data on Sr6CaMn4O13 by Materials Project

description: Sr6CaMn4O13 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 in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.97 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 2.43–2.89 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 2.55–3.08 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 2.54–3.14 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. In the sixth Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.80 Å. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to five O2- atoms to form face-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.90–2.20 Å. In the second Mn3+ site, Mn3+ is bonded to five O2- atoms to form distorted face-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.89–2.23 Å. In the third Mn3+ site, Mn3+ is bonded to five O2- atoms to form a mixture of corner and face-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.91–2.13 Å. In the fourth Mn3+ site, Mn3+ is bonded to five O2- atoms to form a mixture of corner and face-sharing MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 1.88–2.12 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Mn3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Ca2+, and one Mn3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, one Ca2+, and two Mn3+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn3+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+ and two Mn3+ atoms to form distorted corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to three Sr2+, one Ca2+, and two Mn3+ atoms to form distorted corner-sharing OSr3CaMn2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Mn3+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Mn3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Ca2+, and one Mn3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn3+ atoms.