DOI: 10.17188/1707211
title: Materials Data on Sr6Nd4Mn3(RhO10)2 by Materials Project

description: Sr6Nd4Mn3(RhO10)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr2+ sites. In the first 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 2.55–2.94 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–3.13 Å. In the third Sr2+ site, Sr2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Sr–O bond distances ranging from 2.30–2.86 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 2.51–3.08 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–3.04 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 2.44–2.99 Å. There are four inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.97 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.34–2.74 Å. In the third Nd3+ site, Nd3+ is bonded to five O2- atoms to form corner-sharing NdO5 trigonal bipyramids. There are a spread of Nd–O bond distances ranging from 2.29–2.40 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.68 Å. There are three inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–26°. There are a spread of Mn–O bond distances ranging from 1.90–2.12 Å. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form distorted corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–26°. There are a spread of Mn–O bond distances ranging from 1.86–2.32 Å. In the third Mn+2.67+ site, Mn+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 1.94–2.64 Å. There are two inequivalent Rh4+ sites. In the first Rh4+ site, Rh4+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Rh–O bond distances ranging from 1.94–2.04 Å. In the second Rh4+ site, Rh4+ is bonded in a see-saw-like geometry to four O2- atoms. There are a spread of Rh–O bond distances ranging from 2.02–2.25 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and two Mn+2.67+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+ and one Mn+2.67+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two equivalent Nd3+, and one Mn+2.67+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Nd3+ and two equivalent Rh4+ atoms. In the fifth O2- site, O2- is bonded to one Sr2+, two equivalent Nd3+, and one Mn+2.67+ atom to form distorted OSrNd2Mn tetrahedra that share corners with five OSrNd4Mn octahedra, a cornercorner with one OSr2NdMn2 square pyramid, corners with two equivalent OSrNd2Mn tetrahedra, an edgeedge with one OSrNd4Mn octahedra, and edges with two equivalent OSr2NdMn2 square pyramids. The corner-sharing octahedra tilt angles range from 14–63°. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to five Sr2+ and one Mn+2.67+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one O2- atom. The O–O bond length is 1.46 Å. In the eighth O2- site, O2- is bonded to three Nd3+ and one Rh4+ atom to form distorted corner-sharing ONd3Rh trigonal pyramids. In the ninth O2- site, O2- is bonded to one Sr2+, four Nd3+, and one Mn+2.67+ atom to form distorted OSrNd4Mn octahedra that share corners with two equivalent OSr2NdMn2 square pyramids, corners with two equivalent OSrNd2Mn tetrahedra, edges with two equivalent OSrNd4Mn octahedra, and edges with three OSrNd2Mn tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sr2+, two Nd3+, and two equivalent Mn+2.67+ atoms. In the eleventh O2- site, O2- is bonded to two Sr2+, one Nd3+, and two equivalent Mn+2.67+ atoms to form distorted OSr2NdMn2 square pyramids that share corners with two equivalent OSrNd4Mn octahedra, corners with two equivalent OSr2NdMn2 square pyramids, a cornercorner with one OSrNd2Mn tetrahedra, edges with two equivalent OSrNd2Mn tetrahedra, and faces with two equivalent OSr5Mn octahedra. The corner-sharing octahedra tilt angles range from 56–57°. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Nd3+, and two equivalent Mn+2.67+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Nd3+, one Mn+2.67+, and one Rh4+ atom. In the fourteenth O2- site, O2- is bonded to two equivalent Sr2+, one Nd3+, and one Rh4+ atom to form distorted OSr2NdRh tetrahedra that share corners with two equivalent OSr2NdRh tetrahedra and edges with two equivalent OSrNd4Mn octahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Sr2+, one Nd3+, and one Mn+2.67+ atom. In the sixteenth O2- site, O2- is bonded to five Sr2+ and one Mn+2.67+ atom to form distorted OSr5Mn octahedra that share corners with three equivalent OSrNd2Mn tetrahedra, edges with two equivalent OSr5Mn octahedra, and faces with two equivalent OSr2NdMn2 square pyramids. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+, one Mn+2.67+, and one O2- atom. In the eighteenth O2- site, O2- is bonded in a distorted square co-planar geometry to one Sr2+, one Nd3+, and two equivalent Rh4+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sr2+ and one Nd3+ atom. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to three Sr2+, two equivalent Nd3+, and one Mn+2.67+ atom.