Materials Data on Sr3Nd4O9 by Materials Project

Abstract

Sr3Nd4O9 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 to five O2- atoms to form distorted SrO5 trigonal bipyramids that share corners with two equivalent NdO5 trigonal bipyramids and an edgeedge with one NdO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.35–2.70 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.60 Å. In the third Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–3.02 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.40–2.93 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Sr–O bond distances ranging from 2.34–3.12 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 2.51–2.99 Å. There are eight inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share an edgeedge with one NdO6 octahedra and an edgeedge with one SrO5 trigonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.34–2.81 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 2.30–2.84 Å. In the third 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 2.24–2.90 Å. In the fourth Nd3+ site, Nd3+ is bonded to five O2- atoms to form NdO5 trigonal bipyramids that share corners with two equivalent SrO5 trigonal bipyramids and an edgeedge with one NdO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.28–2.62 Å. In the fifth 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 2.34–2.54 Å. In the sixth 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 2.25–2.81 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Nd–O bond distances ranging from 2.28–2.57 Å. In the eighth Nd3+ site, Nd3+ is bonded to six O2- atoms to form distorted NdO6 octahedra that share an edgeedge with one NdO6 octahedra and an edgeedge with one NdO5 trigonal bipyramid. There are a spread of Nd–O bond distances ranging from 2.33–2.46 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form distorted OSrNd3 trigonal pyramids that share a cornercorner with one OSr3Nd2 square pyramid and a faceface with one OSr2Nd3 square pyramid. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Nd3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+ and three Nd3+ atoms. In the fourth O2- site, O2- is bonded to three Sr2+ and two Nd3+ atoms to form distorted OSr3Nd2 square pyramids that share corners with two equivalent OSr3Nd2 square pyramids, corners with three OSrNd3 trigonal pyramids, and an edgeedge with one OSr2Nd3 square pyramid. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Sr2+ and two Nd3+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Sr2+ and two Nd3+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Nd3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and three Nd3+ atoms. In the ninth O2- site, O2- is bonded to one Sr2+ and three Nd3+ atoms to form corner-sharing OSrNd3 trigonal pyramids. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Nd3+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Nd3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Nd3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+ and three Nd3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to one Sr2+ and three Nd3+ atoms. In the fifteenth O2- site, O2- is bonded to three Sr2+ and two Nd3+ atoms to form distorted OSr3Nd2 square pyramids that share corners with two equivalent OSr3Nd2 square pyramids and an edgeedge with one OSr2Nd3 square pyramid. In the sixteenth O2- site, O2- is bonded to two Sr2+ and three Nd3+ atoms to form distorted OSr2Nd3 square pyramids that share edges with two OSr3Nd2 square pyramids and a faceface with one OSrNd3 trigonal pyramid. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Nd3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two Nd3+ atoms.