Materials Data on SrNd4Si3O13 by Materials Project

Abstract

SrNd4Si3O13 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.90 Å. There are two 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 2.44–2.87 Å. In the second Nd3+ site, Nd3+ is bonded to seven O2- atoms to form distorted NdO7 pentagonal bipyramids that share corners with six equivalent NdO7 pentagonal bipyramids, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.30–2.69 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent NdO7 pentagonal bipyramids and an edgeedge with one NdO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Nd3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three equivalent Nd3+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Nd3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two equivalent Nd3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, two Nd3+, and one Si4+ atom.