Materials Data on Sr2YI7 by Materials Project

Abstract

Sr2YI7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.36–3.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.37–3.55 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.36–4.01 Å. In the fourth Sr2+ site, Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with two YI6 octahedra and a faceface with one YI6 octahedra. The corner-sharing octahedra tilt angles range from 60–63°. There are a spread of Sr–I bond distances ranging from 3.28–3.56 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one SrI6 pentagonal pyramid and a faceface with one SrI6 pentagonal pyramid. There are a spread of Y–I bond distances ranging from 2.98–3.10 Å. In the second Y3+ site, Y3+ is bonded to six I1- atoms to form YI6 octahedra that share a cornercorner with one SrI6 pentagonal pyramid. There are a spread of Y–I bond distances ranging from 2.99–3.11 Å. There are fourteen inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted L-shaped geometry to two Sr2+ and one Y3+ atom. In the second I1- site, I1- is bonded in a distorted L-shaped geometry to one Sr2+ and one Y3+ atom. In the third I1- site, I1- is bonded in a 1-coordinate geometry to two Sr2+ and one Y3+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom. In the fifth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one Y3+ atom. In the sixth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Y3+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom. In the eighth I1- site, I1- is bonded in a distorted T-shaped geometry to two Sr2+ and one Y3+ atom. In the ninth I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms. In the tenth I1- site, I1- is bonded in a distorted T-shaped geometry to three Sr2+ atoms. In the eleventh I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two Sr2+ and one Y3+ atom. In the twelfth I1- site, I1- is bonded in a distorted bent 120 degrees geometry to two Sr2+ and one Y3+ atom. In the thirteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom. In the fourteenth I1- site, I1- is bonded in a 3-coordinate geometry to two Sr2+ and one Y3+ atom.