Materials Data on Na2Y3Te4(ClO4)3 by Materials Project

Abstract

Na2Y3Te4(O4Cl)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 2-coordinate geometry to three O2- and four Cl1- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.77 Å. There are a spread of Na–Cl bond distances ranging from 3.03–3.30 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.51 Å. In the second Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.49 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There is two shorter (1.91 Å) and one longer (1.92 Å) Te–O bond length. There are one shorter (3.22 Å) and one longer (3.25 Å) Te–Cl bond lengths. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two equivalent Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.92 Å. There are one shorter (3.18 Å) and one longer (3.29 Å) Te–Cl bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Te4+ atom. In the second O2- site, O2- is bonded to one Na1+, two equivalent Y3+, and one Te4+ atom to form a mixture of distorted edge and corner-sharing ONaY2Te tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Y3+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Y3+ and one Te4+ atom. In the fifth O2- site, O2- is bonded to one Na1+, two Y3+, and one Te4+ atom to form distorted corner-sharing ONaY2Te tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Te4+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Te4+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to three equivalent Na1+ and three Te4+ atoms.