Materials Data on Cs2Te(H3O5)2 by Materials Project

Abstract

(Cs2Te(H2O3)3)2O2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of four water molecules and one Cs2Te(H2O3)3 framework. In the Cs2Te(H2O3)3 framework, there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Cs–O bond distances ranging from 3.01–3.14 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.52 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the fifth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in an octahedral geometry to six O atoms. There is two shorter (1.95 Å) and four longer (1.96 Å) Te–O bond length. In the second Te site, Te is bonded in an octahedral geometry to six O atoms. All Te–O bond lengths are 1.95 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Cs, one H, and one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to one Cs atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Cs, one H, and one Te atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Cs atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Cs, one H, and one Te atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cs and one H atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one Cs, one H, and one Te atom. In the eighth O site, O is bonded in a 2-coordinate geometry to two Cs, one H, and one Te atom. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to two Cs, one H, and one Te atom.