Materials Data on TeHO3 by Materials Project

Abstract

HTeO3 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two HTeO3 sheets oriented in the (0, 0, 1) direction. there are two 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 1.00 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Te–O bond distances ranging from 1.90–2.00 Å. In the second Te site, Te is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.89–2.13 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the second O site, O is bonded in a distorted water-like geometry to one H and one Te atom. In the third O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two equivalent Te atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Te atoms.