Materials Data on TeHO3 by Materials Project

Abstract

HTeO3 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are four 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 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third 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 fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are four 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 1.91–2.01 Å. In the second 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 1.91–2.01 Å. In the third Te site, Te is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.95–2.21 Å. In the fourth Te site, Te is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Te–O bond distances ranging from 1.95–2.17 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the second O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the third O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the fourth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two Te atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Te atoms.