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 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 1.01 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 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 octahedra tilt angles range from 43–48°. There are a spread of Te–O bond distances ranging from 1.88–2.03 Å. In the second Te site, Te is bonded to six O atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the third Te site, Te is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Te–O bond distances ranging from 1.97–2.43 Å. In the fourth Te site, Te is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Te–O bond distances ranging from 1.86–1.98 Å. There are twelve 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 bent 120 degrees geometry to two Te atoms. 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 water-like geometry to one H and one Te atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Te atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one H and one Te atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two Te atoms.