DOE OSTI2020
HTeO3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight 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 0.98 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. In the fifth 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 sixth 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 seventh 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 eighth 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 eight inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and a cornercorner with one TeO5 square pyramid. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.89–2.03 Å. In the fourth Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with two equivalent TeO6 octahedra and corners with two TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Te–O bond distances ranging from 1.92–2.00 Å. In the fifth Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Te–O bond distances ranging from 1.90–2.59 Å. In the sixth 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 1.98–2.43 Å. In the seventh 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 1.97–2.42 Å. In the eighth Te site, Te is bonded to five O atoms to form distorted corner-sharing TeO5 square pyramids. The corner-sharing octahedra tilt angles range from 41–59°. There are a spread of Te–O bond distances ranging from 1.89–2.59 Å. There are twenty-four 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 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 distorted bent 150 degrees geometry to two Te atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Te atoms. In the eighth O site, O is bonded in a 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 distorted bent 120 degrees geometry to one H and one Te atom. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Te atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Te atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-first O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two Te atoms. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to one H and two Te atoms.