DOE OSTI2020
La4Ti5(TeO8)3 is zeta iron carbide-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with five TeO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. In the second La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with five TeO6 octahedra and corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 44–61°. There are a spread of La–O bond distances ranging from 2.44–2.53 Å. In the third La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with four TeO6 octahedra and corners with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of La–O bond distances ranging from 2.42–2.54 Å. In the fourth La3+ site, La3+ is bonded to six O2- atoms to form LaO6 octahedra that share corners with four TeO6 octahedra and corners with eight TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–61°. There are a spread of La–O bond distances ranging from 2.43–2.53 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LaO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LaO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Ti–O bond distances ranging from 1.85–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LaO6 octahedra and edges with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–57°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LaO6 octahedra, an edgeedge with one TiO6 octahedra, and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Ti–O bond distances ranging from 1.89–2.14 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LaO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. There are three inequivalent Te+5.33+ sites. In the first Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LaO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. In the second Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LaO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Te–O bond distances ranging from 2.04–2.26 Å. In the third Te+5.33+ site, Te+5.33+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with six LaO6 octahedra and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Te–O bond distances ranging from 1.94–1.98 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one La3+, one Ti4+, and one Te+5.33+ atom.