DOI: 10.17188/1704779
title: Materials Data on Al3Tl4Fe(As2O7)4 by Materials Project

description: FeTl4Al3(As2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.18 Å. There are four inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.86–3.04 Å. In the second Tl1+ site, Tl1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Tl–O bond distances ranging from 2.86–3.03 Å. In the third Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.72–3.42 Å. In the fourth Tl1+ site, Tl1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Tl–O bond distances ranging from 2.73–3.42 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.92–2.07 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.91–2.07 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with five AsO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.92–2.07 Å. There are eight inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form distorted AsO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–65°. There are a spread of As–O bond distances ranging from 1.47–2.01 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of As–O bond distances ranging from 1.47–2.00 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of As–O bond distances ranging from 1.47–2.00 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–60°. There are a spread of As–O bond distances ranging from 1.47–2.00 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form distorted AsO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of As–O bond distances ranging from 1.55–2.06 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form distorted AsO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent AlO6 octahedra, and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–53°. There are a spread of As–O bond distances ranging from 1.55–2.06 Å. In the seventh As5+ site, As5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.55–2.05 Å. In the eighth As5+ site, As5+ is bonded to four O2- atoms to form distorted AsO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–52°. There are a spread of As–O bond distances ranging from 1.55–2.05 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one Al3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one Al3+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Tl1+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+, one Al3+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one As5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Tl1+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Tl1+, and one As5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one As5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one As5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one As5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+, one Tl1+, and one As5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one As5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Tl1+, one Al3+, and one As5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two As5+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two As5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two As5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Tl1+ and two As5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Tl1+, and one As5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+, one Al3+, and one As5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+, one Al3+, and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Tl1+, one Al3+, and one As5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, one Tl1+, and one As5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one Al3+, and one As5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one Al3+, and one As5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Tl1+, one Al3+, and one As5+ atom.