DOI: 10.17188/1672913
title: Materials Data on Ca8Al3(FeO4)5 by Materials Project

description: Ca8Al3(FeO4)5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.85 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.92 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.84 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.91 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.87 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.97 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.98 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.86 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four AlO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–12°. There are a spread of Fe–O bond distances ranging from 1.98–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one AlO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Fe–O bond distances ranging from 1.87–1.96 Å. In the third Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two AlO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Fe–O bond distances ranging from 1.88–1.96 Å. In the fourth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one AlO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–38°. There are a spread of Fe–O bond distances ranging from 1.86–1.96 Å. In the fifth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two AlO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–34°. There are a spread of Fe–O bond distances ranging from 1.88–1.96 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 two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Al–O bond distances ranging from 1.90–2.06 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent AlO6 octahedra, and corners with two FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 10–12°. There are a spread of Al–O bond distances ranging from 1.88–2.07 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four AlO6 octahedra and corners with two FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Al–O bond distances ranging from 1.90–2.05 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Fe3+, and one Al3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Fe3+, and one Al3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+, one Fe3+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Fe3+, and one Al3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Fe3+, and one Al3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Fe3+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Fe3+, and one Al3+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Ca2+ and two Fe3+ atoms. In the ninth O2- site, O2- is bonded to four Ca2+ and two Al3+ atoms to form distorted OCa4Al2 octahedra that share a cornercorner with one OCa4Al2 octahedra, corners with four OCa2Fe2 tetrahedra, an edgeedge with one OCa4Al2 octahedra, and faces with three OCa4Al2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Fe3+, and one Al3+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Fe3+, and one Al3+ atom. In the twelfth O2- site, O2- is bonded to four Ca2+ and two Al3+ atoms to form distorted OCa4Al2 octahedra that share a cornercorner with one OCa4Al2 octahedra, corners with four OCa2Fe2 tetrahedra, an edgeedge with one OCa4Al2 octahedra, and faces with three OCa4Al2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the thirteenth O2- site, O2- is bonded to four Ca2+ and two Al3+ atoms to form distorted OCa4Al2 octahedra that share a cornercorner with one OCa4Al2 octahedra, corners with four OCa2Fe2 tetrahedra, an edgeedge with one OCa4Al2 octahedra, and faces with three OCa4Al2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Fe3+, and one Al3+ atom. In the fifteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Fe3+, and one Al3+ atom. In the sixteenth O2- site, O2- is bonded to four Ca2+ and two Al3+ atoms to form distorted OCa4Al2 octahedra that share a cornercorner with one OCa4Al2 octahedra, corners with four OCa2Fe2 tetrahedra, an edgeedge with one OCa4Al2 octahedra, and faces with three OCa4Al2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form distorted OCa2Fe2 tetrahedra that share corners with six OCa4Al2 octahedra and corners with two OCa2Fe2 tetrahedra. The corner-sharing octahedra tilt angles range from 24–77°. In the eighteenth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form distorted OCa2Fe2 tetrahedra that share corners with two OCa4Al2 octahedra and corners with two OCa2Fe2 tetrahedra. The corner-sharing octahedra tilt angles range from 23–62°. In the nineteenth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form distorted OCa2Fe2 tetrahedra that share corners with six OCa4Al2 octahedra and corners with two OCa2Fe2 tetrahedra. The corner-sharing octahedra tilt angles range from 23–77°. In the twentieth O2- site, O2- is bonded to two Ca2+ and two Fe3+ atoms to form distorted OCa2Fe2 tetrahedra that share corners with two OCa4Al2 octahedra and corners with two OCa2Fe2 tetrahedra. The corner-sharing octahedra tilt angles range from 48–77°.