DOI: 10.17188/1288092
title: Materials Data on Ca10Ti8NbFeO30 by Materials Project

description: Ca10Ti8NbFeO30 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten 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 2.37–2.69 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 2.33–2.88 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 2.33–2.70 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.89 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 2.39–2.73 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 2.37–2.71 Å. In the seventh 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 2.35–2.69 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 2.35–2.91 Å. In the ninth 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 2.34–2.89 Å. In the tenth 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 2.33–2.73 Å. There are ten inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are a spread of Ti–O bond distances ranging from 1.96–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–31°. There are a spread of Ti–O bond distances ranging from 1.89–2.09 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–31°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Ti–O bond distances ranging from 1.89–2.10 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. There are a spread of Ti–O bond distances ranging from 1.90–2.05 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There is two shorter (1.96 Å) and four longer (1.99 Å) Ti–O bond length. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There are a spread of Ti–O bond distances ranging from 1.96–2.01 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Ti–O bond distances ranging from 1.90–2.09 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–28°. There is four shorter (1.97 Å) and two longer (2.00 Å) Ti–O bond length. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Fe–O bond distances ranging from 2.00–2.11 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two Ti4+ atoms to form distorted corner-sharing OCa2Ti2 tetrahedra. In the third O2- site, O2- is bonded in a distorted tetrahedral geometry to two Ca2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+, one Ti4+, and one Fe3+ atom to form distorted corner-sharing OCa2TiFe tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Nb5+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nb5+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nb5+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nb5+, and one Fe3+ atom. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+, one Nb5+, and one Fe3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Nb5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded to two Ca2+, one Ti4+, and one Fe3+ atom to form distorted corner-sharing OCa2TiFe tetrahedra.