DOI: 10.17188/1723703
title: Materials Data on K3FeMo4O15 by Materials Project

description: K3FeMo4O15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.27 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.44 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.29 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.17 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.46 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.28 Å. In the seventh K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.14 Å. In the eighth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.14 Å. In the ninth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.44 Å. In the tenth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.41 Å. In the eleventh K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.25 Å. In the twelfth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.17 Å. There are sixteen inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.95 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.95 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mo–O bond distances ranging from 1.75–1.90 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.95 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form corner-sharing MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.76–1.95 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–42°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–50°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 33–52°. There are a spread of Mo–O bond distances ranging from 1.74–1.83 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–51°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Mo–O bond distances ranging from 1.75–1.90 Å. In the thirteenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of Mo–O bond distances ranging from 1.75–1.83 Å. In the fourteenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the fifteenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mo–O bond distances ranging from 1.75–1.89 Å. In the sixteenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one FeO6 octahedra and a cornercorner with one MoO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Mo–O bond distances ranging from 1.75–1.89 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.06 Å. There are sixty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Mo6+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+ and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Fe3+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Fe3+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Fe3+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Mo6+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Mo6+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Mo6+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Fe3+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Mo6+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the thirty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Fe3+ atom. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the forty-first O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the forty-second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Mo6+ atom. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Mo6+, and one Fe3+ atom. In the forty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Mo6+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Mo6+, and one Fe3+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Mo6+ atom. In the forty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Fe3+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one K1+, one Mo6+, and one Fe3+ atom. In the forty-ninth O2- site, O2- is bonded in a 2-coordinat