Materials Data on V17Fe7(PbO11)4 by Materials Project

Abstract

V17Fe7(PbO11)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent V+3.47+ sites. In the first V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–O bond distances ranging from 1.84–2.04 Å. In the second V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with two FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of V–O bond distances ranging from 1.84–2.05 Å. In the third V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of V–O bond distances ranging from 1.98–2.09 Å. In the fourth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with two FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the fifth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of V–O bond distances ranging from 1.84–2.08 Å. In the sixth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of V–O bond distances ranging from 1.87–2.05 Å. In the seventh V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three VO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of V–O bond distances ranging from 1.88–2.05 Å. In the eighth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three VO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the ninth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three VO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. In the tenth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three VO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of V–O bond distances ranging from 1.86–2.04 Å. In the eleventh V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 2.02–2.08 Å. In the twelfth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of V–O bond distances ranging from 1.86–2.05 Å. In the thirteenth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–O bond distances ranging from 2.02–2.09 Å. In the fourteenth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of V–O bond distances ranging from 1.92–2.05 Å. In the fifteenth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of V–O bond distances ranging from 2.02–2.07 Å. In the sixteenth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, corners with two equivalent FeO5 trigonal bipyramids, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. There are a spread of V–O bond distances ranging from 2.02–2.08 Å. In the seventeenth V+3.47+ site, V+3.47+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 1.98–2.08 Å. There are seven inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one FeO6 octahedra and corners with eleven VO6 octahedra. The corner-sharing octahedra tilt angles range from 36–59°. There are a spread of Fe–O bond distances ranging from 1.88–2.53 Å. In the second Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to four O2- atoms. There is three shorter (1.90 Å) and one longer (2.05 Å) Fe–O bond length. In the third Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.60 Å. In the fourth Fe3+ site, Fe3+ is bonded in a 5-coordinate geometry to four O2- atoms. There are a spread of Fe–O bond distances ranging from 1.88–2.02 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six VO6 octahedra, a cornercorner with one FeO5 trigonal bipyramid, and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Fe–O bond distances ranging from 2.01–2.15 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO6 octahedra and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Fe–O bond distances ranging from 2.04–2.12 Å. In the seventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six VO6 octahedra and a faceface with one VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Fe–O bond distances ranging from 2.06–2.21 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.22 Å. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–2.55 Å. In the third Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.52–3.19 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.21 Å. There are forty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.47+ and one Pb2+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.47+ and one Pb2+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.47+ and one Pb2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.47+ and one Pb2+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V+3.47+ and one Pb2+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three V+3.47+ and one Pb2+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three V+3.47+ and one Fe3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three V+3.47+ and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.47+ and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three V+3.47+ and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and two Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and two Pb2+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and two Pb2+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and two equivalent Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and two equivalent Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and one Pb2+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.47+, one Fe3+, and one Pb2+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and one Pb2+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one V+3.47+, two Fe3+, and two equivalent Pb2+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two V+3.47+ and one Fe3+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.47+ and one Pb2+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.47+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three V+3.47+ and one Pb2+ atom. In the thirty-second O2- sit