Materials Data on UTi22Fe18PbO76 by Materials Project

Abstract

UTi22Fe18PbO76 crystallizes in the triclinic P1 space group. The structure is three-dimensional. U is bonded to six O atoms to form UO6 octahedra that share corners with seven TiO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of U–O bond distances ranging from 1.90–2.30 Å. There are twenty-two inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.77–2.29 Å. In the second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 12–50°. There are a spread of Ti–O bond distances ranging from 1.78–2.25 Å. In the third Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.53 Å. In the fourth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.27 Å. In the fifth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two FeO6 octahedra, corners with two FeO4 tetrahedra, edges with three TiO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the sixth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.73–2.36 Å. In the seventh Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 8–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.34 Å. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ti–O bond distances ranging from 1.74–2.06 Å. In the ninth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of Ti–O bond distances ranging from 1.84–2.27 Å. In the tenth Ti site, Ti is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.40 Å. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.55 Å. In the twelfth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.31 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–54°. There are a spread of Ti–O bond distances ranging from 1.81–2.22 Å. In the fourteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–54°. There are a spread of Ti–O bond distances ranging from 1.84–2.12 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form TiO6 octahedra that share a cornercorner with one UO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 12–56°. There are a spread of Ti–O bond distances ranging from 1.84–2.12 Å. In the sixteenth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.34 Å. In the seventeenth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.75–2.40 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 16–55°. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. In the nineteenth Ti site, Ti is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.49 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, edges with two TiO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Ti–O bond distances ranging from 1.80–2.43 Å. In the twenty-first Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Ti–O bond distances ranging from 1.79–2.19 Å. In the twenty-second Ti site, Ti is bonded to six O atoms to form distorted TiO6 octahedra that share a cornercorner with one UO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of Ti–O bond distances ranging from 1.77–2.20 Å. There are eighteen inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–47°. There are a spread of Fe–O bond distances ranging from 1.90–2.18 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of Fe–O bond distances ranging from 1.82–2.00 Å. In the third Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.39 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two TiO6 octahedra, a cornercorner with one FeO5 square pyramid, a cornercorner with one FeO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of Fe–O bond distances ranging from 1.89–2.13 Å. In the fifth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Fe–O bond distances ranging from 1.82–2.00 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Fe–O bond distances ranging from 1.99–2.13 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There are a spread of Fe–O bond distances ranging from 1.96–2.10 Å. In the eighth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two TiO6 octahedra, and an edgeedge with one FeO5 square pyramid. The corner-sharing octahedra tilt angles range from 15–56°. There are a spread of Fe–O bond distances ranging from 1.89–2.28 Å. In the ninth Fe site, Fe is bonded to five O atoms to form distorted FeO5 square pyramids that share a cornercorner with one FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Fe–O bond distances ranging from 1.90–2.05 Å. In the tenth Fe site, Fe is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Fe–O bond distances ranging from 1.87–2.02 Å. In the eleventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Fe–O bond distances ranging from 1.89–2.16 Å. In the twelfth Fe site, Fe is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Fe–O bond distances ranging from 1.89–2.56 Å. In the thirteenth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with three FeO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–69°. There are a spread of Fe–O bond distances ranging from 1.86–1.98 Å. In the fourteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the fifteenth Fe site, Fe is bonded to five O atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with two FeO6 octahedra, and edges with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–66°. There are a spread of Fe–O bond distances ranging from 1.90–2.15 Å. In the sixteenth Fe site, Fe is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 1.75–1.93 Å. In the seventeenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Fe–O bond distances ranging from 1.87–2.18 Å. In the eighteenth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three TiO6 octahedra, a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyra