Materials Data on Ba10Fe8Pt2Cl2O25 by Materials Project

Abstract

Ba10Fe8Pt2O25Cl2 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.66 Å) and six longer (3.05 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.07 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to nine O2- and one Cl1- atom. There are three shorter (2.71 Å) and six longer (3.01 Å) Ba–O bond lengths. The Ba–Cl bond length is 3.06 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six equivalent O2- and three equivalent Cl1- atoms. All Ba–O bond lengths are 2.88 Å. All Ba–Cl bond lengths are 3.42 Å. In the fourth Ba2+ site, Ba2+ is bonded to nine O2- and three equivalent Cl1- atoms to form distorted BaCl3O9 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with six equivalent BaCl3O9 cuboctahedra, edges with six equivalent FeO4 tetrahedra, and faces with two equivalent FeO6 octahedra. There are six shorter (3.04 Å) and three longer (3.42 Å) Ba–O bond lengths. All Ba–Cl bond lengths are 3.42 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with nine BaCl3O9 cuboctahedra, corners with three equivalent FeO6 octahedra, faces with three equivalent FeO6 octahedra, faces with three equivalent PtO6 octahedra, and a faceface with one FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ba–O bond distances ranging from 2.98–3.27 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are three shorter (2.84 Å) and six longer (3.00 Å) Ba–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, edges with three equivalent BaCl3O9 cuboctahedra, and a faceface with one BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 11°. There is one shorter (1.84 Å) and three longer (1.89 Å) Fe–O bond length. In the second Fe3+ site, Fe3+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Fe–O bond lengths are 1.85 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent FeO4 tetrahedra, faces with four BaCl3O9 cuboctahedra, and a faceface with one PtO6 octahedra. There are three shorter (1.98 Å) and three longer (2.14 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent BaO12 cuboctahedra and a faceface with one PtO6 octahedra. There are three shorter (2.02 Å) and three longer (2.11 Å) Fe–O bond lengths. Pt4+ is bonded to six O2- atoms to form PtO6 octahedra that share faces with three equivalent BaO12 cuboctahedra and faces with two FeO6 octahedra. There are three shorter (2.03 Å) and three longer (2.04 Å) Pt–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+, one Fe3+, and one Pt4+ atom to form distorted OBa4FePt octahedra that share corners with eleven OBa4FePt octahedra, a cornercorner with one ClBa5 trigonal bipyramid, edges with two equivalent OBa4FePt octahedra, and faces with six OBa4FePt octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the second O2- site, O2- is bonded to four Ba2+, one Fe3+, and one Pt4+ atom to form a mixture of distorted edge, corner, and face-sharing OBa4FePt octahedra. The corner-sharing octahedra tilt angles range from 0–61°. In the third O2- site, O2- is bonded in a linear geometry to three equivalent Ba2+, two equivalent Fe3+, and three equivalent Cl1- atoms. All O–Cl bond lengths are 3.42 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+ and two Fe3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Fe3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five Ba2+ atoms to form ClBa5 trigonal bipyramids that share corners with six equivalent OBa4FePt octahedra and corners with six equivalent ClBa5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 44°. In the second Cl1- site, Cl1- is bonded in a 8-coordinate geometry to five Ba2+ and three equivalent O2- atoms.