Materials Data on Ba2Ca2Zn5Fe3O14 by Materials Project

Abstract

Ba2Ca2Fe3Zn5O14 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.32 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ba–O bond distances ranging from 2.52–2.99 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.77 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.15–2.51 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form distorted FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–2.01 Å. In the second Fe site, Fe is bonded to five O atoms to form FeO5 trigonal bipyramids that share corners with three ZnO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.85–1.99 Å. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, corners with four ZnO4 tetrahedra, and an edgeedge with one ZnO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.81–1.93 Å. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one ZnO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.94–2.05 Å. In the second Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with three FeO4 tetrahedra and corners with four ZnO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.89–2.32 Å. In the third Zn site, Zn is bonded in a trigonal planar geometry to three O atoms. There are a spread of Zn–O bond distances ranging from 1.86–1.96 Å. In the fourth Zn site, Zn is bonded to four O atoms to form ZnO4 tetrahedra that share a cornercorner with one FeO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.97–2.05 Å. In the fifth Zn site, Zn is bonded to four O atoms to form distorted ZnO4 tetrahedra that share corners with three FeO4 tetrahedra, corners with three equivalent ZnO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–2.35 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ca, one Fe, and two Zn atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Ca, one Fe, and two Zn atoms. In the third O site, O is bonded in a 4-coordinate geometry to one Ba, one Ca, one Fe, and one Zn atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Ba, one Fe, and one Zn atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ba, two equivalent Fe, and one Zn atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Ba, two equivalent Ca, and one Fe atom. In the seventh O site, O is bonded to two Ba, one Ca, and one Zn atom to form distorted edge-sharing OBa2CaZn tetrahedra. In the eighth O site, O is bonded to two Ba, one Fe, and one Zn atom to form distorted edge-sharing OBa2ZnFe tetrahedra. In the ninth O site, O is bonded in a trigonal planar geometry to one Fe and two Zn atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to one Ba, one Ca, one Fe, and two Zn atoms. In the eleventh O site, O is bonded in a T-shaped geometry to one Ca, one Fe, and one Zn atom. In the twelfth O site, O is bonded in a distorted see-saw-like geometry to one Ba, one Ca, and two Zn atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ba, two Fe, and one Zn atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ba, one Ca, and two Zn atoms.