DOI: 10.17188/1749388
title: Materials Data on Sr18Ca3Cr14O56 by Materials Project

description: Sr18Ca3Cr14O56 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.84 Å. In the second Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.88 Å. In the third Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.88 Å. In the fourth Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.84 Å. In the fifth Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.50–2.97 Å. In the sixth Sr site, Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.92 Å. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.51 Å) and three longer (2.53 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six CrO4 tetrahedra. There are three shorter (2.31 Å) and three longer (2.37 Å) Ca–O bond lengths. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six CrO4 tetrahedra. There are three shorter (2.31 Å) and three longer (2.33 Å) Ca–O bond lengths. There are six inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Cr–O bond distances ranging from 1.71–1.74 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Cr–O bond distances ranging from 1.71–1.73 Å. In the third Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cr–O bond distances ranging from 1.71–1.76 Å. In the fourth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Cr–O bond distances ranging from 1.70–1.75 Å. In the fifth Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.74 Å) and three longer (1.82 Å) Cr–O bond length. In the sixth Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.66 Å) and three longer (1.67 Å) Cr–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Ca, and one Cr atom. In the second O site, O is bonded in a distorted single-bond geometry to three Sr and one Cr atom. In the third O site, O is bonded in a 1-coordinate geometry to three Sr and one Cr atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Sr, one Ca, and one Cr atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Sr and one Cr atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one Cr atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one Cr atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Ca, and one Cr atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Ca, and one Cr atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Sr and one Cr atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Sr and one Cr atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Sr and one Cr atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one Cr atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three equivalent Sr and one Cr atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to three equivalent Sr and one Cr atom. In the sixteenth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one Cr atom. In the seventeenth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one Cr atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Sr, one Ca, and one Cr atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Sr and one Cr atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two equivalent Sr, one Ca, and one Cr atom.