Materials Data on Ca19Co2(PO4)14 by Materials Project

Abstract

Ca19Co2(PO4)14 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are seven inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.67 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.97 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.72 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.70 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.89 Å. In the sixth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.80 Å. In the seventh Ca site, Ca is bonded in a 3-coordinate geometry to six O atoms. There are three shorter (2.37 Å) and three longer (2.69 Å) Ca–O bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.11 Å) and three longer (2.12 Å) Co–O bond lengths. In the second Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.12 Å) and three longer (2.13 Å) Co–O bond lengths. There are six inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.52 Å) and three longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three equivalent Ca and one P atom. In the second O site, O is bonded in a distorted tetrahedral geometry to three equivalent Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ca and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Co, and one P atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Co, and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca, one Co, and one P atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Co, and one P atom.