Materials Data on Ca8P6O29 by Materials Project

Abstract

Ca8P6O29 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent Ca sites. In the first 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 2.38–2.95 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.01 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 2.29–2.87 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.86 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.97 Å. In the sixth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.78 Å. In the seventh Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with three PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.34–2.67 Å. In the eighth 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 2.34–2.58 Å. There are six inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share an edgeedge with one CaO7 pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-nine inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to three 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 4-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one 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 1-coordinate geometry to three Ca and one P atom. In the ninth O site, O is bonded in a single-bond geometry to one Ca and one P atom. In the tenth O site, O is bonded in a water-like geometry to one Ca and one P atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like 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 distorted trigonal planar geometry to two Ca and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Ca 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 4-coordinate geometry to three Ca and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the twenty-second O site, O is bonded in a single-bond geometry to one P atom. In the twenty-third O site, O is bonded in a single-bond geometry to one P atom. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to two Ca and one P atom. In the twenty-fifth O site, O is bonded in a single-bond geometry to one Ca atom. In the twenty-sixth O site, O is bonded in a distorted L-shaped geometry to two Ca and one O atom. The O–O bond length is 2.04 Å. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Ca atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to two Ca atoms. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one O atom.