Materials Data on Ca24Mg8B16C8O73 by Materials Project

Abstract

(Ca3MgB2CO9)16O2 crystallizes in the orthorhombic C222 space group. The structure is three-dimensional and consists of two water molecules and one Ca3MgB2CO9 framework. In the Ca3MgB2CO9 framework, 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 2.37–2.61 Å. In the second 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 2.37–2.60 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 2.37–2.61 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 2.37–2.61 Å. In the fifth 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 2.37–2.61 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 2.37–2.61 Å. In the seventh 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 2.37–2.61 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in an octahedral geometry to six O atoms. All Mg–O bond lengths are 2.09 Å. In the second Mg site, Mg is bonded in an octahedral geometry to six O atoms. There are two shorter (2.08 Å) and four longer (2.09 Å) Mg–O bond lengths. There are four inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the second O site, O is bonded in a 5-coordinate geometry to three equivalent Ca, one Mg, and one B atom. In the third O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. There are one shorter (2.44 Å) and one longer (2.61 Å) O–Ca bond lengths. In the fourth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. There are one shorter (2.44 Å) and one longer (2.61 Å) O–Ca bond lengths. In the sixth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the seventh O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the eighth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. The O–Ca bond length is 2.57 Å. In the ninth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the tenth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the twelfth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one B atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one C atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one C atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one C atom. The O–Ca bond length is 2.37 Å. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one C atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one C atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one C atom. The O–Ca bond length is 2.37 Å.