Materials Data on CaMg5P3CO16 by Materials Project

Abstract

CaMg5CP3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.74 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO6 pentagonal pyramid, corners with six PO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.15 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two PO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two MgO6 octahedra, and an edgeedge with one MgO6 pentagonal pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.32 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.20 Å. In the fourth Mg site, Mg is bonded to six O atoms to form distorted MgO6 pentagonal pyramids that share a cornercorner with one MgO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one MgO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the fifth Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with four PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 2.01–2.07 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–57°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, and corners with three equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–57°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, and an edgeedge with one MgO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Mg and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one P atom. In the tenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one P atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one C atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one C atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom.