Materials Data on Mg3(PO6)2 by Materials Project
Mg3(PO6)2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four 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 octahedra, corners with four PO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 1.99–2.14 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with four PO4 tetrahedra, and edges with two MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mg–O bond distances ranging from 2.00–2.13 Å. In the third Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.23 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.21 Å. There are four 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 and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 47–55°. 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 corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 28–58°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five MgO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to one Mg and one P atom. In the second O site, O is bonded in a distorted T-shaped geometry to two Mg and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the fourth O site, O is bonded in an L-shaped geometry to one Mg and one P atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to two Mg and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the eighth O site, O is bonded in a trigonal planar geometry to two equivalent Mg and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the eleventh O site, O is bonded in a trigonal planar geometry to two equivalent Mg and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Mg and one P atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Mg atoms. In the fourteenth O site, O is bonded in a water-like geometry to two equivalent Mg atoms. In the fifteenth O site, O is bonded in a water-like geometry to two equivalent Mg atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one Mg atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Mg atom.