Materials Data on NaMgPO4 by Materials Project

Abstract

NaMgPO4 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.70 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.00 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.77 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five PO4 tetrahedra and corners with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 1.99–2.22 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Mg–O bond distances ranging from 1.98–2.17 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six PO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.05–2.58 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with three MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with four MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with three MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two Mg2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two Mg2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two equivalent Mg2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mg2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Na1+, two Mg2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Na1+, one Mg2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mg2+, and one P5+ atom.