Materials Data on Na5Mn2P2(CO7)2 by Materials Project

Abstract

Na5Mn2P2(CO7)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.57 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.53 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.87 Å. There are two inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.04–2.33 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.07–2.35 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.31 Å) C–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There is three shorter (1.55 Å) and one longer (1.57 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 four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and one C4+ atom to form distorted ONa3C trigonal pyramids that share a cornercorner with one ONa3C trigonal pyramid and an edgeedge with one ONa3MnC trigonal bipyramid. In the second O2- site, O2- is bonded to three Na1+ and one C4+ atom to form distorted ONa3C trigonal pyramids that share corners with three equivalent ONa3MnC trigonal bipyramids and a cornercorner with one ONa3C trigonal pyramid. In the third O2- site, O2- is bonded to three Na1+, one Mn+2.50+, and one C4+ atom to form a mixture of distorted corner and edge-sharing ONa3MnC trigonal bipyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Mn+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Mn+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Na1+, one Mn+2.50+, and one P5+ atom.