Materials Data on NaMnPCO7 by Materials Project

Abstract

NaMnCPO7 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first 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 2.21–2.82 Å. In the second 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 2.26–2.92 Å. There are three inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.07 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.06 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. There are three 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 1.24–1.32 Å. In the second 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 1.23–1.35 Å. In the third 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 1.23–1.33 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 four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–44°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. 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 37–46°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third 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 33–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are nineteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in an L-shaped geometry to one Mn4+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn4+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Mn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+, one Mn4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Mn4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn4+, and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.