DOI: 10.17188/1697720
title: Materials Data on Na2CaMnAl2P2H2(O5F2)2 by Materials Project

description: Na2CaMnAl2P2H2(O5F2)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Na–O bond length is 2.36 Å. There are a spread of Na–F bond distances ranging from 2.32–2.51 Å. Ca2+ is bonded to four O2- and two equivalent F1- atoms to form CaO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent MnO4F2 octahedra. The corner-sharing octahedral tilt angles are 56°. There are two shorter (2.39 Å) and two longer (2.43 Å) Ca–O bond lengths. Both Ca–F bond lengths are 2.29 Å. Mn2+ is bonded to four O2- and two equivalent F1- atoms to form MnO4F2 octahedra that share corners with two equivalent AlO4F2 octahedra, corners with four equivalent PO4 tetrahedra, and edges with two equivalent CaO4F2 octahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (2.20 Å) and two longer (2.32 Å) Mn–O bond lengths. Both Mn–F bond lengths are 2.20 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent CaO4F2 octahedra, corners with two equivalent AlO4F2 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There is two shorter (1.89 Å) and two longer (1.91 Å) Al–O bond length. Both Al–F bond lengths are 1.87 Å. In the second Al3+ site, Al3+ is bonded to four O2- and two equivalent F1- atoms to form AlO4F2 octahedra that share corners with two equivalent MnO4F2 octahedra, corners with two equivalent AlO4F2 octahedra, and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–52°. There is two shorter (1.86 Å) and two longer (1.92 Å) Al–O bond length. Both Al–F bond lengths are 1.89 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CaO4F2 octahedra, corners with two equivalent MnO4F2 octahedra, and corners with two AlO4F2 octahedra. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Al3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Al3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mn2+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Ca2+, and one Al3+ atom. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn2+, and one Al3+ atom.