DOI: 10.17188/1732260
title: Materials Data on MnAl2P2(H5O4)4 by Materials Project

description: MnAl2P2(H7O8)2(H2)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional and consists of six hydrogen molecules and one MnAl2P2(H7O8)2 framework. In the MnAl2P2(H7O8)2 framework, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.10–2.29 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of Al–O bond distances ranging from 1.91–1.95 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Al–O bond distances ranging from 1.91–2.03 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Al–O bond distances ranging from 1.88–1.97 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 36–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. There are fourteen inequivalent H+0.70+ sites. In the first H+0.70+ site, H+0.70+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H+0.70+ site, H+0.70+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the third H+0.70+ site, H+0.70+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fourth H+0.70+ site, H+0.70+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H+0.70+ site, H+0.70+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the sixth H+0.70+ site, H+0.70+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the seventh H+0.70+ site, H+0.70+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the eighth H+0.70+ site, H+0.70+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the ninth H+0.70+ site, H+0.70+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H+0.70+ site, H+0.70+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eleventh H+0.70+ site, H+0.70+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.70 Å) H–O bond length. In the twelfth H+0.70+ site, H+0.70+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the thirteenth H+0.70+ site, H+0.70+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the fourteenth H+0.70+ site, H+0.70+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H+0.70+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H+0.70+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+, one P5+, and one H+0.70+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Al3+ and one H+0.70+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+, one P5+, and one H+0.70+ atom. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Al3+ and two H+0.70+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Al3+ and one H+0.70+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Al3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H+0.70+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two H+0.70+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Al3+, one P5+, and one H+0.70+ atom. In the sixteenth O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H+0.70+ atoms.