Materials Data on SrAl3P2(HO2)7 by Materials Project

Abstract

SrAl3P2(HO2)7 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six PO4 tetrahedra and faces with six equivalent AlO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.70–2.83 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent AlO6 octahedra, corners with two PO4 tetrahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Al–O bond distances ranging from 1.89–1.94 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 corners with three equivalent SrO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There is one shorter (1.54 Å) and three longer (1.56 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 three equivalent SrO12 cuboctahedra and corners with three equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There is three shorter (1.53 Å) and one longer (1.59 Å) P–O bond length. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Al3+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, two equivalent Al3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one P5+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+, one Al3+, and one P5+ atom.