DOI: 10.17188/1283310
title: Materials Data on Mg5AlH21O17 by Materials Project

description: Mg5Al(HO)12(H2O)3H3O2 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of three water molecules; one water water molecule; and one Mg5Al(HO)12 sheet oriented in the (0, 1, 0) direction. In the Mg5Al(HO)12 sheet, there are five inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share edges with two equivalent AlO6 octahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.17 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.21 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.17 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form edge-sharing MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.18 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share edges with two equivalent AlO6 octahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.98–2.30 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share edges with two equivalent AlO6 octahedra and edges with four MgO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. There are twelve 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 0.97 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 0.97 Å. In the fourth 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 fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Mg2+ and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Mg2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Mg2+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Mg2+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mg2+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mg2+, one Al3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, two equivalent Al3+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mg2+, two equivalent Al3+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mg2+, one Al3+, and one H1+ atom.