DOI: 10.17188/1288248
title: Materials Data on MoH4O5 by Materials Project

description: (Mo4H11O17)2(H2O)4H2O2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of eight water molecules; four water molecules; and two Mo4H11O17 sheets oriented in the (0, 1, 0) direction. In each Mo4H11O17 sheet, there are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.32 Å. In the second Mo6+ site, Mo6+ is bonded in a distorted octahedral geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.81–2.19 Å. In the third Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.79–2.24 Å. In the fourth Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.33 Å. There are eleven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.01 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.57 Å) H–O bond length. In the fifth 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 sixth 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 seventh H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.63 Å) H–O bond length. 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. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Mo6+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Mo6+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mo6+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to one Mo6+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to three H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo6+ atoms. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a water-like geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Mo6+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two Mo6+ atoms. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a water-like geometry to two Mo6+ atoms. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom.