Materials Data on Y4H9NO13 by Materials Project

Abstract

Y4O(OH)9NO3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two nitric acid molecules and one Y4H9O10 framework. In the Y4H9O10 framework, there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.27–2.41 Å. In the second Y3+ site, Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.41–2.54 Å. In the third Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted edge-sharing YO7 pentagonal bipyramids. There are a spread of Y–O bond distances ranging from 2.26–2.39 Å. In the fourth Y3+ site, Y3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Y–O bond distances ranging from 2.26–2.48 Å. There are nine 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 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 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 0.98 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 0.97 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Y3+ and one H1+ atom. In the second O2- site, O2- is bonded to four Y3+ atoms to form corner-sharing OY4 tetrahedra. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to three Y3+ and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to three Y3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to three Y3+ and one H1+ atom.