Materials Data on SrU2As2(H2O3)4 by Materials Project

Abstract

SrU2As2(HO2)6H2 crystallizes in the monoclinic Pc space group. The structure is three-dimensional and consists of four hydrogen molecules and one SrU2As2(HO2)6 framework. In the SrU2As2(HO2)6 framework, Sr2+ is bonded in a 10-coordinate geometry to six H1+ and four O2- atoms. There are a spread of Sr–H bond distances ranging from 2.69–2.78 Å. There are a spread of Sr–O bond distances ranging from 2.49–2.67 Å. There are two inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.37 Å. In the second U6+ site, U6+ is bonded to six O2- atoms to form distorted UO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of U–O bond distances ranging from 1.82–2.37 Å. There are two inequivalent As1+ sites. In the first As1+ site, As1+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. In the second As1+ site, As1+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four UO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ atom. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Sr2+ atom. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to one Sr2+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one Sr2+ atom. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one U6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As1+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one U6+, and one As1+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As1+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As1+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one U6+, and one As1+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As1+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one U6+ and one As1+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one U6+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one U6+ atom.