Materials Data on Ba3U2As4O19 by Materials Project

Abstract

Ba3U2As4O19 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.85–3.24 Å. U6+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.72 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form corner-sharing AsO4 tetrahedra. There are a spread of As–O bond distances ranging from 1.69–1.81 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one U6+, and one As5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one U6+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one U6+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent As5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one U6+ atom.