DOI: 10.17188/1683305
title: Materials Data on Ba5CaU8(AsO10)4 by Materials Project

description: Ba5CaU8(AsO10)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.32 Å. In the third 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 2.74–3.23 Å. In the fourth 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 2.71–3.11 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.40 Å. Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of Ca–O bond distances ranging from 2.32–2.60 Å. There are eight inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CaO6 octahedra, a cornercorner with one AsO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 58°. There are a spread of U–O bond distances ranging from 1.85–2.48 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CaO6 octahedra, a cornercorner with one AsO4 tetrahedra, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of U–O bond distances ranging from 1.90–2.43 Å. In the third U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.91–2.67 Å. In the fourth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CaO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, a cornercorner with one AsO4 tetrahedra, and edges with three UO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of U–O bond distances ranging from 1.86–2.59 Å. In the fifth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one UO7 pentagonal bipyramid, corners with three AsO4 tetrahedra, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.88–2.58 Å. In the sixth U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with three AsO4 tetrahedra and edges with two UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.83–2.54 Å. In the seventh U6+ site, U6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of U–O bond distances ranging from 1.84–2.37 Å. In the eighth U6+ site, U6+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.86–2.67 Å. There are four inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three UO7 pentagonal bipyramids. There are a spread of As–O bond distances ranging from 1.69–1.74 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.75 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two UO7 pentagonal bipyramids. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one U6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Ba2+ and one U6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ba2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one U6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one U6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one As5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one U6+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one U6+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three U6+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and three U6+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three U6+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three U6+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three U6+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one As5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two U6+, and one As5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one U6+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one U6+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one As5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Ca2+, and one U6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and one U6+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar geometry to three U6+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and three U6+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one U6+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one U6+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one U6+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one U6+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U6+ and one As5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one U6+, and one As5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Ca2+, and one U6+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Ca2+, and one U6+ atom.