DOI: 10.17188/1733748
title: Materials Data on CaU2(BO5)2 by Materials Project

description: Ca(BUO5)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 hexagonal pyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of Ca–O bond distances ranging from 2.32–2.66 Å. In the second Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 hexagonal pyramids that share corners with two equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 25–46°. There are a spread of Ca–O bond distances ranging from 2.32–2.67 Å. There are four inequivalent U6+ sites. In the first U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with four CaO7 hexagonal pyramids and corners with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of U–O bond distances ranging from 1.86–2.26 Å. In the second U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent CaO7 hexagonal pyramids, a cornercorner with one UO6 octahedra, an edgeedge with one CaO7 hexagonal pyramid, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of U–O bond distances ranging from 1.85–2.48 Å. In the third U6+ site, U6+ is bonded to seven O2- atoms to form distorted UO7 pentagonal bipyramids that share corners with two equivalent CaO7 hexagonal pyramids, a cornercorner with one UO6 octahedra, an edgeedge with one CaO7 hexagonal pyramid, an edgeedge with one UO6 octahedra, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of U–O bond distances ranging from 1.85–2.49 Å. In the fourth U6+ site, U6+ is bonded to six O2- atoms to form UO6 octahedra that share corners with two equivalent UO6 octahedra, corners with two UO7 pentagonal bipyramids, and edges with two UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of U–O bond distances ranging from 1.94–2.33 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U6+, and one B3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U6+, and one B3+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two U6+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one U6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ca2+ and one U6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one U6+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one U6+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one U6+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and one U6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U6+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U6+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three U6+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ca2+ and two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U6+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one U6+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to two U6+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two U6+ atoms.