Materials Data on PrB7IO15 by Materials Project

Abstract

PrB7O15I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.26–2.69 Å. There are seven inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Pr4+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one O2- and one I5+ atom. The O–O bond length is 1.31 Å. The O–I bond length is 2.19 Å. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and two B3+ atoms. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Pr4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr4+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Pr4+ and one O2- atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. I5+ is bonded in a single-bond geometry to one O2- atom.