Materials Data on Ce2B5H7(C2O7)2 by Materials Project

Abstract

Ce2B5H(CO7)2(CH3)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of eight methane molecules and one Ce2B5H(CO7)2 framework. In the Ce2B5H(CO7)2 framework, there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.33–2.81 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.94 Å. There are five inequivalent B3+ sites. In the first 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 1.47–1.50 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. 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 1.47–1.51 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 1.36–1.38 Å. In the fifth 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 1.44–1.51 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.28 Å) and one longer (1.29 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Ce3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce3+, one B3+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce3+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ce3+ and one C atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to two Ce3+ and one C atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ce3+ and one C atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one C atom.