Materials Data on BaNa2Nd2Si4CO15 by Materials Project

Abstract

Na2BaNd2Si4CO15 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.69 Å. Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.82–3.33 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.35–2.70 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ba2+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two equivalent Nd3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two equivalent Nd3+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Si4+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Nd3+, and one Si4+ atom.