Materials Data on Ce3NdC8 by Materials Project

Abstract

NdCe3C8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.56 Å) and eight longer (2.76 Å) Nd–C bond lengths. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are a spread of Ce–C bond distances ranging from 2.52–2.76 Å. In the second Ce3+ site, Ce3+ is bonded in a distorted q4 geometry to ten C+1.50- atoms. There are two shorter (2.52 Å) and eight longer (2.76 Å) Ce–C bond lengths. There are four inequivalent C+1.50- sites. In the first C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to one Nd3+, four equivalent Ce3+, and one C+1.50- atom. The C–C bond length is 1.30 Å. In the second C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to five Ce3+ and one C+1.50- atom. The C–C bond length is 1.31 Å. In the third C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to five Ce3+ and one C+1.50- atom. In the fourth C+1.50- site, C+1.50- is bonded in a 6-coordinate geometry to four equivalent Nd3+, one Ce3+, and one C+1.50- atom. The C–C bond length is 1.30 Å.