Materials Data on Nd10(B3C4)3 by Materials Project

Abstract

Nd10B9C12 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are five inequivalent Nd+2.70+ sites. In the first Nd+2.70+ site, Nd+2.70+ is bonded in a distorted hexagonal planar geometry to six C4- atoms. There are a spread of Nd–C bond distances ranging from 2.56–2.97 Å. In the second Nd+2.70+ site, Nd+2.70+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Nd–C bond distances ranging from 2.61–3.04 Å. In the third Nd+2.70+ site, Nd+2.70+ is bonded in a distorted hexagonal planar geometry to six C4- atoms. There are a spread of Nd–C bond distances ranging from 2.62–2.94 Å. In the fourth Nd+2.70+ site, Nd+2.70+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Nd–C bond distances ranging from 2.71–2.94 Å. In the fifth Nd+2.70+ site, Nd+2.70+ is bonded in a 5-coordinate geometry to five C4- atoms. There are a spread of Nd–C bond distances ranging from 2.60–2.95 Å. There are five inequivalent B+2.33+ sites. In the first B+2.33+ site, B+2.33+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.50 Å. In the second B+2.33+ site, B+2.33+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.49 Å. In the third B+2.33+ site, B+2.33+ is bonded in a linear geometry to two C4- atoms. Both B–C bond lengths are 1.46 Å. In the fourth B+2.33+ site, B+2.33+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.46 Å. In the fifth B+2.33+ site, B+2.33+ is bonded in a bent 150 degrees geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.48 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded in a 2-coordinate geometry to four Nd+2.70+ and two C4- atoms. There is one shorter (1.36 Å) and one longer (1.37 Å) C–C bond length. In the second C4- site, C4- is bonded in a 2-coordinate geometry to four Nd+2.70+ and two B+2.33+ atoms. In the third C4- site, C4- is bonded to five Nd+2.70+ and one C4- atom to form a mixture of edge and corner-sharing CNd5C octahedra. The corner-sharing octahedra tilt angles range from 10–76°. In the fourth C4- site, C4- is bonded to five Nd+2.70+ and one B+2.33+ atom to form a mixture of distorted edge and corner-sharing CNd5B octahedra. The corner-sharing octahedra tilt angles range from 10–76°. In the fifth C4- site, C4- is bonded in a distorted single-bond geometry to five Nd+2.70+, one B+2.33+, and one C4- atom. In the sixth C4- site, C4- is bonded in a distorted bent 150 degrees geometry to five Nd+2.70+ and two B+2.33+ atoms.