DOI: 10.17188/1697714
title: Materials Data on Nd25(B7C13)2 by Materials Project

description: Nd25B14C26 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are thirteen inequivalent Nd+2.96+ sites. In the first Nd+2.96+ site, Nd+2.96+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Nd–C bond distances ranging from 2.63–3.19 Å. In the second Nd+2.96+ site, Nd+2.96+ is bonded to five C4- atoms to form NdC5 square pyramids that share corners with two equivalent NdC6 octahedra, corners with three NdC5 square pyramids, an edgeedge with one NdC6 octahedra, and edges with six NdC5 square pyramids. The corner-sharing octahedra tilt angles range from 5–88°. There are a spread of Nd–C bond distances ranging from 2.45–2.78 Å. In the third Nd+2.96+ site, Nd+2.96+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NdC6 octahedra. There are a spread of Nd–C bond distances ranging from 2.68–2.73 Å. In the fourth Nd+2.96+ site, Nd+2.96+ is bonded to five C4- atoms to form distorted NdC5 square pyramids that share corners with three NdC5 square pyramids, an edgeedge with one NdC6 octahedra, and edges with six NdC5 square pyramids. There are a spread of Nd–C bond distances ranging from 2.59–2.75 Å. In the fifth Nd+2.96+ site, Nd+2.96+ is bonded to five C4- atoms to form NdC5 square pyramids that share corners with two equivalent NdC6 octahedra, corners with three NdC5 square pyramids, an edgeedge with one NdC6 octahedra, and edges with six NdC5 square pyramids. The corner-sharing octahedra tilt angles range from 3–89°. There are a spread of Nd–C bond distances ranging from 2.41–2.79 Å. In the sixth Nd+2.96+ site, Nd+2.96+ is bonded to five C4- atoms to form NdC5 square pyramids that share corners with three NdC5 square pyramids, an edgeedge with one NdC6 octahedra, and edges with six NdC5 square pyramids. There are a spread of Nd–C bond distances ranging from 2.65–2.71 Å. In the seventh Nd+2.96+ site, Nd+2.96+ is bonded in a square co-planar geometry to four C4- atoms. There are two shorter (2.69 Å) and two longer (2.98 Å) Nd–C bond lengths. In the eighth Nd+2.96+ site, Nd+2.96+ is bonded to five C4- atoms to form edge-sharing NdC5 trigonal bipyramids. There are a spread of Nd–C bond distances ranging from 2.64–2.87 Å. In the ninth Nd+2.96+ site, Nd+2.96+ is bonded to five C4- atoms to form distorted NdC5 square pyramids that share corners with two equivalent NdC6 octahedra, corners with three NdC5 square pyramids, an edgeedge with one NdC6 octahedra, and edges with six NdC5 square pyramids. The corner-sharing octahedra tilt angles range from 2–91°. There are a spread of Nd–C bond distances ranging from 2.36–2.80 Å. In the tenth Nd+2.96+ site, Nd+2.96+ is bonded in a 6-coordinate geometry to six C4- atoms. There are a spread of Nd–C bond distances ranging from 2.66–3.06 Å. In the eleventh Nd+2.96+ site, Nd+2.96+ is bonded to five C4- atoms to form distorted NdC5 square pyramids that share corners with three NdC5 square pyramids, an edgeedge with one NdC6 octahedra, and edges with six NdC5 square pyramids. There are a spread of Nd–C bond distances ranging from 2.68–2.73 Å. In the twelfth Nd+2.96+ site, Nd+2.96+ is bonded to five C4- atoms to form NdC5 square pyramids that share corners with two equivalent NdC6 octahedra, corners with three NdC5 square pyramids, an edgeedge with one NdC6 octahedra, and edges with six NdC5 square pyramids. The corner-sharing octahedra tilt angles range from 3–88°. There are a spread of Nd–C bond distances ranging from 2.45–2.82 Å. In the thirteenth Nd+2.96+ site, Nd+2.96+ is bonded to five C4- atoms to form NdC5 square pyramids that share corners with three NdC5 square pyramids, an edgeedge with one NdC6 octahedra, and edges with six NdC5 square pyramids. There are a spread of Nd–C bond distances ranging from 2.61–2.70 Å. There are seven inequivalent B+2.14+ sites. In the first B+2.14+ site, B+2.14+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.45 Å. In the second B+2.14+ site, B+2.14+ is bonded in a bent 150 degrees geometry to two C4- atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) B–C bond length. In the third B+2.14+ site, B+2.14+ is bonded in a linear geometry to two C4- atoms. There is one shorter (1.45 Å) and one longer (1.48 Å) B–C bond length. In the fourth B+2.14+ site, B+2.14+ is bonded in a bent 150 degrees geometry to two C4- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) B–C bond length. In the fifth B+2.14+ site, B+2.14+ is bonded in a linear geometry to two C4- atoms. Both B–C bond lengths are 1.47 Å. In the sixth B+2.14+ site, B+2.14+ is bonded in a linear geometry to two C4- atoms. Both B–C bond lengths are 1.47 Å. In the seventh B+2.14+ site, B+2.14+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. There are thirteen inequivalent C4- sites. In the first C4- site, C4- is bonded to five Nd+2.96+ and one B+2.14+ atom to form a mixture of distorted edge and corner-sharing CNd5B octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second C4- site, C4- is bonded in a distorted bent 150 degrees geometry to five Nd+2.96+ and two B+2.14+ atoms. In the third C4- site, C4- is bonded in a distorted single-bond geometry to five Nd+2.96+ and one B+2.14+ atom. In the fourth C4- site, C4- is bonded in a 1-coordinate geometry to four Nd+2.96+ and one B+2.14+ atom. In the fifth C4- site, C4- is bonded in a distorted single-bond geometry to five Nd+2.96+ and one B+2.14+ atom. In the sixth C4- site, C4- is bonded to five Nd+2.96+ and one B+2.14+ atom to form a mixture of distorted edge and corner-sharing CNd5B octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the seventh C4- site, C4- is bonded to six Nd+2.96+ atoms to form a mixture of edge and corner-sharing CNd6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eighth C4- site, C4- is bonded to six Nd+2.96+ atoms to form edge-sharing CNd6 octahedra. In the ninth C4- site, C4- is bonded in a distorted single-bond geometry to five Nd+2.96+ and one B+2.14+ atom. In the tenth C4- site, C4- is bonded in a 1-coordinate geometry to five Nd+2.96+ and one B+2.14+ atom. In the eleventh C4- site, C4- is bonded in a 1-coordinate geometry to four Nd+2.96+ and one B+2.14+ atom. In the twelfth C4- site, C4- is bonded in a 1-coordinate geometry to five Nd+2.96+ and one B+2.14+ atom. In the thirteenth C4- site, C4- is bonded to five Nd+2.96+ and one B+2.14+ atom to form a mixture of distorted edge and corner-sharing CNd5B octahedra. The corner-sharing octahedra tilt angles range from 2–12°.