Materials Data on Pr25(B7C13)2 by Materials Project
Pr25B14C26 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are thirteen inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to five C+3.81- atoms to form distorted PrC5 square pyramids that share corners with two equivalent PrC6 octahedra, corners with three PrC5 square pyramids, an edgeedge with one PrC6 octahedra, and edges with six PrC5 square pyramids. The corner-sharing octahedra tilt angles range from 3–90°. There are a spread of Pr–C bond distances ranging from 2.43–2.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six C+3.81- atoms. There are a spread of Pr–C bond distances ranging from 2.65–3.24 Å. In the third Pr3+ site, Pr3+ is bonded to five C+3.81- atoms to form edge-sharing PrC5 trigonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.66–2.91 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six C+3.81- atoms. There are a spread of Pr–C bond distances ranging from 2.68–3.07 Å. In the fifth Pr3+ site, Pr3+ is bonded to five C+3.81- atoms to form distorted PrC5 square pyramids that share corners with three PrC5 square pyramids, an edgeedge with one PrC6 octahedra, and edges with six PrC5 square pyramids. There are a spread of Pr–C bond distances ranging from 2.62–2.78 Å. In the sixth Pr3+ site, Pr3+ is bonded to six C+3.81- atoms to form a mixture of corner and edge-sharing PrC6 octahedra. There are a spread of Pr–C bond distances ranging from 2.71–2.76 Å. In the seventh Pr3+ site, Pr3+ is bonded to five C+3.81- atoms to form distorted PrC5 square pyramids that share corners with two equivalent PrC6 octahedra, corners with three PrC5 square pyramids, an edgeedge with one PrC6 octahedra, and edges with six PrC5 square pyramids. The corner-sharing octahedra tilt angles range from 5–88°. There are a spread of Pr–C bond distances ranging from 2.46–2.81 Å. In the eighth Pr3+ site, Pr3+ is bonded to five C+3.81- atoms to form distorted PrC5 square pyramids that share corners with two equivalent PrC6 octahedra, corners with three PrC5 square pyramids, an edgeedge with one PrC6 octahedra, and edges with six PrC5 square pyramids. The corner-sharing octahedra tilt angles range from 1–91°. There are a spread of Pr–C bond distances ranging from 2.38–2.83 Å. In the ninth Pr3+ site, Pr3+ is bonded to five C+3.81- atoms to form distorted PrC5 square pyramids that share corners with two equivalent PrC6 octahedra, corners with three PrC5 square pyramids, an edgeedge with one PrC6 octahedra, and edges with six PrC5 square pyramids. The corner-sharing octahedra tilt angles range from 3–88°. There are a spread of Pr–C bond distances ranging from 2.47–2.85 Å. In the tenth Pr3+ site, Pr3+ is bonded to five C+3.81- atoms to form PrC5 square pyramids that share corners with three PrC5 square pyramids, an edgeedge with one PrC6 octahedra, and edges with six PrC5 square pyramids. There are a spread of Pr–C bond distances ranging from 2.68–2.74 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a square co-planar geometry to four C+3.81- atoms. There are two shorter (2.71 Å) and two longer (3.03 Å) Pr–C bond lengths. In the twelfth Pr3+ site, Pr3+ is bonded to five C+3.81- atoms to form distorted PrC5 square pyramids that share corners with three PrC5 square pyramids, an edgeedge with one PrC6 octahedra, and edges with six PrC5 square pyramids. There are a spread of Pr–C bond distances ranging from 2.71–2.76 Å. In the thirteenth Pr3+ site, Pr3+ is bonded to five C+3.81- atoms to form PrC5 square pyramids that share corners with three PrC5 square pyramids, an edgeedge with one PrC6 octahedra, and edges with six PrC5 square pyramids. There are a spread of Pr–C bond distances ranging from 2.63–2.74 Å. There are seven inequivalent B+1.71+ sites. In the first B+1.71+ site, B+1.71+ is bonded in a single-bond geometry to one C+3.81- atom. The B–C bond length is 1.45 Å. In the second B+1.71+ site, B+1.71+ is bonded in a linear geometry to two C+3.81- atoms. There is one shorter (1.46 Å) and one longer (1.48 Å) B–C bond length. In the third B+1.71+ site, B+1.71+ is bonded in a single-bond geometry to one C+3.81- atom. The B–C bond length is 1.47 Å. In the fourth B+1.71+ site, B+1.71+ is bonded in a linear geometry to two C+3.81- atoms. Both B–C bond lengths are 1.47 Å. In the fifth B+1.71+ site, B+1.71+ is bonded in a linear geometry to two C+3.81- atoms. Both B–C bond lengths are 1.47 Å. In the sixth B+1.71+ site, B+1.71+ is bonded in a bent 150 degrees geometry to two C+3.81- atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) B–C bond length. In the seventh B+1.71+ site, B+1.71+ is bonded in a bent 150 degrees geometry to two C+3.81- atoms. There is one shorter (1.46 Å) and one longer (1.47 Å) B–C bond length. There are thirteen inequivalent C+3.81- sites. In the first C+3.81- site, C+3.81- is bonded in a 1-coordinate geometry to five Pr3+ and one B+1.71+ atom. In the second C+3.81- site, C+3.81- is bonded in a distorted single-bond geometry to five Pr3+ and one B+1.71+ atom. In the third C+3.81- site, C+3.81- is bonded in a distorted single-bond geometry to five Pr3+ and one B+1.71+ atom. In the fourth C+3.81- site, C+3.81- is bonded to five Pr3+ and one B+1.71+ atom to form a mixture of distorted corner and edge-sharing CPr5B octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the fifth C+3.81- site, C+3.81- is bonded in a 1-coordinate geometry to four Pr3+ and one B+1.71+ atom. In the sixth C+3.81- site, C+3.81- is bonded to six Pr3+ atoms to form a mixture of corner and edge-sharing CPr6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh C+3.81- site, C+3.81- is bonded to five Pr3+ and one B+1.71+ atom to form distorted CPr5B octahedra that share corners with three CPr5B octahedra and edges with four CPr6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the eighth C+3.81- site, C+3.81- is bonded in a 1-coordinate geometry to five Pr3+ and one B+1.71+ atom. In the ninth C+3.81- site, C+3.81- is bonded to five Pr3+ and one B+1.71+ atom to form a mixture of distorted corner and edge-sharing CPr5B octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the tenth C+3.81- site, C+3.81- is bonded in a distorted bent 150 degrees geometry to five Pr3+ and two B+1.71+ atoms. In the eleventh C+3.81- site, C+3.81- is bonded to six Pr3+ atoms to form edge-sharing CPr6 octahedra. In the twelfth C+3.81- site, C+3.81- is bonded in a distorted single-bond geometry to five Pr3+ and one B+1.71+ atom. In the thirteenth C+3.81- site, C+3.81- is bonded in a 1-coordinate geometry to four Pr3+ and one B+1.71+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1676326
- Report Number(s):
- mp-1221234
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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