Materials Data on Pr10(B3C4)3 by Materials Project
Pr10B9C12 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.73–2.96 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.64–3.06 Å. In the third Pr3+ site, Pr3+ is bonded in a distorted hexagonal planar geometry to six C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.65–2.97 Å. In the fourth Pr3+ site, Pr3+ is bonded in a distorted hexagonal planar geometry to six C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.58–3.00 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five C+3.75- atoms. There are a spread of Pr–C bond distances ranging from 2.63–2.97 Å. There are five inequivalent B+1.67+ sites. In the first B+1.67+ site, B+1.67+ is bonded in a linear geometry to two C+3.75- atoms. Both B–C bond lengths are 1.46 Å. In the second B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.49 Å. In the third B+1.67+ site, B+1.67+ is bonded in a bent 150 degrees geometry to two equivalent C+3.75- atoms. Both B–C bond lengths are 1.48 Å. In the fourth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.46 Å. In the fifth B+1.67+ site, B+1.67+ is bonded in a single-bond geometry to one C+3.75- atom. The B–C bond length is 1.50 Å. There are six inequivalent C+3.75- sites. In the first C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four Pr3+ and two C+3.75- atoms. There is one shorter (1.36 Å) and one longer (1.37 Å) C–C bond length. In the second C+3.75- site, C+3.75- is bonded to five Pr3+ and one B+1.67+ atom to form a mixture of distorted corner and edge-sharing CPr5B octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the third C+3.75- site, C+3.75- is bonded in a distorted bent 150 degrees geometry to five Pr3+ and two B+1.67+ atoms. In the fourth C+3.75- site, C+3.75- is bonded in a 2-coordinate geometry to four Pr3+ and two B+1.67+ atoms. In the fifth C+3.75- site, C+3.75- is bonded to five Pr3+ and one C+3.75- atom to form a mixture of corner and edge-sharing CPr5C octahedra. The corner-sharing octahedra tilt angles range from 10–77°. In the sixth C+3.75- site, C+3.75- is bonded in a distorted single-bond geometry to five Pr3+, one B+1.67+, and one C+3.75- atom.