Materials Data on Pr11C11Cl7 by Materials Project
Pr11C11Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eleven inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.62–2.85 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.31 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.61–2.81 Å. There are a spread of Pr–Cl bond distances ranging from 2.94–3.33 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.97 Å. There are a spread of Pr–Cl bond distances ranging from 3.04–3.23 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.43–2.69 Å. There are a spread of Pr–Cl bond distances ranging from 3.06–3.17 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.92 Å. There are a spread of Pr–Cl bond distances ranging from 2.97–3.23 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.98 Å. There are a spread of Pr–Cl bond distances ranging from 3.06–3.21 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.61–2.81 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.33 Å. In the eighth Pr3+ site, Pr3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted face and corner-sharing PrC5Cl3 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.42–2.78 Å. There are a spread of Pr–Cl bond distances ranging from 2.93–3.22 Å. In the ninth Pr3+ site, Pr3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted face and corner-sharing PrC5Cl3 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.42–2.77 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.22 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four C+2.36- and two Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.71 Å. There are one shorter (3.03 Å) and one longer (3.25 Å) Pr–Cl bond lengths. In the eleventh Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.42–2.71 Å. There are a spread of Pr–Cl bond distances ranging from 3.04–3.45 Å. There are eleven inequivalent C+2.36- sites. In the first C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. The C–C bond length is 1.35 Å. In the second C+2.36- site, C+2.36- is bonded to five Pr3+ and one C+2.36- atom to form a mixture of distorted edge and corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.36 Å. In the third C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. The C–C bond length is 1.34 Å. In the fourth C+2.36- site, C+2.36- is bonded to five Pr3+ and one C+2.36- atom to form distorted corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.35 Å. In the fifth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. In the sixth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. In the seventh C+2.36- site, C+2.36- is bonded to five Pr3+ and one C+2.36- atom to form distorted corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.35 Å. In the eighth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. In the ninth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. The C–C bond length is 1.33 Å. In the tenth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. In the eleventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms.