DOI: 10.17188/1699837
title: Materials Data on Pr14C14Cl9 by Materials Project

description: Pr14C14Cl9 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are fourteen inequivalent Pr3+ sites. In the first 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 2.42–2.96 Å. There are a spread of Pr–Cl bond distances ranging from 2.95–3.28 Å. In the second 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 2.41–2.94 Å. There are a spread of Pr–Cl bond distances ranging from 2.94–3.25 Å. In the third Pr3+ site, Pr3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted corner and face-sharing PrC5Cl3 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.43–2.76 Å. There are a spread of Pr–Cl bond distances ranging from 2.89–3.24 Å. In the fourth 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 2.62–2.84 Å. There are two shorter (2.96 Å) and one longer (3.27 Å) Pr–Cl bond lengths. In the fifth 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 2.44–2.72 Å. There are a spread of Pr–Cl bond distances ranging from 3.10–3.24 Å. In the sixth 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 2.62–2.85 Å. There are a spread of Pr–Cl bond distances ranging from 2.93–3.27 Å. In the seventh 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 2.44–2.72 Å. There are a spread of Pr–Cl bond distances ranging from 3.09–3.24 Å. In the eighth 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 2.42–3.02 Å. There are a spread of Pr–Cl bond distances ranging from 3.01–3.22 Å. In the ninth Pr3+ site, Pr3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted corner and face-sharing PrC5Cl3 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.44–2.77 Å. There are a spread of Pr–Cl bond distances ranging from 2.92–3.25 Å. In the tenth 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 2.40–2.98 Å. There are a spread of Pr–Cl bond distances ranging from 3.02–3.22 Å. In the eleventh 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 2.59–2.82 Å. There are two shorter (2.99 Å) and one longer (3.36 Å) Pr–Cl bond lengths. In the twelfth 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 2.42–2.75 Å. There are a spread of Pr–Cl bond distances ranging from 3.05–3.45 Å. In the thirteenth 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 2.41–2.73 Å. There are a spread of Pr–Cl bond distances ranging from 3.04–3.46 Å. In the fourteenth 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 2.60–2.80 Å. There are a spread of Pr–Cl bond distances ranging from 2.94–3.33 Å. There are fourteen 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 1.34 Å. In the second 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 third 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 fourth 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 fifth 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 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 octahedra tilt angles range from 66–67°. The C–C bond length is 1.35 Å. In the eighth 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 67°. The C–C bond length is 1.35 Å. 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. In the tenth 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 octahedra tilt angles range from 66–67°. The C–C bond length is 1.35 Å. 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. In the twelfth 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 thirteenth 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 fourteenth 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 nine 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 rectangular see-saw-like geometry to four Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 5-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 rectangular see-saw-like geometry to four Pr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six Pr3+ atoms.