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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr5C2Cl9 by Materials Project

Pr5C2Cl9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.91–3.41 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to two C3- and six Cl1- atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.87–3.24 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C3- and six Cl1- atoms. The Pr–C bond length is 2.34 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.12 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two C3- and seven Cl1- atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.84–3.47 Å. In the fifth Pr3+ site, Pr3+ is bonded to one C3- and six Cl1- atoms to form a mixture of distorted edge and corner-sharing PrCCl6 pentagonal bipyramids. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Cl bond distances ranging from 2.83–3.14 Å. There are two inequivalent C3- sites. In the first C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. The C–C bond length is 1.45 Å. In the second C3- site, C3- is bonded in a 5-coordinate geometry to four Pr3+ and one C3- atom. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 3-coordinate geometry to four Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted see-saw-like geometry to four Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a trigonal planar geometry to three Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted linear geometry to four Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4C2Cl5 by Materials Project

Pr4C2Cl5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to one C+3.50- and six equivalent Cl1- atoms. The Pr–C bond length is 2.28 Å. There are four shorter (2.90 Å) and two longer (3.40 Å) Pr–Cl bond lengths. In the second Pr3+ site, Pr3+ is bonded to four equivalent C+3.50- and four Cl1- atoms to form a mixture of distorted face, edge, and corner-sharing PrC4Cl4 hexagonal bipyramids. All Pr–C bond lengths are 2.68 Å. There are two shorter (2.98 Å) and two longer (3.00 Å) Pr–Cl bond lengths. C+3.50- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.50- atom. The C–C bond length is 1.41 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a square co-planar geometry to four equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3CCl5 by Materials Project

Pr3CCl5 is Baddeleyite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Pr–C bond length is 2.33 Å. There are a spread of Pr–Cl bond distances ranging from 2.88–3.26 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one C4- and six Cl1- atoms. The Pr–C bond length is 2.32 Å. There are a spread of Pr–Cl bond distances ranging from 2.82–3.39 Å. In the third Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent C4- and five Cl1- atoms. There are one shorter (2.43 Å) and one longer (2.45 Å) Pr–C bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.97–3.43 Å. C4- is bonded to four Pr3+ atoms to form CPr4 tetrahedra that share corners with three equivalent ClPr4 tetrahedra, an edgeedge with one CPr4 tetrahedra, and an edgeedge with one ClPr4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded to four Pr3+ atoms to form distorted ClPr4 tetrahedra that share corners with three equivalent CPr4 tetrahedra, an edgeedge with one CPr4 tetrahedra, and an edgeedge with one ClPr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗