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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb2PrCl5 by Materials Project

Rb2PrCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.33–3.61 Å. Pr3+ is bonded to seven Cl1- atoms to form edge-sharing PrCl7 pentagonal bipyramids. There are a spread of Pr–Cl bond distances ranging from 2.80–2.90 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Rb1+ and one Pr3+ atom. In the third Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one Pr3+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb4Pr trigonal bipyramids. In the fourth Cl1- site, Cl1- is bonded to four equivalent Rb1+ and one Pr3+ atom to form a mixture of distorted corner, edge, and face-sharing ClRb4Pr trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3PrCl6 by Materials Project

(Rb)2RbPrCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight rubidium molecules and one RbPrCl6 framework. In the RbPrCl6 framework, Rb1+ is bonded to six equivalent Cl1- atoms to form RbCl6 octahedra that share corners with six equivalent PrCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–Cl bond lengths are 3.12 Å. Pr3+ is bonded to six equivalent Cl1- atoms to form PrCl6 octahedra that share corners with six equivalent RbCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–Cl bond lengths are 2.75 Å. Cl1- is bonded in a linear geometry to one Rb1+ and one Pr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Rb3PrCl6 by Materials Project

Rb3PrCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.52–3.92 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.24–3.78 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.31–3.81 Å. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.74–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.76–2.79 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pr3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pr3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pr3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Pr3+ atom to form distorted face-sharing ClRb4Pr square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Pr3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Pr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbPr2Cl7 by Materials Project

RbPr2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.20–3.43 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to three Cl1- atoms. There are one shorter (3.36 Å) and two longer (3.60 Å) Rb–Cl bond lengths. There are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.84–3.00 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.74–3.08 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Pr–Cl bond distances ranging from 2.84–3.42 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to two Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to three Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two equivalent Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Rb1+ and three Pr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Rb1+ and two Pr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two Pr3+ atoms.

36 MATERIALS SCIENCE↗