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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CsPr2Cl7 by Materials Project

CsPr2Cl7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.30–4.06 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.48–4.15 Å. 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 2.83–2.99 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 2.75–3.09 Å. In the third 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 2.88–3.09 Å. There are ten inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Cs1+ and two Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Cs1+ 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 bent 150 degrees geometry to two equivalent Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two Cs1+ and two equivalent Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+ and three Pr3+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Cs1+ and three Pr3+ atoms. In the ninth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Pr3+ atoms. In the tenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two Cs1+ and two Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3PrCl6 by Materials Project

Cs3PrCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.72–4.11 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.45–3.87 Å. In the third Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.49–3.90 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 2.75–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in an octahedral geometry to six Cl1- atoms. There are two shorter (2.78 Å) and four longer (2.79 Å) Pr–Cl bond lengths. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Pr3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Pr3+ atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Pr3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Cs1+ and one Pr3+ atom to form distorted face-sharing ClCs4Pr square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Cs1+ and one Pr3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Cs1+ and one Pr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3PrCl6 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2PrCl5 by Materials Project

Cs2PrCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.79 Å. Pr3+ is bonded to seven Cl1- atoms to form distorted edge-sharing PrCl7 pentagonal bipyramids. There are a spread of Pr–Cl bond distances ranging from 2.79–2.92 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent Cs1+ and one Pr3+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one Pr3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent Cs1+ and one Pr3+ atom.

36 MATERIALS SCIENCE↗