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DOE OSTI · 1743834

Materials Data on RbPr2Cl7 by Materials Project

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Abstract

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.

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36 MATERIALS SCIENCECl-Pr-Rbcrystal structureRbPr2Cl7

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2020-04-29. Materials Data on RbPr2Cl7 by Materials Project. https://doi.org/10.17188/1743834

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36 MATERIALS SCIENCE↗