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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3Pr by Materials Project

Rb3Pr is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Rb is bonded to eight equivalent Rb and four equivalent Pr atoms to form distorted RbRb8Pr4 cuboctahedra that share corners with four equivalent PrRb12 cuboctahedra, corners with fourteen equivalent RbRb8Pr4 cuboctahedra, edges with six equivalent PrRb12 cuboctahedra, edges with twelve equivalent RbRb8Pr4 cuboctahedra, faces with four equivalent PrRb12 cuboctahedra, and faces with sixteen equivalent RbRb8Pr4 cuboctahedra. There are a spread of Rb–Rb bond distances ranging from 4.42–4.74 Å. There are two shorter (4.56 Å) and two longer (4.58 Å) Rb–Pr bond lengths. Pr is bonded to twelve equivalent Rb atoms to form PrRb12 cuboctahedra that share corners with six equivalent PrRb12 cuboctahedra, corners with twelve equivalent RbRb8Pr4 cuboctahedra, edges with eighteen equivalent RbRb8Pr4 cuboctahedra, faces with eight equivalent PrRb12 cuboctahedra, and faces with twelve equivalent RbRb8Pr4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Pr by Materials Project

Rb3Pr is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted body-centered cubic geometry to four equivalent Rb and four equivalent Pr atoms. All Rb–Rb bond lengths are 4.47 Å. All Rb–Pr bond lengths are 4.47 Å. In the second Rb site, Rb is bonded in a body-centered cubic geometry to eight equivalent Rb atoms. Pr is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Pr(Cl3O)2 by Materials Project

Rb3Pr(OCl3)2 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Rb sites. In the first Rb site, Rb is bonded to six Cl atoms to form distorted face-sharing RbCl6 pentagonal pyramids. There are three shorter (3.34 Å) and three longer (3.73 Å) Rb–Cl bond lengths. In the second Rb site, Rb is bonded in a 8-coordinate geometry to one O and seven Cl atoms. The Rb–O bond length is 3.05 Å. There are a spread of Rb–Cl bond distances ranging from 3.17–3.75 Å. In the third Rb site, Rb is bonded in a distorted hexagonal planar geometry to six equivalent Cl atoms. All Rb–Cl bond lengths are 3.27 Å. Pr is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Pr–O bond lengths are 2.47 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–2.93 Å. O is bonded in a 2-coordinate geometry to one Rb, one Pr, and one Cl atom. The O–Cl bond length is 2.45 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one O atom. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one Pr atom. In the third Cl site, Cl is bonded in a 5-coordinate geometry to four equivalent Rb and one Pr atom. In the fourth Cl site, Cl is bonded to two Rb and two equivalent Pr atoms to form a mixture of edge and corner-sharing ClRb2Pr2 tetrahedra.

36 MATERIALS SCIENCE↗