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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Rb3Nd by Materials Project

Rb3Nd 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 Nd atoms. All Rb–Rb bond lengths are 4.47 Å. All Rb–Nd 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. Nd is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Nd by Materials Project

Rb3Nd is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted square co-planar geometry to eight equivalent Rb and four equivalent Nd atoms. All Rb–Rb bond lengths are 4.66 Å. All Rb–Nd bond lengths are 4.35 Å. In the second Rb site, Rb is bonded to eight Rb and four equivalent Nd atoms to form RbRb8Nd4 cuboctahedra that share corners with twelve equivalent RbRb8Nd4 cuboctahedra, edges with eight equivalent RbRb8Nd4 cuboctahedra, edges with eight equivalent NdRb12 cuboctahedra, faces with four equivalent NdRb12 cuboctahedra, and faces with ten equivalent RbRb8Nd4 cuboctahedra. All Rb–Rb bond lengths are 4.35 Å. All Rb–Nd bond lengths are 4.66 Å. Nd is bonded to twelve Rb atoms to form NdRb12 cuboctahedra that share corners with four equivalent NdRb12 cuboctahedra, edges with eight equivalent NdRb12 cuboctahedra, edges with sixteen equivalent RbRb8Nd4 cuboctahedra, faces with four equivalent NdRb12 cuboctahedra, and faces with eight equivalent RbRb8Nd4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb3Nd(Cl3O)2 by Materials Project

Rb3Nd(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 (3.37 Å) and three longer (3.63 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 3.12 Å. There are a spread of Rb–Cl bond distances ranging from 3.16–3.84 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 3.25 Å. Nd is bonded in a 2-coordinate geometry to two equivalent O and six Cl atoms. Both Nd–O bond lengths are 2.47 Å. There are a spread of Nd–Cl bond distances ranging from 2.83–2.91 Å. O is bonded in a 1-coordinate geometry to one Rb and one Nd atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Rb atoms. In the second Cl site, Cl is bonded in a 5-coordinate geometry to four Rb and one Nd atom. In the third Cl site, Cl is bonded in a 3-coordinate geometry to four equivalent Rb and one Nd atom. In the fourth Cl site, Cl is bonded to two Rb and two equivalent Nd atoms to form a mixture of corner and edge-sharing ClRb2Nd2 tetrahedra.

36 MATERIALS SCIENCE↗