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DOE OSTI2020

Materials Data on NdB2Ru3 by Materials Project

NdRu3B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Nd, twelve equivalent Ru, and six equivalent B atoms. Both Nd–Nd bond lengths are 3.05 Å. All Nd–Ru bond lengths are 3.18 Å. All Nd–B bond lengths are 3.22 Å. Ru is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent B atoms. All Ru–B bond lengths are 2.22 Å. B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(BRu)4 by Materials Project

Nd(RuB)4 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. Nd3+ is bonded to twelve equivalent B3- atoms to form distorted NdB12 cuboctahedra that share corners with twelve equivalent RuB5 trigonal bipyramids, edges with twelve equivalent NdB12 cuboctahedra, edges with four equivalent RuB5 trigonal bipyramids, and faces with twelve equivalent RuB5 trigonal bipyramids. There are a spread of Nd–B bond distances ranging from 3.01–3.23 Å. Ru+2.25+ is bonded to five equivalent B3- atoms to form distorted RuB5 trigonal bipyramids that share corners with three equivalent NdB12 cuboctahedra, corners with eight equivalent RuB5 trigonal bipyramids, an edgeedge with one NdB12 cuboctahedra, edges with six equivalent RuB5 trigonal bipyramids, and faces with three equivalent NdB12 cuboctahedra. There are a spread of Ru–B bond distances ranging from 2.17–2.31 Å. B3- is bonded in a 6-coordinate geometry to three equivalent Nd3+, five equivalent Ru+2.25+, and one B3- atom. The B–B bond length is 1.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(BRu)2 by Materials Project

Nd(RuB)2 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Nd2+ is bonded to six equivalent B3- atoms to form distorted NdB6 octahedra that share corners with four equivalent NdB6 octahedra, corners with twelve equivalent RuB4 tetrahedra, edges with four equivalent NdB6 octahedra, and edges with six equivalent RuB4 tetrahedra. The corner-sharing octahedral tilt angles are 23°. There are two shorter (2.90 Å) and four longer (3.06 Å) Nd–B bond lengths. Ru2+ is bonded to four equivalent B3- atoms to form distorted RuB4 tetrahedra that share corners with six equivalent NdB6 octahedra, corners with six equivalent RuB4 tetrahedra, edges with three equivalent NdB6 octahedra, and edges with three equivalent RuB4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–95°. There are two shorter (2.09 Å) and two longer (2.16 Å) Ru–B bond lengths. B3- is bonded in a 7-coordinate geometry to three equivalent Nd2+ and four equivalent Ru2+ atoms.

36 MATERIALS SCIENCE↗