Materials Data on Tb2Si3Pd by Materials Project

Tb2PdSi3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded to eight equivalent Si4- atoms to form TbSi8 hexagonal bipyramids that share corners with eight equivalent TbSi8 hexagonal bipyramids, edges with four equivalent TbSi12 cuboctahedra, edges with four equivalent TbSi8 hexagonal bipyramids, faces with two equivalent TbSi12 cuboctahedra, and faces with two equivalent TbSi8 hexagonal bipyramids. There are four shorter (3.06 Å) and four longer (3.16 Å) Tb–Si bond lengths. In the second Tb4+ site, Tb4+ is bonded to twelve equivalent Si4- atoms to form TbSi12 cuboctahedra that share edges with twelve equivalent TbSi8 hexagonal bipyramids, faces with two equivalent TbSi12 cuboctahedra, and faces with six equivalent TbSi8 hexagonal bipyramids. There are six shorter (3.07 Å) and six longer (3.09 Å) Tb–Si bond lengths. Pd4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Pd–Si bond lengths are 2.41 Å. Si4- is bonded in a 1-coordinate geometry to six Tb4+, one Pd4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.36 Å.