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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on TbCO3 by Materials Project

TbCO3 is Potassium chlorate-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Tb4+ sites. In the first Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.63 Å. In the second Tb4+ site, Tb4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Tb–O bond distances ranging from 2.31–2.57 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.42 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.41 Å) C–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Tb4+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Tb4+ and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Tb4+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Tb4+ and one C2+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb4+ and one C2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Tb4+ and one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbCo3 by Materials Project

TbCo3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to twelve Co atoms. There are a spread of Tb–Co bond distances ranging from 2.87–3.10 Å. In the second Tb site, Tb is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.87 Å) and twelve longer (3.18 Å) Tb–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded to five Tb and seven Co atoms to form a mixture of edge, face, and corner-sharing CoTb5Co7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.42–2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Tb and six equivalent Co atoms. In the third Co site, Co is bonded to six equivalent Tb and six equivalent Co atoms to form CoTb6Co6 cuboctahedra that share corners with twelve equivalent CoTb5Co7 cuboctahedra, edges with six equivalent CoTb6Co6 cuboctahedra, and faces with eighteen equivalent CoTb5Co7 cuboctahedra.

36 MATERIALS SCIENCE↗