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Materials Data on TaCoB by Materials Project

TaCoB crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five Co and five B atoms. There are a spread of Ta–Co bond distances ranging from 2.65–2.77 Å. There are a spread of Ta–B bond distances ranging from 2.42–2.47 Å. In the second Ta site, Ta is bonded in a 12-coordinate geometry to seven Co and five B atoms. There are a spread of Ta–Co bond distances ranging from 2.57–2.69 Å. There are a spread of Ta–B bond distances ranging from 2.42–2.45 Å. In the third Ta site, Ta is bonded in a 11-coordinate geometry to six Co and five B atoms. There are two shorter (2.64 Å) and four longer (2.67 Å) Ta–Co bond lengths. There are four shorter (2.42 Å) and one longer (2.43 Å) Ta–B bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to six Ta, two equivalent Co, and four B atoms. Both Co–Co bond lengths are 2.50 Å. There are two shorter (2.11 Å) and two longer (2.26 Å) Co–B bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to six Ta, two Co, and four B atoms. Both Co–Co bond lengths are 2.42 Å. There are a spread of Co–B bond distances ranging from 2.15–2.32 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to six Ta, two equivalent Co, and four B atoms. There are two shorter (2.16 Å) and two longer (2.31 Å) Co–B bond lengths. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to five Ta and four Co atoms. In the second B site, B is bonded in a 9-coordinate geometry to six Ta and three Co atoms. In the third B site, B is bonded in a 9-coordinate geometry to three Ta and six Co atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ta3Co5B2 by Materials Project

Ta3Co5B2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Ta–Co bond lengths are 2.53 Å. In the second Ta site, Ta is bonded in a 1-coordinate geometry to ten Co and three equivalent B atoms. There are a spread of Ta–Co bond distances ranging from 2.64–2.76 Å. There are one shorter (2.46 Å) and two longer (2.51 Å) Ta–B bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Ta, four equivalent Co, and four equivalent B atoms to form distorted face-sharing CoTa4Co4B4 cuboctahedra. All Co–Co bond lengths are 2.42 Å. All Co–B bond lengths are 2.15 Å. In the second Co site, Co is bonded in a 4-coordinate geometry to six Ta, four Co, and two equivalent B atoms. There are one shorter (2.49 Å) and two longer (2.74 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.15 Å. B is bonded in a 9-coordinate geometry to three equivalent Ta and six Co atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ta11(Co52B15)2 by Materials Project

Ta11(Co52B15)2 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Ta–Co bond lengths are 2.44 Å. In the second Ta site, Ta is bonded in a distorted tetrahedral geometry to four Co atoms. All Ta–Co bond lengths are 2.44 Å. In the third Ta site, Ta is bonded in a distorted cuboctahedral geometry to twelve Co atoms. All Ta–Co bond lengths are 2.58 Å. There are sixteen inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to one Ta and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. In the second Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.52 Å. There are one shorter (2.09 Å) and one longer (2.10 Å) Co–B bond lengths. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.51 Å. Both Co–B bond lengths are 2.09 Å. In the fourth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.52 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Co–B bond lengths. In the fifth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.48 Å. Both Co–B bond lengths are 2.09 Å. In the sixth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.51 Å. Both Co–B bond lengths are 2.09 Å. In the seventh Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.48 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Co–B bond lengths. In the eighth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.51 Å. Both Co–B bond lengths are 2.09 Å. In the ninth Co site, Co is bonded in a 2-coordinate geometry to one Ta and two B atoms. Both Co–B bond lengths are 2.09 Å. In the tenth Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two B atoms. The Co–Co bond length is 2.51 Å. Both Co–B bond lengths are 2.09 Å. In the eleventh Co site, Co is bonded to one Ta and three B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. There are two shorter (2.08 Å) and one longer (2.10 Å) Co–B bond lengths. In the twelfth Co site, Co is bonded to one Ta and three B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. There are two shorter (2.07 Å) and one longer (2.08 Å) Co–B bond lengths. In the thirteenth Co site, Co is bonded to one Ta and three B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. There are two shorter (2.08 Å) and one longer (2.10 Å) Co–B bond lengths. In the fourteenth Co site, Co is bonded to one Ta and three B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. There are two shorter (2.08 Å) and one longer (2.10 Å) Co–B bond lengths. In the fifteenth Co site, Co is bonded to one Ta and three B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. There are one shorter (2.07 Å) and two longer (2.08 Å) Co–B bond lengths. In the sixteenth Co site, Co is bonded in a cuboctahedral geometry to twelve Co atoms. There are seven inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the second B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the third B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the fourth B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the fifth B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the sixth B site, B is bonded in a 8-coordinate geometry to eight Co atoms. In the seventh B site, B is bonded in a 8-coordinate geometry to eight Co atoms.

36 MATERIALS SCIENCE↗

Materials Data on Ta2(Co7B2)3 by Materials Project

Ta2(Co7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ta is bonded in a distorted tetrahedral geometry to four equivalent Co atoms. All Ta–Co bond lengths are 2.43 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a cuboctahedral geometry to twelve equivalent Co atoms. All Co–Co bond lengths are 2.51 Å. In the second Co site, Co is bonded to one Ta and three equivalent B atoms to form a mixture of edge and corner-sharing CoTaB3 tetrahedra. All Co–B bond lengths are 2.07 Å. In the third Co site, Co is bonded in a distorted bent 150 degrees geometry to one Co and two equivalent B atoms. Both Co–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Co atoms.

36 MATERIALS SCIENCE↗