Materials Data on Ta11(Co52B15)2 by Materials Project

Abstract

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.