Materials Data on La(CoP3)20 by Materials Project

Abstract

La(CoP3)20 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La is bonded to twelve P atoms to form LaP12 cuboctahedra that share corners with eight PCo2P2 tetrahedra and faces with eight CoP6 octahedra. There are four shorter (2.98 Å) and eight longer (3.02 Å) La–P bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded to six P atoms to form CoP6 octahedra that share corners with six CoP6 octahedra, corners with six PCo2P2 tetrahedra, and a faceface with one LaP12 cuboctahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Co–P bond distances ranging from 2.23–2.25 Å. In the second Co site, Co is bonded to six P atoms to form CoP6 octahedra that share corners with six CoP6 octahedra and corners with twelve PCo2P2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are five shorter (2.23 Å) and one longer (2.24 Å) Co–P bond lengths. In the third Co site, Co is bonded to six P atoms to form CoP6 octahedra that share corners with six CoP6 octahedra and corners with twelve PCo2P2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.23 Å) and two longer (2.24 Å) Co–P bond lengths. In the fourth Co site, Co is bonded to six P atoms to form CoP6 octahedra that share corners with six CoP6 octahedra, corners with four PCo2P2 tetrahedra, and faces with two equivalent LaP12 cuboctahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are two shorter (2.24 Å) and four longer (2.26 Å) Co–P bond lengths. In the fifth Co site, Co is bonded to six P atoms to form CoP6 octahedra that share corners with six CoP6 octahedra and corners with ten PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Co–P bond distances ranging from 2.22–2.24 Å. In the sixth Co site, Co is bonded to six P atoms to form CoP6 octahedra that share corners with six CoP6 octahedra and corners with twelve PCo2P2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.23 Å) and three longer (2.24 Å) Co–P bond lengths. There are twenty inequivalent P sites. In the first P site, P is bonded to two Co and two P atoms to form distorted PCo2P2 tetrahedra that share a cornercorner with one LaP12 cuboctahedra, corners with four CoP6 octahedra, and corners with seven PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are one shorter (2.27 Å) and one longer (2.30 Å) P–P bond lengths. In the second P site, P is bonded to two Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the third P site, P is bonded to two Co and two equivalent P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the fourth P site, P is bonded to two Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. The P–P bond length is 2.26 Å. In the fifth P site, P is bonded in a 2-coordinate geometry to one La, two Co, and two P atoms. The P–P bond length is 2.30 Å. In the sixth P site, P is bonded in a 2-coordinate geometry to one La, two Co, and two equivalent P atoms. There are one shorter (2.27 Å) and one longer (2.34 Å) P–P bond lengths. In the seventh P site, P is bonded to two Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the eighth P site, P is bonded to two Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the ninth P site, P is bonded to two Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. The P–P bond length is 2.34 Å. In the tenth P site, P is bonded to two Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with seven PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. The P–P bond length is 2.32 Å. In the eleventh P site, P is bonded to two equivalent Co and two P atoms to form distorted PCo2P2 tetrahedra that share a cornercorner with one LaP12 cuboctahedra, corners with four equivalent CoP6 octahedra, and corners with ten PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are one shorter (2.26 Å) and one longer (2.32 Å) P–P bond lengths. In the twelfth P site, P is bonded to two equivalent Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four equivalent CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the thirteenth P site, P is bonded to two equivalent Co and two equivalent P atoms to form distorted PCo2P2 tetrahedra that share corners with four equivalent CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the fourteenth P site, P is bonded to two equivalent Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four equivalent CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.33 Å) P–P bond lengths. In the fifteenth P site, P is bonded in a 2-coordinate geometry to one La, two equivalent Co, and two P atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) P–P bond lengths. In the sixteenth P site, P is bonded to two equivalent Co and two P atoms to form distorted PCo2P2 tetrahedra that share a cornercorner with one LaP12 cuboctahedra, corners with four CoP6 octahedra, and corners with four PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. In the seventeenth P site, P is bonded to two equivalent Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. In the eighteenth P site, P is bonded to two equivalent Co and two equivalent P atoms to form distorted PCo2P2 tetrahedra that share corners with four equivalent CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. In the nineteenth P site, P is bonded to two equivalent Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. In the twentieth P site, P is bonded in a 2-coordinate geometry to one La, two equivalent Co, and two P atoms.