Materials Data on La4TaCo33 by Materials Project

Abstract

La4TaCo33 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to one Ta and eighteen Co atoms. The La–Ta bond length is 3.20 Å. There are a spread of La–Co bond distances ranging from 3.00–3.38 Å. In the second La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.03–3.27 Å. In the third La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.01–3.27 Å. In the fourth La site, La is bonded in a 10-coordinate geometry to nineteen Co atoms. There are a spread of La–Co bond distances ranging from 3.00–3.26 Å. Ta is bonded in a 1-coordinate geometry to one La and thirteen Co atoms. There are a spread of Ta–Co bond distances ranging from 2.39–2.71 Å. There are twenty-one inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two La and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.65 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.73 Å. In the third Co site, Co is bonded to two La and ten Co atoms to form distorted CoLa2Co10 cuboctahedra that share corners with fourteen CoLa3TaCo8 cuboctahedra, edges with two CoLa3TaCo8 cuboctahedra, and faces with fourteen CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.67 Å. In the fourth Co site, Co is bonded to two La, one Ta, and nine Co atoms to form distorted CoLa2TaCo9 cuboctahedra that share corners with twelve CoLa3Co9 cuboctahedra, edges with four CoLa3Co9 cuboctahedra, and faces with twelve CoLa3TaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.40–2.69 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.38–2.76 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to two La and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.66 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.56 Å. In the eighth Co site, Co is bonded to two La and ten Co atoms to form CoLa2Co10 cuboctahedra that share corners with fourteen CoLa3TaCo8 cuboctahedra, edges with eight CoLa3Co9 cuboctahedra, and faces with ten CoLa3TaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.58 Å. In the ninth Co site, Co is bonded in a 12-coordinate geometry to two La, one Ta, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.39–2.54 Å. In the tenth Co site, Co is bonded to two La and ten Co atoms to form CoLa2Co10 cuboctahedra that share corners with sixteen CoLa3TaCo8 cuboctahedra, edges with seven CoLa3Co9 cuboctahedra, and faces with twelve CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.41–2.59 Å. In the eleventh Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with sixteen CoLa3TaCo8 cuboctahedra, edges with eight CoLa3Co9 cuboctahedra, and faces with nine CoLa3TaCo8 cuboctahedra. There are two shorter (2.50 Å) and one longer (2.60 Å) Co–Co bond lengths. In the twelfth Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with seventeen CoLa3Co9 cuboctahedra, edges with nine CoLa3TaCo8 cuboctahedra, and faces with twelve CoLa3Co9 cuboctahedra. There are two shorter (2.49 Å) and one longer (2.59 Å) Co–Co bond lengths. In the thirteenth Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with fourteen CoLa3Co9 cuboctahedra, edges with six CoLa3TaCo8 cuboctahedra, and faces with thirteen CoLa3Co9 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.50–2.58 Å. In the fourteenth Co site, Co is bonded to three La and nine Co atoms to form CoLa3Co9 cuboctahedra that share corners with fifteen CoLa3Co9 cuboctahedra, edges with seven CoLa3Co9 cuboctahedra, and faces with twelve CoLa3TaCo8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.49–2.56 Å. In the fifteenth Co site, Co is bonded to three La and nine Co atoms to form a mixture of edge, corner, and face-sharing CoLa3Co9 cuboctahedra. The Co–Co bond length is 2.60 Å. In the sixteenth Co site, Co is bonded to three La, one Ta, and eight Co atoms to form distorted CoLa3TaCo8 cuboctahedra that share corners with seventeen CoLa3Co9 cuboctahedra, edges with five CoLa3TaCo8 cuboctahedra, and faces with twelve CoLa3TaCo8 cuboctahedra. In the seventeenth Co site, Co is bonded to three La, one Ta, and eight Co atoms to form distorted CoLa3TaCo8 cuboctahedra that share corners with fifteen CoLa3TaCo8 cuboctahedra, edges with seven CoLa3Co9 cuboctahedra, and faces with ten CoLa3TaCo8 cuboctahedra. In the eighteenth Co site, Co is bonded to three La and nine Co atoms to form a mixture of edge, corner, and face-sharing CoLa3Co9 cuboctahedra. The Co–Co bond length is 2.58 Å. In the nineteenth Co site, Co is bonded in a 2-coordinate geometry to one La and thirteen Co atoms. The Co–Co bond length is 2.33 Å. In the twentieth Co site, Co is bonded in a 2-coordinate geometry to one La and thirteen Co atoms. In the twenty-first Co site, Co is bonded in a 1-coordinate geometry to one La, one Ta, and twelve Co atoms.