Materials Data on La7P12Pd17 by Materials Project

Abstract

La7Pd17P12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 11-coordinate geometry to nine Pd and six P atoms. There are a spread of La–Pd bond distances ranging from 3.18–3.41 Å. There are a spread of La–P bond distances ranging from 3.07–3.24 Å. In the second La site, La is bonded in a 12-coordinate geometry to ten Pd and six P atoms. There are a spread of La–Pd bond distances ranging from 3.20–3.50 Å. There are a spread of La–P bond distances ranging from 3.10–3.24 Å. In the third La site, La is bonded in a 8-coordinate geometry to ten Pd and six P atoms. There are a spread of La–Pd bond distances ranging from 3.22–3.42 Å. There are a spread of La–P bond distances ranging from 3.04–3.18 Å. In the fourth La site, La is bonded to ten Pd and six P atoms to form distorted LaP6Pd10 cuboctahedra that share edges with eight PdLa3P4Pd5 cuboctahedra, faces with two equivalent LaP6Pd10 cuboctahedra, and faces with two equivalent PdLa3P4Pd5 cuboctahedra. There are a spread of La–Pd bond distances ranging from 3.13–3.62 Å. There are two shorter (3.10 Å) and four longer (3.23 Å) La–P bond lengths. There are nine inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to three La, five Pd, and four P atoms. There are a spread of Pd–Pd bond distances ranging from 2.78–2.88 Å. There are a spread of Pd–P bond distances ranging from 2.36–2.66 Å. In the second Pd site, Pd is bonded in a 12-coordinate geometry to five La, three Pd, and four P atoms. There are one shorter (2.74 Å) and two longer (3.01 Å) Pd–Pd bond lengths. There are a spread of Pd–P bond distances ranging from 2.42–2.57 Å. In the third Pd site, Pd is bonded in a 12-coordinate geometry to four La, four Pd, and four P atoms. Both Pd–Pd bond lengths are 3.02 Å. There are a spread of Pd–P bond distances ranging from 2.46–2.62 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six La and three P atoms. There are one shorter (2.38 Å) and two longer (2.41 Å) Pd–P bond lengths. In the fifth Pd site, Pd is bonded to three La, five Pd, and four P atoms to form distorted PdLa3P4Pd5 cuboctahedra that share corners with three PdLa3P4Pd5 cuboctahedra, edges with two equivalent LaP6Pd10 cuboctahedra, a faceface with one LaP6Pd10 cuboctahedra, and faces with five PdLa3P4Pd5 cuboctahedra. There are two shorter (2.90 Å) and two longer (2.94 Å) Pd–Pd bond lengths. There are two shorter (2.50 Å) and two longer (2.59 Å) Pd–P bond lengths. In the sixth Pd site, Pd is bonded in a 12-coordinate geometry to three La, five Pd, and four P atoms. There are a spread of Pd–P bond distances ranging from 2.37–2.75 Å. In the seventh Pd site, Pd is bonded to four La, four Pd, and four P atoms to form distorted PdLa4P4Pd4 cuboctahedra that share corners with two equivalent PdLa4P4Pd4 cuboctahedra, edges with two equivalent LaP6Pd10 cuboctahedra, and faces with seven PdLa3P4Pd5 cuboctahedra. Both Pd–Pd bond lengths are 2.91 Å. There are a spread of Pd–P bond distances ranging from 2.47–2.58 Å. In the eighth Pd site, Pd is bonded in a 12-coordinate geometry to four La, four Pd, and four P atoms. Both Pd–Pd bond lengths are 2.86 Å. There are a spread of Pd–P bond distances ranging from 2.45–2.58 Å. In the ninth Pd site, Pd is bonded to four La, four equivalent Pd, and four equivalent P atoms to form a mixture of distorted face and corner-sharing PdLa4P4Pd4 cuboctahedra. All Pd–P bond lengths are 2.52 Å. There are six inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four La and five Pd atoms. In the second P site, P is bonded in a 9-coordinate geometry to four La and five Pd atoms. In the third P site, P is bonded in a 9-coordinate geometry to four La and five Pd atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four La and five Pd atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to three La and six Pd atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Pd atoms.