Materials Data on La2Ni12P5 by Materials Project

Abstract

La2Ni12P5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven P atoms. There are a spread of La–P bond distances ranging from 3.08–3.15 Å. In the second La site, La is bonded in a 8-coordinate geometry to fourteen Ni and four P atoms. There are a spread of La–Ni bond distances ranging from 2.99–3.50 Å. There are two shorter (3.01 Å) and two longer (3.03 Å) La–P bond lengths. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.32 Å. In the second Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.28 Å. In the third Ni site, Ni is bonded in a distorted trigonal planar geometry to one La and three P atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to one La and three P atoms. There are one shorter (2.27 Å) and two longer (2.30 Å) Ni–P bond lengths. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent La and two P atoms. There are one shorter (2.19 Å) and one longer (2.29 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent La and two P atoms. There are one shorter (2.20 Å) and one longer (2.29 Å) Ni–P bond lengths. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to one La and four P atoms. There are a spread of Ni–P bond distances ranging from 2.22–2.41 Å. In the eighth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.20–2.42 Å. In the ninth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent La and three equivalent P atoms. There are one shorter (2.20 Å) and two longer (2.33 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to two equivalent La and three P atoms. There are one shorter (2.19 Å) and two longer (2.32 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a 3-coordinate geometry to one La and three P atoms. There are one shorter (2.14 Å) and two longer (2.33 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded in a 3-coordinate geometry to one La and three P atoms. There are one shorter (2.17 Å) and two longer (2.32 Å) Ni–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three La and six Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent La and seven Ni atoms.