Materials Data on Nd23Cd4Ir7 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1748083· OSTI ID:1748083

Nd23Ir7Cd4 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are nine inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Ir and two Cd atoms. Both Nd–Ir bond lengths are 2.89 Å. There are one shorter (3.65 Å) and one longer (3.67 Å) Nd–Cd bond lengths. In the second Nd site, Nd is bonded in a distorted T-shaped geometry to three Ir atoms. There are two shorter (2.96 Å) and one longer (3.00 Å) Nd–Ir bond lengths. In the third Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two Ir and two equivalent Cd atoms. There are one shorter (2.85 Å) and one longer (2.89 Å) Nd–Ir bond lengths. Both Nd–Cd bond lengths are 3.64 Å. In the fourth Nd site, Nd is bonded in a 3-coordinate geometry to three Ir and three Cd atoms. There are two shorter (2.92 Å) and one longer (2.94 Å) Nd–Ir bond lengths. There are two shorter (3.56 Å) and one longer (3.59 Å) Nd–Cd bond lengths. In the fifth Nd site, Nd is bonded in a 3-coordinate geometry to two equivalent Ir and one Cd atom. Both Nd–Ir bond lengths are 3.62 Å. The Nd–Cd bond length is 3.36 Å. In the sixth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ir atoms. All Nd–Ir bond lengths are 2.93 Å. In the seventh Nd site, Nd is bonded in a 2-coordinate geometry to four Ir and one Cd atom. There are two shorter (2.89 Å) and two longer (3.61 Å) Nd–Ir bond lengths. The Nd–Cd bond length is 3.40 Å. In the eighth Nd site, Nd is bonded in a 4-coordinate geometry to two Ir and two equivalent Cd atoms. There are one shorter (3.46 Å) and one longer (3.60 Å) Nd–Ir bond lengths. Both Nd–Cd bond lengths are 3.43 Å. In the ninth Nd site, Nd is bonded in a 3-coordinate geometry to three equivalent Ir and three equivalent Cd atoms. All Nd–Ir bond lengths are 2.91 Å. All Nd–Cd bond lengths are 3.57 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms. In the second Ir site, Ir is bonded in a 6-coordinate geometry to eight Nd atoms. In the third Ir site, Ir is bonded in a 6-coordinate geometry to nine Nd atoms. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded to nine Nd and three equivalent Cd atoms to form face-sharing CdNd9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å. In the second Cd site, Cd is bonded to nine Nd and three Cd atoms to form a mixture of distorted face and corner-sharing CdNd9Cd3 cuboctahedra. Both Cd–Cd bond lengths are 3.22 Å.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1748083
• Report Number(s): mp-1210787
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-Ir-Nd
Nd23Cd4Ir7
crystal structure