Materials Data on Nd4(SBr2)3 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1268621· OSTI ID:1268621

Nd4(SBr2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four S2- and four Br1- atoms. There are a spread of Nd–S bond distances ranging from 2.83–2.88 Å. There are a spread of Nd–Br bond distances ranging from 3.03–3.54 Å. In the second Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Br1- atoms. There are one shorter (2.79 Å) and one longer (2.81 Å) Nd–S bond lengths. There are a spread of Nd–Br bond distances ranging from 2.98–3.22 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. In the second S2- site, S2- is bonded to four equivalent Nd3+ atoms to form a mixture of distorted corner and edge-sharing SNd4 tetrahedra. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to three equivalent Nd3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three equivalent Nd3+ atoms.

• 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: 1268621
• Report Number(s): mp-555088
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Br-Nd-S
Nd4(SBr2)3
crystal structure