Materials Data on Na5Nd4Ge4O16F by Materials Project

Dataset · Sat Jul 18 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1653065· OSTI ID:1653065

Na5Nd4Ge4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 10-coordinate geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.61 Å) and four longer (3.01 Å) Na–O bond lengths. Both Na–F bond lengths are 2.87 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.75 Å. Nd3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Nd–O bond distances ranging from 2.35–2.63 Å. The Nd–F bond length is 2.63 Å. Ge4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Ge–O bond distances ranging from 1.77–1.79 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Nd3+, one Ge4+, and one F1- atom. The O–F bond length is 2.90 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Nd3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two equivalent Nd3+, one Ge4+, and one F1- atom. The O–F bond length is 2.72 Å. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Na1+, one Nd3+, and one Ge4+ atom. F1- is bonded in a 6-coordinate geometry to two equivalent Na1+, four equivalent Nd3+, and eight O2- 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: 1653065
• Report Number(s): mp-1192544
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
F-Ge-Na-Nd-O
Na5Nd4Ge4O16F
crystal structure