Materials Data on Na5ScH4(C2O7)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1199936· OSTI ID:1199936

Na5ScH4(C2O7)2 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.69 Å. In the second Na1+ site, Na1+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Na–O bond lengths are 2.32 Å. Sc3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.23 Å) and four longer (2.25 Å) Sc–O bond lengths. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sc3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Sc3+, and one C4+ atom.

• 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: 1199936
• Report Number(s): mp-24144
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-H-Na-O-Sc
Na5ScH4(C2O7)2
crystal structure