Materials Data on Na2YC(OF)3 by Materials Project

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

DOI:https://doi.org/10.17188/1271090· OSTI ID:1271090

Na2Y(CO3)F3 crystallizes in the orthorhombic Pbca 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 two O2- and four F1- atoms. There are one shorter (2.31 Å) and one longer (2.50 Å) Na–O bond lengths. There are a spread of Na–F bond distances ranging from 2.22–2.53 Å. In the second Na1+ site, Na1+ is bonded to four O2- and two F1- atoms to form distorted edge-sharing NaO4F2 octahedra. There are a spread of Na–O bond distances ranging from 2.27–2.66 Å. There are one shorter (2.33 Å) and one longer (2.46 Å) Na–F bond lengths. Y3+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of Y–O bond distances ranging from 2.40–2.51 Å. There are a spread of Y–F bond distances ranging from 2.32–2.40 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.33 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Y3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded to two Na1+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Y2 tetrahedra. In the second F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Y3+ atoms. In the third F1- site, F1- is bonded to two Na1+ and two equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing FNa2Y2 tetrahedra.

• 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: 1271090
• Report Number(s): mp-559833
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-F-Na-O-Y
Na2YC(OF)3
crystal structure