Materials Data on Na2YPCO7 by Materials Project

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

DOI:https://doi.org/10.17188/1297619· OSTI ID:1297619

Na2YCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.70 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Y3+, and one C4+ atom to form distorted corner-sharing ONa2YC trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Y3+, and one P5+ atom to form distorted corner-sharing ONa2YP 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: 1297619
• Report Number(s): mp-767462
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Na-O-P-Y
Na2YPCO7
crystal structure