Materials Data on Na2NdPCO7 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1297731· OSTI ID:1297731

Na2NdCPO7 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 2.27–2.74 Å. Nd3+ is bonded to seven O2- atoms to form distorted NdO7 hexagonal pyramids that share corners with two equivalent NdO7 hexagonal pyramids, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Nd–O bond distances ranging from 2.35–2.72 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 to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent NdO7 hexagonal pyramids and an edgeedge with one NdO7 hexagonal pyramid. 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 Nd3+, and one C4+ atom to form distorted ONa2NdC trigonal pyramids that share corners with three equivalent ONa2NdP tetrahedra and edges with two equivalent ONa2NdC trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Na1+, one Nd3+, and one C4+ atom to form distorted ONa2NdC trigonal pyramids that share corners with three equivalent ONa2NdP tetrahedra and edges with two equivalent ONa2NdC trigonal pyramids. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Na1+, two equivalent Nd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Nd3+, and one P5+ atom to form distorted corner-sharing ONa2NdP 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: 1297731
• Report Number(s): mp-767606
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
C-Na-Nd-O-P
Na2NdPCO7
crystal structure