Materials Data on NaAs3(PbO3)4 by Materials Project

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

DOI:https://doi.org/10.17188/1707161· OSTI ID:1707161

NaAs3(PbO3)4 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–3.07 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four equivalent PbO6 pentagonal pyramids, corners with four equivalent AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.28–2.85 Å. In the second Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.03 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four equivalent PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of As–O bond distances ranging from 1.72–1.74 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Pb2+, and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Pb2+, and one As5+ 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: 1707161
• Report Number(s): mp-1220871
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Na-O-Pb
NaAs3(PbO3)4
crystal structure