Materials Data on CuAsPb2SO9 by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1731275· OSTI ID:1731275

CuPb2AsSO9 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu1+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with two equivalent AsO4 tetrahedra, corners with two equivalent SO4 tetrahedra, and edges with two equivalent CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.83–2.58 Å. There are two inequivalent Pb3+ sites. In the first Pb3+ site, Pb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.46–3.01 Å. In the second Pb3+ site, Pb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–2.84 Å. As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of As–O bond distances ranging from 1.69–1.76 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There is two shorter (1.49 Å) and two longer (1.52 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu1+, two Pb3+, and one As5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cu1+, one Pb3+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cu1+ and one Pb3+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Pb3+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Pb3+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Pb3+ and one S6+ 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: 1731275
• Report Number(s): mp-1213421
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cu-O-Pb-S
CuAsPb2SO9
crystal structure