Materials Data on Zn3Ag(AsO4)3 by Materials Project

Dataset · Sun May 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1719607· OSTI ID:1719607

AgZn3(AsO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag3+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.26 Å) and two longer (2.36 Å) Ag–O bond lengths. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.05–2.21 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six AsO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.99–2.22 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–59°. There is two shorter (1.72 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–64°. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zn2+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one As5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Ag3+, one Zn2+, and one As5+ atom to form a mixture of distorted edge and corner-sharing OZnAg2As 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: 1719607
• Report Number(s): mp-1197075
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ag-As-O-Zn
Zn3Ag(AsO4)3
crystal structure