Materials Data on Zr3(AsO5)4 by Materials Project

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

DOI:https://doi.org/10.17188/1678554· OSTI ID:1678554

Zr3(AsO5)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with four AsO4 tetrahedra. There are four shorter (2.03 Å) and two longer (2.40 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.13 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 15–44°. There are a spread of As–O bond distances ranging from 1.70–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Zr and one As atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the fifth O site, O is bonded in a linear geometry to one Zr and one As atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one As atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Zr and one O atom. The O–O bond length is 1.23 Å. In the tenth O site, O is bonded in a single-bond geometry to one O 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: 1678554
• Report Number(s): mp-1178613
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-O-Zr
Zr3(AsO5)4
crystal structure