Materials Data on Cd5(AsO5)4 by Materials Project

Dataset · Wed Apr 29 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1740948· OSTI ID:1740948

Cd5(AsO5)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with six AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.32 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four AsO4 tetrahedra. There are a spread of Cd–O bond distances ranging from 2.27–2.36 Å. In the third Cd site, Cd is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Cd–O bond distances ranging from 2.26–2.42 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 three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There is two shorter (1.72 Å) and two longer (1.74 Å) As–O bond length. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the third O site, O is bonded in a single-bond geometry to one Cd atom. In the fourth O site, O is bonded in a single-bond geometry to one As atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two Cd atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As atom. In the eighth O site, O is bonded in a trigonal planar geometry to two Cd and one As atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Cd and one As atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Cd and one As 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: 1740948
• Report Number(s): mp-1202822
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
As-Cd-O
Cd5(AsO5)4
crystal structure