Materials Data on Cd5(NO8)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1753141· OSTI ID:1753141

Cd5(NO8)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Cd5(NO8)2 sheets oriented in the (1, 0, 0) direction. there are three inequivalent Cd sites. In the first Cd site, Cd is bonded in a distorted hexagonal planar geometry to six O atoms. There are two shorter (2.19 Å) and four longer (2.32 Å) Cd–O bond lengths. In the second Cd site, Cd is bonded to six O atoms to form a mixture of distorted edge and corner-sharing CdO6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Cd–O bond distances ranging from 2.21–2.51 Å. In the third Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with four equivalent CdO6 octahedra and a cornercorner with one OCd3O tetrahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Cd–O bond distances ranging from 2.17–2.57 Å. N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are six inequivalent O sites. In the first O site, O is bonded to three Cd and one O atom to form OCd3O tetrahedra that share a cornercorner with one CdO6 octahedra and an edgeedge with one OCd3O tetrahedra. The corner-sharing octahedral tilt angles are 67°. The O–O bond length is 1.31 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to three Cd atoms. In the third O site, O is bonded in a trigonal non-coplanar geometry to three Cd atoms. In the fourth O site, O is bonded in an L-shaped geometry to one Cd and one N atom. In the fifth O site, O is bonded in a single-bond geometry to one N atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cd and 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: 1753141
• Report Number(s): mp-1182217
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-N-O
Cd5(NO8)2
crystal structure