Materials Data on Cd5(SiO5)2 by Materials Project

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

DOI:https://doi.org/10.17188/1728032· OSTI ID:1728032

Cd5(SiO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Cd sites. In the first Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four CdO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–71°. There are a spread of Cd–O bond distances ranging from 2.25–2.42 Å. In the second Cd site, Cd is bonded to six O atoms to form CdO6 octahedra that share corners with four equivalent CdO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with four CdO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Cd–O bond distances ranging from 2.25–2.41 Å. In the third Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with eight CdO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with two CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–71°. There are a spread of Cd–O bond distances ranging from 2.24–2.47 Å. In the fourth Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with eight CdO6 octahedra, corners with three equivalent SiO4 tetrahedra, edges with two CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–71°. There are a spread of Cd–O bond distances ranging from 2.25–2.45 Å. In the fifth Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six CdO6 octahedra, corners with two SiO4 tetrahedra, edges with three CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Cd–O bond distances ranging from 2.23–2.53 Å. In the sixth Cd site, Cd is bonded to six O atoms to form distorted CdO6 octahedra that share corners with six CdO6 octahedra, corners with two SiO4 tetrahedra, edges with three CdO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Cd–O bond distances ranging from 2.23–2.54 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CdO6 octahedra and edges with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with six CdO6 octahedra and edges with three CdO6 octahedra. The corner-sharing octahedra tilt angles range from 50–61°. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom. 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 distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to three Cd atoms. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cd and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Cd and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Cd and one Si 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: 1728032
• Report Number(s): mp-1182036
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Cd-O-Si
Cd5(SiO5)2
crystal structure