Materials Data on CaZnSiO5 by Materials Project

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

DOI:https://doi.org/10.17188/1704522· OSTI ID:1704522

CaZnSiO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.83 Å. Zn is bonded to four O atoms to form ZnO4 tetrahedra that share corners with two equivalent ZnO4 tetrahedra and corners with four equivalent SiO4 tetrahedra. There is three shorter (1.97 Å) and one longer (1.98 Å) Zn–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent ZnO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. There are five inequivalent O sites. In the first O site, O is bonded in an L-shaped geometry to two equivalent Ca atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zn, and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, two equivalent Zn, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zn, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ca 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: 1704522
• Report Number(s): mp-1105632
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-O-Si-Zn
CaZnSiO5
crystal structure