Materials Data on CaSiSnO5 by Materials Project

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

DOI:https://doi.org/10.17188/1283737· OSTI ID:1283737

CaSnSiO5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.77 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Sn–O bond distances ranging from 1.98–2.14 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–53°. All Si–O bond lengths are 1.66 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+, one Sn4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Sn4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two equivalent Sn4+ atoms.

• 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: 1283737
• Report Number(s): mp-6809
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Ca-O-Si-Sn
CaSiSnO5
crystal structure