Materials Data on KNa2Y(Si2O5)3 by Materials Project

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

DOI:https://doi.org/10.17188/1268663· OSTI ID:1268663

KNa2Y(Si2O5)3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.23 Å. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.57 Å. Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. There are two shorter (2.26 Å) and four longer (2.29 Å) Y–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Na1+, one Y3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two equivalent Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ 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: 1268663
• Report Number(s): mp-555155
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
K-Na-O-Si-Y
KNa2Y(Si2O5)3
crystal structure