Title: Materials Data on Na3Y(Si2O5)3 by Materials Project

Abstract

Na3YSi6O15 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.61 Å. In the second Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 square pyramids that share corners with four equivalent SiO4 tetrahedra, an edgeedge with one YO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.56–2.69 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent NaO5 square pyramids. There are two shorter (2.27 Å) and four longer (2.29 Å) Y–O bond lengths. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with six SiO4 tetrahedra. All Y–O bond lengths are 2.28 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedramore » that share a cornercorner with one YO6 octahedra, corners with two equivalent NaO5 square pyramids, 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 1.59–1.68 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, corners with three SiO4 tetrahedra, and an edgeedge with one NaO5 square pyramid. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the third 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 1.60–1.66 Å. In the fourth 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 1.60–1.66 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Na1+, one Y3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Y3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Y3+, and one Si4+ atom.« less

Authors:

The Materials Project

Publication Date:

2020-04-30

Other Number(s):

mp-1221246

DOE Contract Number:  

AC02-05CH11231; EDCBEE

Research Org.:

Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:

MIT; UC Berkeley; Duke; U Louvain

Subject:

36 MATERIALS SCIENCE

Keywords:

crystal structure; Na3Y(Si2O5)3; Na-O-Si-Y

OSTI Identifier:

1738002

DOI:

https://doi.org/10.17188/1738002