U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na3SrLaZnSi6O17 by Materials Project
Abstract
Na3SrLaZnSi6O17 is Esseneite-derived structured and crystallizes in the orthorhombic Pcca 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 2.42–2.76 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.59 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.80 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.77 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Zn–O bond length. There are three 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 ZnO4 tetrahedramore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-13726
- 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; Na3SrLaZnSi6O17; La-Na-O-Si-Sr-Zn
- OSTI Identifier:
- 1189732
- DOI:
- https://doi.org/10.17188/1189732
Citation Formats
The Materials Project. Materials Data on Na3SrLaZnSi6O17 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1189732.
The Materials Project. Materials Data on Na3SrLaZnSi6O17 by Materials Project. United States. doi:https://doi.org/10.17188/1189732
The Materials Project. 2020.
"Materials Data on Na3SrLaZnSi6O17 by Materials Project". United States. doi:https://doi.org/10.17188/1189732. https://www.osti.gov/servlets/purl/1189732. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1189732,
title = {Materials Data on Na3SrLaZnSi6O17 by Materials Project},
author = {The Materials Project},
abstractNote = {Na3SrLaZnSi6O17 is Esseneite-derived structured and crystallizes in the orthorhombic Pcca 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 2.42–2.76 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.59 Å. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.80 Å. La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.77 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.97 Å) and two longer (1.99 Å) Zn–O bond length. There are three 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 ZnO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one ZnO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 62°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent NaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–74°. There is one shorter (1.60 Å) and three longer (1.67 Å) Si–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one La3+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded to one Na1+, one La3+, one Zn2+, and one Si4+ atom to form distorted corner-sharing ONaLaZnSi tetrahedra. In the fourth O2- site, O2- is bonded to one Na1+, one Sr2+, one Zn2+, and one Si4+ atom to form distorted corner-sharing ONaSrZnSi tetrahedra. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+, one Sr2+, and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+, one La3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Sr2+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one La3+, and one Si4+ atom.},
doi = {10.17188/1189732},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}