U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Na2CaSi10(H3O10)2 by Materials Project
Abstract
Na2CaSi10(H3O10)2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to four H+0.67+ and four O2- atoms. All Na–H bond lengths are 2.05 Å. There are two shorter (2.51 Å) and two longer (2.74 Å) Na–O bond lengths. Ca2+ is bonded to two equivalent H+0.67+ and six O2- atoms to form distorted CaH2O6 hexagonal bipyramids that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent SiO4 tetrahedra. Both Ca–H bond lengths are 2.11 Å. There are two shorter (2.61 Å) and four longer (2.91 Å) Ca–O bond lengths. There are three inequivalent Si+3.20+ sites. In the first Si+3.20+ site, Si+3.20+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the second Si+3.20+ site, Si+3.20+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one CaH2O6 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si+3.20+ site, Si+3.20+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaH2O6 hexagonal bipyramid and cornersmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1210899
- 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; Na2CaSi10(H3O10)2; Ca-H-Na-O-Si
- OSTI Identifier:
- 1682836
- DOI:
- https://doi.org/10.17188/1682836
Citation Formats
The Materials Project. Materials Data on Na2CaSi10(H3O10)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1682836.
The Materials Project. Materials Data on Na2CaSi10(H3O10)2 by Materials Project. United States. doi:https://doi.org/10.17188/1682836
The Materials Project. 2020.
"Materials Data on Na2CaSi10(H3O10)2 by Materials Project". United States. doi:https://doi.org/10.17188/1682836. https://www.osti.gov/servlets/purl/1682836. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1682836,
title = {Materials Data on Na2CaSi10(H3O10)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Na2CaSi10(H3O10)2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. Na1+ is bonded in a 8-coordinate geometry to four H+0.67+ and four O2- atoms. All Na–H bond lengths are 2.05 Å. There are two shorter (2.51 Å) and two longer (2.74 Å) Na–O bond lengths. Ca2+ is bonded to two equivalent H+0.67+ and six O2- atoms to form distorted CaH2O6 hexagonal bipyramids that share corners with four equivalent SiO4 tetrahedra and edges with four equivalent SiO4 tetrahedra. Both Ca–H bond lengths are 2.11 Å. There are two shorter (2.61 Å) and four longer (2.91 Å) Ca–O bond lengths. There are three inequivalent Si+3.20+ sites. In the first Si+3.20+ site, Si+3.20+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the second Si+3.20+ site, Si+3.20+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one CaH2O6 hexagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si+3.20+ site, Si+3.20+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaH2O6 hexagonal bipyramid and corners with four SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are three inequivalent H+0.67+ sites. In the first H+0.67+ site, H+0.67+ is bonded in a single-bond geometry to one Ca2+ atom. In the second H+0.67+ site, H+0.67+ is bonded in a bent 120 degrees geometry to two equivalent Na1+ atoms. In the third H+0.67+ site, H+0.67+ is bonded in a bent 120 degrees geometry to two equivalent Na1+ atoms. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Si+3.20+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Si+3.20+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two equivalent Si+3.20+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si+3.20+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+3.20+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si+3.20+ atoms.},
doi = {10.17188/1682836},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}