Materials Data on Ba3NaY3(Si3O10)2 by Materials Project
NaBa3Y3(Si3O10)2 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.69 Å. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–2.86 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.30 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven O2- atoms to form distorted YO7 pentagonal bipyramids that share corners with three SiO4 tetrahedra and edges with two SiO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.26–2.52 Å. In the second Y3+ site, Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.82 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent YO7 pentagonal bipyramids and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.71 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one YO7 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one YO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Y3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one Y3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+ and two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, two Y3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Y3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Y3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Y3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ba2+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Y3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ba2+, and one Si4+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1350712
- Report Number(s):
- mp-1019523
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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