Materials Data on BaNa4Ti2Si10(BO15)2 by Materials Project
Na4BaTi2Si10(BO15)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.93 Å. In the second 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 2.29–2.88 Å. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.02 Å. Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share edges with three SiO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.98–2.02 Å. B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of B–O bond distances ranging from 1.44–1.56 Å. There are five 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 BO4 tetrahedra and corners with two SiO4 tetrahedra. 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 five O2- atoms to form distorted SiO5 trigonal bipyramids that share corners with three SiO4 tetrahedra, an edgeedge with one BO4 tetrahedra, and an edgeedge with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–2.01 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one TiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, a cornercorner with one SiO5 trigonal bipyramid, and an edgeedge with one TiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with two equivalent SiO5 trigonal bipyramids, and an edgeedge with one TiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one B3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Si4+ atoms. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and two Si4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one B3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted L-shaped geometry to one Na1+, one Ba2+, one B3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one B3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ba2+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ba2+, one Ti4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, 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:
- 1283965
- Report Number(s):
- mp-684696
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
Similar Records
Materials Data on NaYTi2(SiO5)2 by Materials Project
Materials Data on Ca10TaTi8Al(SiO5)10 by Materials Project