Materials Data on Na2TiSiO5 by Materials Project

Dataset · Wed Jul 22 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1269092· OSTI ID:1269092

Na2TiSiO5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, corners with two TiO5 trigonal bipyramids, edges with two equivalent NaO6 octahedra, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of Na–O bond distances ranging from 2.36–2.49 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, edges with four equivalent NaO6 octahedra, and edges with two equivalent TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Na–O bond distances ranging from 2.47–2.70 Å. In the third 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 2.24–2.76 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with four NaO6 octahedra. The corner-sharing octahedra tilt angles range from 69–71°. There are a spread of Ti–O bond distances ranging from 1.73–1.99 Å. In the second Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent NaO6 octahedra, corners with four equivalent SiO4 tetrahedra, and edges with two equivalent NaO6 octahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Ti–O bond distances ranging from 1.72–2.02 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six NaO6 octahedra and corners with four TiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 62–74°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ti4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one Ti4+ atom.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1269092
• Report Number(s): mp-555976
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Na-O-Si-Ti
Na2TiSiO5
crystal structure