Materials Data on Na3SrTiNb3O12 by Materials Project
Na3SrTiNb3O12 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.55–2.91 Å. In the second Na1+ site, Na1+ is bonded in a 12-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.57–2.91 Å. In the third Na1+ site, Na1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Na–O bond distances ranging from 2.59–2.87 Å. Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share faces with two equivalent TiO6 octahedra and faces with six NbO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.12 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–13°. There is four shorter (1.98 Å) and two longer (2.00 Å) Ti–O bond length. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent TiO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–13°. There are two shorter (2.00 Å) and four longer (2.01 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are four shorter (2.00 Å) and two longer (2.01 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 6–22°. There are two shorter (2.01 Å) and four longer (2.02 Å) Nb–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Sr2+, and two Nb5+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Sr2+, and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, and two Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to three Na1+, one Sr2+, one Ti4+, and one Nb5+ 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:
- 1283344
- Report Number(s):
- mp-677431
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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