Materials Data on SrTiNb2Bi2PbO12 by Materials Project
SrTiNb2PbBi2O12 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with four equivalent PbO12 cuboctahedra, a faceface with one PbO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are four shorter (2.75 Å) and eight longer (2.79 Å) Sr–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two NbO6 octahedra, corners with four equivalent TiO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is five shorter (1.97 Å) and one longer (2.01 Å) Ti–O bond length. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with four equivalent PbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Nb–O bond distances ranging from 1.90–2.27 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent NbO6 octahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. Pb2+ is bonded to twelve O2- atoms to form PbO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with four equivalent PbO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with four equivalent PbO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.78–2.90 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.33 Å) and four longer (2.92 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are four shorter (2.32 Å) and four longer (2.95 Å) Bi–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ti4+, one Nb5+, and four equivalent Pb2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+, one Ti4+, and one Nb5+ atom. In the third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Sr2+ and two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and four equivalent Bi3+ atoms. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nb5+ and four equivalent Bi3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent Ti4+, and two equivalent Pb2+ atoms.
- 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:
- 1683246
- Report Number(s):
- mp-1217801
- Country of Publication:
- United States
- Language:
- English
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