Materials Data on Ba10Pr5Nb(Sn2O15)2 by Materials Project
Ba10Pr5Nb(Sn2O15)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.86–3.14 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.41 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.41 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.41 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.39 Å. There are three inequivalent Pr+3.80+ sites. In the first Pr+3.80+ site, Pr+3.80+ is bonded to six O2- atoms to form PrO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five SnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are five shorter (2.34 Å) and one longer (2.41 Å) Pr–O bond lengths. In the second Pr+3.80+ site, Pr+3.80+ is bonded to six O2- atoms to form PrO6 octahedra that share a cornercorner with one NbO6 octahedra and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Pr–O bond distances ranging from 2.34–2.42 Å. In the third Pr+3.80+ site, Pr+3.80+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four SnO6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are four shorter (2.34 Å) and two longer (2.41 Å) Pr–O bond lengths. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedral tilt angles are 14°. All Nb–O bond lengths are 2.02 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. All Sn–O bond lengths are 2.09 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are five shorter (2.09 Å) and one longer (2.10 Å) Sn–O bond lengths. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Pr+3.80+, and one Sn4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Pr+3.80+, and one Sn4+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Sn4+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Ba2+, one Pr+3.80+, and one Sn4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Nb5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, and one Nb5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Ba2+, one Pr+3.80+, 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:
- 1284602
- Report Number(s):
- mp-691043
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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