Materials Data on KBa2DyBi2O9 by Materials Project
K2Ba4Dy2(BiO6)3Bi crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional and consists of one bismuth molecule and one K2Ba4Dy2(BiO6)3 framework. In the K2Ba4Dy2(BiO6)3 framework, K1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.59 Å) and three longer (3.18 Å) K–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent O2- atoms. All Ba–O bond lengths are 2.48 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.58 Å) and three longer (2.67 Å) Ba–O bond lengths. Dy3+ is bonded to six O2- atoms to form corner-sharing DyO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.27 Å) and three longer (2.43 Å) Dy–O bond lengths. There are two inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Bi–O bond lengths are 2.09 Å. In the second Bi5+ site, Bi5+ is bonded in a trigonal non-coplanar geometry to three equivalent O2- atoms. All Bi–O bond lengths are 2.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Dy3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ba2+ and one Bi5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+, one Ba2+, and one Dy3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Bi5+ atoms.
- 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:
- 1283130
- Report Number(s):
- mp-676664
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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