Materials Data on K3Sm(BO3)2 by Materials Project
K3Sm(BO3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.63–3.13 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.74–3.11 Å. Sm3+ is bonded to seven O2- atoms to form corner-sharing SmO7 pentagonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.36–2.47 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.40 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, two equivalent Sm3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Sm3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five K1+, one Sm3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+, one Sm3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent K1+, one Sm3+, and one B3+ 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:
- 1270928
- Report Number(s):
- mp-559574
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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