Materials Data on PrSc3(BO3)4 by Materials Project
PrSc3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Pr3+ is bonded to six O2- atoms to form distorted PrO6 pentagonal pyramids that share corners with six ScO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are four shorter (2.46 Å) and two longer (2.48 Å) Pr–O bond lengths. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent PrO6 pentagonal pyramids and edges with two ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.07–2.15 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two equivalent PrO6 pentagonal pyramids and edges with two equivalent ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Sc3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ 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:
- 1193331
- Report Number(s):
- mp-18677
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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