Materials Data on RbSc(PO4)2 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1672480· OSTI ID:1672480

RbSc(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to eleven O atoms. There are a spread of Rb–O bond distances ranging from 2.99–3.63 Å. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.11 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 10–32°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one Sc, and one P atom. In the fourth O site, O is bonded in a single-bond geometry to three equivalent Rb and one P atom. In the fifth O site, O is bonded in a linear geometry to one Sc and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Rb, one Sc, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three equivalent Rb and one P atom.

• 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: 1672480
• Report Number(s): mp-1196883
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-P-Rb-Sc
RbSc(PO4)2
crystal structure