Materials Data on RbIn(PO4)2 by Materials Project

Dataset · Thu Sep 03 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1758783· OSTI ID:1758783

RbIn(PO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.27 Å. In is bonded to six O atoms to form InO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.16–2.22 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 InO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There is two shorter (1.54 Å) and two longer (1.56 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 InO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two equivalent Rb, one In, and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to one Rb, one In, and one P atom. In the third O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one P atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Rb, one In, and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Rb, one In, and one P atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one In and one P atom. In the eighth O site, O is bonded in a single-bond geometry to one 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: 1758783
• Report Number(s): mp-1203914
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
In-O-P-Rb
RbIn(PO4)2
crystal structure