Materials Data on RbPr(SeO4)2 by Materials Project

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

DOI:https://doi.org/10.17188/1759535· OSTI ID:1759535

RbPr(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 2.87–3.19 Å. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.76 Å. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.64–1.71 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, two equivalent Pr3+, and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Pr3+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+, one Pr3+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Rb1+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Pr3+, and one Se6+ 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: 1759535
• Report Number(s): mp-1209454
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
O-Pr-Rb-Se
RbPr(SeO4)2
crystal structure