Materials Data on RbNd(SO6)2 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1723322· OSTI ID:1723322

RbNd(SO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.37 Å. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.70 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.53 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Rb and one O atom. The O–O bond length is 1.26 Å. In the second O site, O is bonded in a single-bond geometry to one Rb and one S atom. In the third O site, O is bonded in a distorted water-like geometry to one Nd and one S atom. In the fourth O site, O is bonded in a linear geometry to one Nd and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Nd and one S atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Rb and one Nd atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two equivalent Rb, one Nd, and one S atom. In the eighth O site, O is bonded in a distorted water-like geometry to one Nd and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two equivalent Rb, one Nd, and one S atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two O atoms. The O–O bond length is 1.31 Å. In the twelfth O site, O is bonded in a water-like geometry to one Nd and one O 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: 1723322
• Report Number(s): mp-1210470
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Nd-O-Rb-S
RbNd(SO6)2
crystal structure