RbCa(2)Nb(3)O(10) from X-ray powder data.

Rubidium dicalcium triniobate(V), RbCa(2)Nb(3)O(10), has been synthesized by solid-state reaction and its crystal structure refined from X-ray powder diffraction data using Rietveld analysis. The compound is a three-layer perovskite Dion-Jacobson phase with the perovskite-like slabs derived by termination of the three-dimensional CaNbO(3) perovskite structure along the ab plane. The rubidium ions (4/mmm symmetry) are located in the inter-stitial space.

Related literature

For the synthesis of RbCa2Nb3O10, see: Dion et al. (1981 ▶). For related three-layer Dion–Jacobson analogues, see: CsCa2Nb3O10 (Dion et al., 1984 ▶); RbSr2Nb3O10 (Thangadurai et al., 2001 ▶); KCa2Nb3O10 (Fukuoka et al., 2000 ▶). For the application of Dion–Jacobson phases, see: Thangadurai et al. (2001 ▶); Li et al. (2007 ▶); Ida et al. (2008 ▶); Compton & Osterloh (2009 ▶). For properties of RbCa2Nb3O10, see: Thangadurai & Weppner (2001 ▶, 2004 ▶); Byeon et al. (2003 ▶).

Experimental

Crystal data

RbCa2Nb3O10

M = 604.34

Tetragonal,

a = 3.85865 (6) Å

c = 14.9108 (3) Å

V = 222.01 (1) Å3

Z = 1

Cu Kα radiation

T = 298 K

Specimen shape: flat sheet

10 × 15 × 1 mm

Specimen prepared at 1423 K

Particle morphology: plate-like, white

Data collection

PANalytical X’pert PRO diffractometer

Specimen mounting: packed powder pellet

Specimen mounted in reflection mode

Scan method: continuous

2θmin = 10.0, 2θmax = 110.0°

Increment in 2θ = 0.02°

Refinement

R p = 0.035

R wp = 0.053

R exp = 0.008

S = 2.54

Wavelength of incident radiation: 1.54178 Å

Profile function: pseudo-Voigt

238 reflections

26 parameters

Preferred orientation correction: March–Dollase (Dollase, 1986 ▶) AXIS 1 Ratio = 0.95964, h = k = 0, l = 1; correction range: min = 0.94007, max = 1.13156

Data collection: X’pert Data Collector (PANalytical, 2003 ▶); cell refinement: GSAS (Larson & Von Dreele, 2000 ▶) and EXPGUI (Toby, 2001 ▶); data reduction: X’pert Data Collector; method used to solve structure: coordinates taken from an isotypic compound (Thangadurai et al., 2001 ▶); program(s) used to refine structure: GSAS and EXPGUI; molecular graphics: VESTA (Momma & Izumi, 2008 ▶); software used to prepare material for publication: publCIF (Westrip, 2009 ▶).

Crystal structure: contains datablocks I, global. DOI: 10.1107/S1600536809018157/br2107sup1.cif

Rietveld powder data: contains datablocks I. DOI: 10.1107/S1600536809018157/br2107Isup2.rtv

Additional supplementary materials: crystallographic information; 3D view; checkCIF report

RbCa2Nb3O10	Dx = 4.520 Mg m−3
Mr = 604.34	Cu Kα radiation, λ = 1.54178 Å
Tetragonal, P4/mmm	T = 298 K
Hall symbol: -P 4 2	Particle morphology: plate-like
a = 3.85865 (6) Å	white
c = 14.9108 (3) Å	flat sheet, 10 × 15 mm
V = 222.01 (1) Å3	Specimen preparation: Prepared at 1423 K
Z = 1

PANalytical X'pert PRO diffractometer	Data collection mode: reflection
Radiation source: sealed tube	Scan method: continuous
graphite	2θmin = 10.01°, 2θmax = 109.99°, 2θstep = 0.02°
Specimen mounting: packed powder pellet

Refinement on F2	? data points
Least-squares matrix: full	Profile function: pseudo-Voigt
Rp = 0.035	26 parameters
Rwp = 0.053	0 restraints
Rexp = 0.008	w = 1/[σ2(Fo2) + (0.0677P)2] where P = (Fo2 + 2Fc2)/3
R(F2) = 0.08530	(Δ/σ)max = 0.020
χ2 = 6.452	Preferred orientation correction: March–Dollase (Dollase, 1986) AXIS 1 Ratio= 0.95964, h = k = 0, l = 1. Prefered orientation correction range: min = 0.94007, Max = 1.13156

	x	y	z	Uiso*/Ueq
Rb1	0.5	0.5	0.5	0.0433 (8)*
Ca1	0.5	0.5	0.14706 (19)	0.0281 (8)*
Nb1	0.0	0.0	0.0	0.0127 (6)*
Nb2	0.0	0.0	0.28537 (8)	0.0134 (5)*
O1	0.0	0.5	0.0	0.0716 (14)*
O2	0.0	0.0	0.1258 (5)	0.0716 (14)*
O3	0.0	0.5	0.2599 (4)	0.0716 (14)*
O4	0.0	0.0	0.3960 (6)	0.0716 (14)*

Rb1—O4	3.138 (4)	Ca1—O3	2.560 (4)
Rb1—O4i	3.138 (4)	Ca1—O3ii	2.560 (4)
Rb1—O4ii	3.138 (4)	Ca1—O3viii	2.560 (4)
Rb1—O4iii	3.138 (4)	Ca1—O3ix	2.560 (4)
Rb1—O4iv	3.138 (4)	Nb1—O1x	1.929320 (30)
Rb1—O4v	3.138 (4)	Nb1—O1	1.929320 (30)
Rb1—O4vi	3.138 (4)	Nb1—O1xi	1.929320 (30)
Rb1—O4vii	3.138 (4)	Nb1—O1viii	1.929320 (30)
Ca1—O1	2.9207 (22)	Nb1—O2	1.877 (7)
Ca1—O1ii	2.9207 (22)	Nb1—O2xii	1.877 (7)
Ca1—O1viii	2.9207 (22)	Nb2—O2	2.379 (7)
Ca1—O1ix	2.9207 (22)	Nb2—O3x	1.9663 (11)
Ca1—O2	2.7468 (9)	Nb2—O3	1.9663 (11)
Ca1—O2i	2.7468 (9)	Nb2—O3xi	1.9663 (11)
Ca1—O2ii	2.7468 (9)	Nb2—O3viii	1.9663 (11)
Ca1—O2iii	2.7468 (9)	Nb2—O4	1.650 (8)
O1x—Nb1—O1	180.0	O1viii—Nb1—O2xii	90.0
O1x—Nb1—O1xi	90.0	O2—Nb1—O2xii	180.0
O1x—Nb1—O1viii	90.0	O3x—Nb2—O3	157.75 (32)
O1x—Nb1—O2	90.0	O3x—Nb2—O3xi	87.87 (6)
O1x—Nb1—O2xii	90.0	O3x—Nb2—O3viii	87.87 (6)
O1—Nb1—O1xi	90.0	O3x—Nb2—O4	101.12 (16)
O1—Nb1—O1viii	90.0	O3—Nb2—O3xi	87.87 (6)
O1—Nb1—O2	90.0	O3—Nb2—O3viii	87.87 (6)
O1—Nb1—O2xii	90.0	O3—Nb2—O4	101.12 (16)
O1xi—Nb1—O1viii	180.0	O3xi—Nb2—O3viii	157.75 (32)
O1xi—Nb1—O2	90.0	O3xi—Nb2—O4	101.12 (16)
O1xi—Nb1—O2xii	90.0	O3viii—Nb2—O4	101.12 (16)
O1viii—Nb1—O2	90.0