Incommensurate Modulation and Luminescence in the CaGd2(1-x)Eu2x(MoO4)4(1-y)(WO4)4y (0≤x≤1, 0≤y≤1) Red Phosphors
Authors:Morozov, Vladimir A.; Bertha, Anne; Meert, Katrien W.; Van Rompaey, Senne; Batuk, Dmitry; Martinez, Gerardo T.; Van Aert, Sandra; Smet, Philippe F.; Raskina, Maria V.; Poelman, Dirk; Abakumov, Artem M.; Hadermann, Joke
Journal:Chemistry of Materials 25 4387-4395 (2013)
DOI:https://dx.doi.org/10.1021/cm402729r
B-IncStrDB ID: wvN7XnFcFEl Entry date: 2021-12-22 Last revision: 2021-12-22
I
Chemical data
Common Name: Ca0.25Eu0.5WO4 [ Help ]
Formula moiety: (Ca2+)0.25,(Eu3+)0.5,(MoO4 2-) [ Help ]
Structural Formula: Ca0.25Eu0.5WO4 [ Help ]
Formula analytical: Ca0.25Eu0.5WO4 [ Help ]
Formula (IUPAC): Ca0.25Eu0.5WO4 [ Help ]
Structural Formula Sum: Ca0.25 Eu0.5 O4 W1 [ Help ]
Formula weight: 333.8 Da [ Help ]
Crystallographic data and experimental details
Crystal system: monoclinic [ Help ]
Superspace group name: I2/b(αβ0)00 [ Help ]
Symmetry operations of the superspace group: (Show/hide table) [ Help ]
| Operation code | Operation in algebraic form |
|---|---|
| 1 | x1,x2,x3,x4 |
| 2 | -x1,-x2+1/2,x3,-x4 |
| 3 | -x1,-x2,-x3,-x4 |
| 4 | x1,x2+1/2,-x3,x4 |
| 5 | x1+1/2,x2+1/2,x3+1/2,x4 |
| 6 | -x1+1/2,-x2,x3+1/2,-x4 |
| 7 | -x1+1/2,-x2+1/2,-x3+1/2,-x4 |
| 8 | x1+1/2,x2,-x3+1/2,x4 |
a: 5.2365(2) Å [ Help ]
b: 5.2629(2) Å [ Help ]
c: 11.4547(4) Å [ Help ]
α: 90 ° [ Help ]
β: 90 ° [ Help ]
γ: 91.152(2) ° [ Help ]
Volume: 315.62(2) Å3 [ Help ]
Modulation dimension: 1 [ Help ]
Measured independent wave vectors: (Show/hide table) [ Help ]
| Wave vector id | q_x | q_y | q_z |
|---|---|---|---|
| 1 | 0.561516 | -1.229056 | 0.000000 |
Z: 4 [ Help ]
Cell measurement temperature: 293 K [ Help ]
μ: 0 mm-1 [ Help ]
Refinement details
Total nb. of reflections: 457 [ Help ]
Nb. of observed reflections: 457 [ Help ]
Intense reflections threshold: I>0σ(I) [ Help ]
Refinement based on: F [ Help ]
R(obs): 0.1791 [ Help ]
wR(obs): 0.2597 [ Help ]
R(all): 0.1791 [ Help ]
wR(all): 0.2597 [ Help ]
S(all): 21.97 [ Help ]
S(obs): 21.97 [ Help ]
Nb. of reflections: 457 [ Help ]
Nb. of parameters: 8 [ Help ]
Number of restraints: 2 [ Help ]
Number of constraints: 2 [ Help ]
Weighting scheme: sigma [ Help ]
Weighting scheme remarks: w=1/(σ2(F)+0.0001F2) [ Help ]
Δ/σ(max): 0.0090 [ Help ]
Δ/σ(mean): 0.0030 [ Help ]
Extinction method: none [ Help ]
Structural Information
Average Structure: (Show/hide table) [ Help ]
| Atom site label | Atom symbol | x | y | z | ADP type | Uiso/equiv | Symmetry multiplicity | Occupancy | Coords from (d)iffraction or (c)alculated | Coords restraints or constraints | Disordered cluster | Disordered group |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Ca1 | Ca | 0.5 | 0.25 | 0.8681(17) | Uiso | 0 | 8 | 0.0625 | d | . | . | . |
| Ca2 | Ca | 0.5 | 0.25 | 0.8681(17) | Uiso | 0 | 8 | 0.0625 | d | . | . | . |
| Eu | Eu | 0.5 | 0.25 | 0.8681(17) | Uiso | 0 | 4 | 0.5 | d | . | . | . |
| W | W | 0.5 | 0.25 | 0.3798(10) | Uiso | 0 | 4 | 1 | d | . | . | . |
| O1 | O | 0.363(3) | 0.028(3) | 0.284(2) | Uiso | 0 | 8 | 1 | d | . | . | . |
| O2 | O | 0.272(3) | 0.365(4) | 0.473(2) | Uiso | 0 | 8 | 1 | d | . | . | . |
Occupation crenel coefficients: (Show/hide table) [ Help ]
| Atom site label | Center (x0) | Width |
|---|---|---|
| Ca1 | 0.6875 | 0.125 |
| Ca2 | 0.3125 | 0.125 |
| Eu | 0 | 0.5 |