# Fileset

[printcif_SrLaGaO4.pdf](https://mdr.nims.go.jp/filesets/4d2585c9-7c0a-4089-86f2-fbd9b54236a4/download)

## Creator

[Yukinori Koyama](https://orcid.org/0000-0002-7090-4430), Hidekazu Ikeno, Masamichi Harada, Shiro Funahashi, [Takashi Takeda](https://orcid.org/0000-0003-2510-4562), Naoto Hirosaki

## Rights

Creative Commons BY Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Rapid discovery of new Eu2+-activated phosphors with a designed luminescence color using a data-driven approach](https://mdr.nims.go.jp/datasets/135a07a6-821d-4480-8f76-44d867b2e074)

## Fulltext

research papers1publCIFTitleEnter author details here Abstract  Table 1Experimental details Crystal dataChemical formula GaLaO4SrMr 360.25Crystal system, space groupTetragonal, I4/mmmTemperature (K) 301a, c (Å) 3.8423 (1), 12.6752 (5)V (Å3) 187.13 (1)Z 2Radiation type Mo Kαµ (mm−1) 32.42Crystal size (mm) 0.01 × 0.01 × 0.004Data collectionDiffractometer ROD, Synergy Custom system, HyPix-Arc 150Absorption correction Multi-scan CrysAlis PRO 1.171.42.30a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.Tmin, Tmax 0.887, 1.000No. of measured, independent andobserved [I > 2σ(I)] reflections5418, 169, 162 Rint 0.027(sin θ/λ)max (Å−1) 0.831RefinementR[F2 > 2σ(F2)], wR(F2), S 0.007, 0.015, 1.33No. of reflections 169No. of parameters 13Δρmax, Δρmin (e Å−3) 0.54, −0.57Computer programs: CrysAlis PRO 1.171.42.30a (Rigaku OD, 2021), SHELXT (Sheldrick, 2015), SHELXL 2018/3 (Sheldrick, 2015), Olex2 1.5-ac5-023 (Dolomanov et al., 2009). research papers2publCIFAcknowledgementsFunding informationReferencesDolomanov, O. V., Bourhis, L. J., Gildea, R. J., Howard, J. A. K. & Puschmann, H. (2009). J. Appl. Cryst. 42, 339-341.Sheldrick, G. M. (2015). Acta Cryst. A71, 3-8.Sheldrick, G. M. (2015). Acta Cryst. C71, 3-8.Figure 1 supporting informationsup-1publCIFsupporting informationTitleComputing detailsData collection: CrysAlis PRO 1.171.42.30a (Rigaku OD, 2021); cell refinement: CrysAlis PRO 1.171.42.30a (Rigaku OD, 2021); data reduction: CrysAlis PRO 1.171.42.30a (Rigaku OD, 2021); program(s) used to solve structure: SHELXT (Sheldrick, 2015); program(s) used to refine structure: SHELXL 2018/3 (Sheldrick, 2015); molecular graphics: Olex2 1.5-ac5-023 (Dolomanov et al., 2009); software used to prepare material for publication: Olex2 1.5-ac5-023 (Dolomanov et al., 2009). (z00250120301r_pl_inc_mask_om75_bkg1) Crystal data GaLaO4SrMr = 360.25Tetragonal, I4/mmma = 3.8423 (1) Åc = 12.6752 (5) ÅV = 187.13 (1) Å3Z = 2F(000) = 316Dx = 6.394 Mg m−3Mo Kα radiation, λ = 0.71073 ÅCell parameters from 3796 reflectionsθ = 3.2–41.7°µ = 32.42 mm−1T = 301 KIrregular, colourless0.01 × 0.01 × 0.004 mmData collection ROD, Synergy Custom system, HyPix-Arc 150 diffractometerRadiation source: Rotating-anode X-ray tube, Rigaku (Mo) X-ray SourceMirror monochromatorDetector resolution: 10.0000 pixels mm-1ω scansAbsorption correction: multi-scan CrysAlis PRO 1.171.42.30a (Rigaku Oxford Diffraction, 2021) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.Tmin = 0.887, Tmax = 1.0005418 measured reflections169 independent reflections162 reflections with I > 2σ(I)Rint = 0.027θmax = 36.2°, θmin = 3.2°h = −6→6k = −6→6l = −20→18Refinement Refinement on F2Least-squares matrix: fullR[F2 > 2σ(F2)] = 0.007wR(F2) = 0.015S = 1.33169 reflections13 parameters0 restraintsPrimary atom site location: dualw = 1/[σ2(Fo2) + (0.003P)2 + 0.2374P] where P = (Fo2 + 2Fc2)/3(Δ/σ)max < 0.001Δρmax = 0.54 e Å−3Δρmin = −0.57 e Å−3Extinction correction: SHELXL2018/3 (Sheldrick 2018), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4Extinction coefficient: 0.0011 (2)supporting informationsup-2publCIFSpecial details Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) x y z Uiso*/Ueq Occ. (<1)Sr01 0.000000 0.000000 0.35857 (2) 0.00628 (5) 0.5La01 0.000000 0.000000 0.35857 (2) 0.00628 (5) 0.5Ga01 0.000000 0.000000 0.000000 0.00719 (8)O01 0.000000 0.500000 0.000000 0.0078 (3)O02 0.000000 0.000000 0.16716 (17) 0.0149 (4)Atomic displacement parameters (Å2) U11 U22 U33 U12 U13 U23Sr01 0.00674 (6) 0.00674 (6) 0.00537 (8) 0.000 0.000 0.000La01 0.00674 (6) 0.00674 (6) 0.00537 (8) 0.000 0.000 0.000Ga01 0.00338 (10) 0.00338 (10) 0.0148 (2) 0.000 0.000 0.000O01 0.0081 (7) 0.0038 (7) 0.0114 (9) 0.000 0.000 0.000O02 0.0175 (6) 0.0175 (6) 0.0097 (9) 0.000 0.000 0.000Geometric parameters (Å, º) Sr01—Ga01i 3.2551 (1) Sr01—O02ix 2.7364 (3)Sr01—Ga01ii 3.2551 (1) Sr01—O02 2.426 (2)Sr01—Ga01iii 3.2551 (1) Sr01—O02x 2.7364 (3)Sr01—O01iv 2.6277 (1) Ga01—O01xi 1.9212 (1)Sr01—O01ii 2.6277 (1) Ga01—O01xii 1.9212 (1)Sr01—O01v 2.6277 (1) Ga01—O01xiii 1.9212 (1)Sr01—O01vi 2.6277 (1) Ga01—O01 1.9212 (1)Sr01—O02vii 2.7364 (3) Ga01—O02xiv 2.119 (2)Sr01—O02viii 2.7364 (3) Ga01—O02 2.119 (2)Ga01iii—Sr01—Ga01i 72.343 (3) O01—Ga01—Sr01viii 126.171 (1)Ga01ii—Sr01—Ga01i 72.343 (3) O01xii—Ga01—Sr01xv 53.829 (2)Ga01iii—Sr01—Ga01ii 113.164 (6) O01—Ga01—Sr01xvii 126.171 (1)O01ii—Sr01—Ga01ii 36.172 (2) O01xii—Ga01—Sr01xvi 126.171 (2)O01ii—Sr01—Ga01i 36.172 (2) O01xi—Ga01—Sr01xvii 126.171 (1)O01vi—Sr01—Ga01ii 36.172 (2) O01xi—Ga01—Sr01x 53.829 (1)O01v—Sr01—Ga01i 36.172 (2) O01—Ga01—Sr01xv 53.829 (2)O01v—Sr01—Ga01iii 36.172 (2) O01xii—Ga01—Sr01viii 53.829 (2)O01iv—Sr01—Ga01iii 36.172 (2) O01xiii—Ga01—Sr01xv 126.171 (2)O01vi—Sr01—Ga01iii 93.198 (5) O01—Ga01—Sr01xviii 53.829 (2)O01v—Sr01—Ga01ii 93.198 (5) O01—Ga01—Sr01x 53.829 (1)O01iv—Sr01—Ga01i 93.198 (5) O01xiii—Ga01—Sr01viii 53.829 (2)O01ii—Sr01—Ga01iii 93.198 (5) O01xi—Ga01—Sr01xv 126.171 (1)O01iv—Sr01—Ga01ii 93.198 (5) O01xi—Ga01—Sr01xvi 53.829 (2)O01vi—Sr01—Ga01i 93.198 (5) O01xiii—Ga01—Sr01xvi 53.829 (2)O01v—Sr01—O01ii 62.261 (4) O01xiii—Ga01—Sr01x 126.171 (1)supporting informationsup-3publCIFO01iv—Sr01—O01ii 93.962 (7) O01xi—Ga01—Sr01viii 126.171 (1)O01v—Sr01—O01iv 62.261 (4) O01xii—Ga01—Sr01x 126.171 (1)O01iv—Sr01—O01vi 62.261 (4) O01xii—Ga01—Sr01xviii 126.171 (1)O01vi—Sr01—O01ii 62.261 (4) O01xii—Ga01—Sr01xvii 53.829 (1)O01v—Sr01—O01vi 93.962 (7) O01xiii—Ga01—Sr01xviii 126.171 (1)O01vi—Sr01—O02vii 126.48 (3) O01xiii—Ga01—Sr01xvii 53.829 (1)O01iv—Sr01—O02viii 126.48 (3) O01xi—Ga01—Sr01xviii 53.829 (2)O01iv—Sr01—O02ix 64.41 (4) O01—Ga01—Sr01xvi 126.171 (1)O01ii—Sr01—O02x 126.48 (3) O01xi—Ga01—O01 90.0O01v—Sr01—O02ix 126.48 (3) O01xi—Ga01—O01xiii 90.0O01vi—Sr01—O02x 126.48 (3) O01—Ga01—O01xiii 180.0O01ii—Sr01—O02viii 64.41 (4) O01xii—Ga01—O01xiii 90.0O01ii—Sr01—O02vii 64.41 (4) O01—Ga01—O01xii 90.0O01ii—Sr01—O02ix 126.48 (3) O01xi—Ga01—O01xii 180.0O01v—Sr01—O02x 64.41 (4) O01xiii—Ga01—O02 90.0O01v—Sr01—O02viii 126.48 (3) O01—Ga01—O02 90.0O01vi—Sr01—O02viii 64.41 (4) O01xiii—Ga01—O02xiv 90.0O01vi—Sr01—O02ix 64.41 (4) O01xi—Ga01—O02 90.0O01iv—Sr01—O02x 64.41 (4) O01xii—Ga01—O02xiv 90.0O01v—Sr01—O02vii 64.41 (4) O01xii—Ga01—O02 90.0O01iv—Sr01—O02vii 126.48 (3) O01xi—Ga01—O02xiv 90.0O02x—Sr01—Ga01ii 153.43 (4) O01—Ga01—O02xiv 90.0O02—Sr01—Ga01i 123.418 (3) O02—Ga01—Sr01xv 123.419 (3)O02ix—Sr01—Ga01iii 93.76 (2) O02—Ga01—Sr01viii 56.581 (3)O02x—Sr01—Ga01i 93.76 (2) O02xiv—Ga01—Sr01xv 56.581 (3)O02—Sr01—Ga01iii 123.418 (3) O02xiv—Ga01—Sr01xviii 56.581 (3)O02vii—Sr01—Ga01ii 93.76 (2) O02—Ga01—Sr01xviii 123.419 (3)O02vii—Sr01—Ga01i 40.26 (4) O02xiv—Ga01—Sr01viii 123.419 (3)O02ix—Sr01—Ga01i 153.43 (4) O02—Ga01—Sr01x 56.581 (3)O02x—Sr01—Ga01iii 40.26 (4) O02xiv—Ga01—Sr01xvi 56.581 (3)O02ix—Sr01—Ga01ii 93.76 (2) O02xiv—Ga01—Sr01x 123.419 (3)O02—Sr01—Ga01ii 123.418 (3) O02—Ga01—Sr01xvii 123.419 (3)O02viii—Sr01—Ga01iii 153.43 (4) O02xiv—Ga01—Sr01xvii 56.581 (3)O02viii—Sr01—Ga01i 93.76 (2) O02—Ga01—Sr01xvi 123.419 (3)O02vii—Sr01—Ga01iii 93.76 (2) O02xiv—Ga01—O02 180.0O02viii—Sr01—Ga01ii 40.26 (4) Sr01x—O01—Sr01xviii 86.039 (7)O02—Sr01—O01ii 133.019 (3) Sr01x—O01—Sr01vii 93.961 (7)O02—Sr01—O01iv 133.019 (3) Sr01xv—O01—Sr01vii 86.039 (7)O02—Sr01—O01vi 133.019 (3) Sr01xv—O01—Sr01x 180.0O02—Sr01—O01v 133.019 (3) Sr01xviii—O01—Sr01vii 180.0O02vii—Sr01—O02ix 166.31 (9) Sr01xv—O01—Sr01xviii 93.961 (7)O02viii—Sr01—O02ix 89.186 (11) Ga01xix—O01—Sr01xv 90.0O02—Sr01—O02ix 83.16 (4) Ga01xix—O01—Sr01vii 90.0O02—Sr01—O02vii 83.16 (4) Ga01—O01—Sr01xviii 90.0O02viii—Sr01—O02x 166.31 (9) Ga01—O01—Sr01xv 90.0O02viii—Sr01—O02vii 89.186 (11) Ga01—O01—Sr01x 90.0O02—Sr01—O02viii 83.16 (4) Ga01—O01—Sr01vii 90.0O02x—Sr01—O02ix 89.186 (11) Ga01xix—O01—Sr01xviii 90.0O02—Sr01—O02x 83.16 (4) Ga01xix—O01—Sr01x 90.0O02x—Sr01—O02vii 89.186 (11) Ga01xix—O01—Ga01 180.0Sr01xv—Ga01—Sr01xvi 113.163 (6) Sr01—O02—Sr01vii 96.84 (4)Sr01xvii—Ga01—Sr01xv 72.343 (3) Sr01ix—O02—Sr01vii 166.31 (9)supporting informationsup-4publCIFSr01xvii—Ga01—Sr01xvi 72.343 (3) Sr01viii—O02—Sr01x 166.31 (9)Sr01xviii—Ga01—Sr01viii 180.0 Sr01viii—O02—Sr01ix 89.187 (11)Sr01viii—Ga01—Sr01xv 107.657 (3) Sr01x—O02—Sr01ix 89.187 (11)Sr01xvii—Ga01—Sr01viii 66.837 (6) Sr01—O02—Sr01viii 96.84 (4)Sr01xviii—Ga01—Sr01xv 72.343 (3) Sr01x—O02—Sr01vii 89.187 (11)Sr01xvii—Ga01—Sr01x 180.0 Sr01—O02—Sr01ix 96.84 (4)Sr01xvii—Ga01—Sr01xviii 113.163 (6) Sr01—O02—Sr01x 96.84 (4)Sr01x—Ga01—Sr01xv 107.657 (3) Sr01viii—O02—Sr01vii 89.187 (11)Sr01x—Ga01—Sr01xviii 66.837 (6) Ga01—O02—Sr01vii 83.16 (4)Sr01x—Ga01—Sr01xvi 107.657 (3) Ga01—O02—Sr01ix 83.16 (4)Sr01viii—Ga01—Sr01xvi 107.657 (3) Ga01—O02—Sr01viii 83.16 (4)Sr01x—Ga01—Sr01viii 113.163 (6) Ga01—O02—Sr01 180.0Sr01xviii—Ga01—Sr01xvi 72.343 (3) Ga01—O02—Sr01x 83.16 (4)Symmetry codes: (i) x−1/2, y+1/2, z+1/2; (ii) x−1/2, y−1/2, z+1/2; (iii) x+1/2, y+1/2, z+1/2; (iv) x+1/2, y−1/2, z+1/2; (v) −y+1/2, x+1/2, z+1/2; (vi) −y+1/2, x−1/2, z+1/2; (vii) −x−1/2, −y+1/2, −z+1/2; (viii) −x−1/2, −y−1/2, −z+1/2; (ix) −x+1/2, −y−1/2, −z+1/2; (x) −x+1/2, −y+1/2, −z+1/2; (xi) −y+1, x, z; (xii) −y, x, z; (xiii) x, y−1, z; (xiv) −x, −y, −z; (xv) x−1/2, y+1/2, z−1/2; (xvi) x+1/2, y−1/2, z−1/2; (xvii) x−1/2, y−1/2, z−1/2; (xviii) x+1/2, y+1/2, z−1/2; (xix) x, y+1, z.