Lu-atom-ordered oxonitridoaluminosilicate Ba0.9Ce0.1LuAl0.2Si3.8N6.9O0.1

Simura, R.; Yamane, H.

doi:10.1107/S2056989020013158

Lu-atom-ordered oxonitridoaluminosilicate Ba_0.9Ce_0.1LuAl_0.2Si_3.8N_6.9O_0.1

A single crystal of Ba_0.9Ce_0.1LuAl_0.2Si_3.8N_6.9O_0.1 (barium cerium lutetium aluminosilicate nitride oxide) was obtained by heating a mixed powder of Ba₃N₂, Si₃N₄, Al, Lu₂O₃, and CeO₂ at 2173 K for 1 h under N₂ gas at 0.85 MPa. X-ray single-crystal structure analysis revealed that the title oxynitride is hexagonal and isostructural with BaYbSi₄N₇. (Ba,Ce) and Lu atoms occupy twelvefold and sixfold coordination sites, respectively.

Keywords: BaLuSi₄N₇, crystal structure; oxynitride.

Read article Similar articles

Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989020013158/ru2072sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2056989020013158/ru2072Isup2.hkl Contains datablock I

CCDC reference: 2034534

checkCIF report

Key indicators

Single-crystal X-ray study
T = 301 K
R factor = 0.022
wR factor = 0.055
Data-to-parameter ratio = 12.0

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT031_ALERT_4_C Refined Extinction Parameter Within Range ......      3.250 Sigma
PLAT077_ALERT_4_C Unitcell Contains Non-integer Number of Atoms ..     Please Check
PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........       6.42 Note
PLAT790_ALERT_4_C Centre of Gravity not Within Unit Cell: Resd.  #          1 Note
              Lu2 N11.83 O0.17
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  1.23A   From N3              1.73 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.90A   From Ce2             1.53 eA-3
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.95A   From Lu1            -1.57 eA-3
PLAT973_ALERT_2_C Check Calcd Positive Resid. Density on       Lu1       1.10 eA-3

Alert level G
FORMU01_ALERT_1_G  There is a discrepancy between the atom counts in the
            _chemical_formula_sum and _chemical_formula_moiety. This is
            usually due to the moiety formula being in the wrong format.
            Atom count from _chemical_formula_sum:   Al0.4 Ba1.8 Ce0.2 Lu2 N13.8
            Atom count from _chemical_formula_moiety:
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          3 Info
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT068_ALERT_1_G Reported F000 Differs from Calcd (or Missing)...     Please Check
PLAT171_ALERT_4_G The CIF-Embedded .res File Contains EADP Records          6 Report
PLAT300_ALERT_4_G Atom Site Occupancy of N1         Constrained at     0.9857 Check
PLAT300_ALERT_4_G Atom Site Occupancy of N2         Constrained at     0.9857 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O1         Constrained at     0.0143 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O2         Constrained at     0.0143 Check
PLAT300_ALERT_4_G Atom Site Occupancy of Si1        Constrained at       0.95 Check
PLAT300_ALERT_4_G Atom Site Occupancy of Si2        Constrained at       0.95 Check
PLAT300_ALERT_4_G Atom Site Occupancy of N3         Constrained at     0.9857 Check
PLAT300_ALERT_4_G Atom Site Occupancy of O3         Constrained at     0.0143 Check
PLAT300_ALERT_4_G Atom Site Occupancy of Ce2        Constrained at        0.1 Check
PLAT300_ALERT_4_G Atom Site Occupancy of Ba2        Constrained at        0.9 Check
PLAT300_ALERT_4_G Atom Site Occupancy of Al1        Constrained at       0.05 Check
PLAT300_ALERT_4_G Atom Site Occupancy of Al2        Constrained at       0.05 Check
PLAT301_ALERT_3_G Main Residue  Disorder ..............(Resd  1  )        87% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  2  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  3  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  4  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  5  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  6  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  7  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  8  )       100% Note
PLAT302_ALERT_4_G Anion/Solvent/Minor-Residue Disorder (Resd  9  )       100% Note
PLAT311_ALERT_2_G Isolated Disordered Oxygen Atom (No H's ?) .....         O3 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si1      ..N2               1.74 Ang.
                                                      x,y,z  =      1_555 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si1      ..N1               1.74 Ang.
                                                  1-y,x-y,z  =      3_655 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si1      ..N1               1.74 Ang.
                                                1-x+y,1-x,z  =      5_665 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si1      ..N3               1.95 Ang.
                                                    1+x,y,z  =      1_655 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si1      ..Si1              2.91 Ang.
                                                  1-y,x-y,z  =      3_655 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si1      ..Si1              2.91 Ang.
                                                1-x+y,1-x,z  =      5_665 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si1      ..Si2              2.94 Ang.
                                              1+x-y,x,1/2+z  =      2_655 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si1      ..Si1              3.12 Ang.
                                                2-x+y,1-x,z  =      5_765 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si1      ..Si1              3.12 Ang.
                                               1-y,-1+x-y,z  =      3_645 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si1      ..Si2              3.16 Ang.
                                                    1+x,y,z  =      1_655 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si1      ..N1               3.37 Ang.
                                                      x,y,z  =      1_555 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si1      ..N2               3.41 Ang.
                                                2-x+y,1-x,z  =      5_765 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si1      ..N2               3.41 Ang.
                                               1-y,-1+x-y,z  =      3_645 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si2      ..N2               1.70 Ang.
                                             y,1-x+y,-1/2+z  =      6_564 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si2      ..N2               1.70 Ang.
                                          1+x-y,-1+x,-1/2+z  =      2_444 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si2      ..N2               1.70 Ang.
                                              1-x,-y,-1/2+z  =      4_654 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si2      ..N3               1.84 Ang.
                                                      x,y,z  =      1_555 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  Si2      ..N3               3.07 Ang.
                                               x-y,x,-1/2+z  =      2_554 Check
PLAT811_ALERT_5_G No ADDSYM Analysis: Too Many Excluded Atoms ....          ! Info

   0 ALERT level A = Most likely a serious problem - resolve or explain
   0 ALERT level B = A potentially serious problem, consider carefully
   8 ALERT level C = Check. Ensure it is not caused by an omission or oversight
  46 ALERT level G = General information/check it is not something unexpected

   3 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
  23 ALERT type 2 Indicator that the structure model may be wrong or deficient
   2 ALERT type 3 Indicator that the structure quality may be low
  24 ALERT type 4 Improvement, methodology, query or suggestion
   2 ALERT type 5 Informative message, check

Computing details top

Data collection: Instrument Service (Bruker, 2018); cell refinement: APEX3 (Bruker, 2018); data reduction: SAINT (Bruker, 2018); program(s) used to solve structure: SHELXT2014/5 (Sheldrick, 2015a); program(s) used to refine structure: SHELXL2014/7 (Sheldrick, 2015b); molecular graphics: VESTA (Momma & Izumi, 2011); software used to prepare material for publication: pubCIF (Westrip, 2010).

Barium cerium lutetium aluminosilicate nitride oxide top

Crystal data top

Ba_0.9Ce_0.1LuAl_0.2Si_3.8N_6.9O_0.1	D_x = 5.606 Mg m⁻³
M_r = 1045.99	Mo Kα radiation, λ = 0.71073 Å
Hexagonal, P6₃mc	Cell parameters from 127 reflections
a = 6.0378 (5) Å	θ = 4.2–30.8°
c = 9.8133 (9) Å	µ = 22.95 mm⁻¹
V = 309.82 (6) Å³	T = 301 K
Z = 1	Block, colorless
F(000) = 464	0.13 × 0.07 × 0.02 mm

Data collection top

Bruker D8 QUEST diffractometer	381 reflections with I > 2σ(I)
Detector resolution: 7.3910 pixels mm^-1	R_int = 0.059
ω and σcans	θ_max = 30.5°, θ_min = 3.9°
Absorption correction: multi-scan (SADABS; Bruker, 2018)	h = −7→8
T_min = 0.37, T_max = 0.68	k = −8→8
2818 measured reflections	l = −14→14
395 independent reflections

Refinement top

Refinement on F²	w = 1/[σ²(F_o²) + (0.0313P)² + 0.7267P] where P = (F_o² + 2F_c²)/3
Least-squares matrix: full	(Δ/σ)_max < 0.001
R[F² > 2σ(F²)] = 0.022	Δρ_max = 1.70 e Å⁻³
wR(F²) = 0.055	Δρ_min = −1.40 e Å⁻³
S = 1.04	Extinction correction: SHELXL-2014/7 (Sheldrick 2015b), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
395 reflections	Extinction coefficient: 0.0052 (16)
33 parameters	Absolute structure: Refined as an inversion twin.
1 restraint	Absolute structure parameter: 0.10 (3)

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Refinement. Refined as a two-component inversion twin

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq	Occ. (<1)
Lu1	0.3333	0.6667	0.07616 (4)	0.0074 (2)
Ba2	0.3333	0.6667	0.44902 (10)	0.0099 (3)	0.9
Ce2	0.3333	0.6667	0.44902 (10)	0.0099 (3)	0.1
Si1	0.8275 (2)	0.1725 (2)	0.2646 (5)	0.0084 (5)	0.95
Al1	0.8275 (2)	0.1725 (2)	0.2646 (5)	0.0084 (5)	0.05
Si2	0.0000	0.0000	0.0006 (7)	0.0071 (9)	0.95
Al2	0.0000	0.0000	0.0006 (7)	0.0071 (9)	0.05
N1	0.5097 (8)	0.4903 (8)	0.2112 (11)	0.0087 (14)	0.9857
O1	0.5097 (8)	0.4903 (8)	0.2112 (11)	0.0087 (14)	0.0143
N2	0.8474 (8)	0.1526 (8)	0.4404 (9)	0.0123 (19)	0.9857
O2	0.8474 (8)	0.1526 (8)	0.4404 (9)	0.0123 (19)	0.0143
N3	0.0000	0.0000	0.1880 (18)	0.016 (3)	0.9857
O3	0.0000	0.0000	0.1880 (18)	0.016 (3)	0.0143

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
Lu1	0.0075 (3)	0.0075 (3)	0.0072 (4)	0.00374 (13)	0.000	0.000
Ba2	0.0098 (4)	0.0098 (4)	0.0101 (6)	0.00489 (18)	0.000	0.000
Ce2	0.0098 (4)	0.0098 (4)	0.0101 (6)	0.00489 (18)	0.000	0.000
Si1	0.0076 (8)	0.0076 (8)	0.0097 (10)	0.0035 (9)	−0.0002 (6)	0.0002 (6)
Al1	0.0076 (8)	0.0076 (8)	0.0097 (10)	0.0035 (9)	−0.0002 (6)	0.0002 (6)
Si2	0.0061 (10)	0.0061 (10)	0.009 (3)	0.0031 (5)	0.000	0.000
Al2	0.0061 (10)	0.0061 (10)	0.009 (3)	0.0031 (5)	0.000	0.000
N1	0.007 (2)	0.007 (2)	0.010 (3)	0.002 (2)	0.0010 (16)	−0.0010 (16)
O1	0.007 (2)	0.007 (2)	0.010 (3)	0.002 (2)	0.0010 (16)	−0.0010 (16)
N2	0.015 (3)	0.015 (3)	0.011 (5)	0.011 (4)	0.0010 (14)	−0.0010 (14)
O2	0.015 (3)	0.015 (3)	0.011 (5)	0.011 (4)	0.0010 (14)	−0.0010 (14)
N3	0.018 (5)	0.018 (5)	0.013 (8)	0.009 (3)	0.000	0.000
O3	0.018 (5)	0.018 (5)	0.013 (8)	0.009 (3)	0.000	0.000

Geometric parameters (Å, º) top

Lu1—O1ⁱ	2.271 (10)	Si1—Ba2^ix	3.521 (2)
Lu1—N1ⁱ	2.271 (10)	Si1—Ba2^x	3.521 (2)
Lu1—O1ⁱⁱ	2.271 (10)	Si2—O2^xi	1.701 (9)
Lu1—N1ⁱⁱ	2.271 (10)	Si2—N2^xi	1.701 (9)
Lu1—N1	2.271 (10)	Si2—O2^iv	1.701 (9)
Lu1—O2ⁱⁱⁱ	2.312 (9)	Si2—N2^iv	1.701 (9)
Lu1—N2ⁱⁱⁱ	2.312 (9)	Si2—O2^xii	1.701 (9)
Lu1—O2^iv	2.312 (9)	Si2—N2^xii	1.701 (9)
Lu1—N2^iv	2.312 (9)	Si2—N3	1.839 (19)
Lu1—O2^v	2.312 (9)	Si2—Ba2^xiii	3.5225 (11)
Lu1—N2^v	2.312 (9)	Si2—Ba2^xiv	3.5225 (11)
Ba2—N1	2.975 (10)	Si2—Ba2^v	3.5226 (11)
Ba2—O1ⁱⁱ	2.975 (10)	N1—Al1^vii	1.743 (6)
Ba2—N1ⁱⁱ	2.975 (10)	N1—Si1^vii	1.743 (6)
Ba2—O1ⁱ	2.975 (10)	N1—Al1^vi	1.743 (6)
Ba2—N1ⁱ	2.975 (10)	N1—Si1^vi	1.743 (6)
Ba2—O2^vi	3.0236 (5)	N1—Ba2^xiv	3.052 (10)
Ba2—N2^vi	3.0236 (5)	N2—Al2^xv	1.701 (9)
Ba2—O2^vii	3.0236 (5)	N2—Si2^xv	1.701 (9)
Ba2—N2^vii	3.0236 (5)	N2—Lu1^xv	2.313 (9)
Ba2—O2^viii	3.0237 (6)	N2—Ba2^ix	3.0237 (6)
Ba2—N2^viii	3.0237 (6)	N2—Ce2^ix	3.0237 (6)
Si1—N2	1.738 (9)	N2—Ce2^x	3.0237 (6)
Si1—O1^vi	1.743 (6)	N2—Ba2^x	3.0237 (6)
Si1—N1^vi	1.743 (6)	N3—Al1^vi	1.954 (7)
Si1—O1^vii	1.743 (6)	N3—Si1^vi	1.954 (7)
Si1—N1^vii	1.743 (6)	N3—Al1^xvi	1.954 (7)
Si1—O3^ix	1.954 (7)	N3—Si1^xvi	1.954 (7)
Si1—N3^ix	1.954 (7)	N3—Si1^viii	1.954 (7)
Si1—Al1^vii	2.914 (4)	N3—Al1^viii	1.954 (7)
Si1—Al1^vi	2.914 (4)

O1ⁱ—Lu1—N1ⁱ	0.0	N1^vi—Si1—Al1^vi	88.8 (2)
O1ⁱ—Lu1—O1ⁱⁱ	89.4 (3)	O1^vii—Si1—Al1^vi	33.3 (3)
N1ⁱ—Lu1—O1ⁱⁱ	89.4 (3)	N1^vii—Si1—Al1^vi	33.3 (3)
O1ⁱ—Lu1—N1ⁱⁱ	89.4	O3^ix—Si1—Al1^vi	143.1 (3)
N1ⁱ—Lu1—N1ⁱⁱ	89.4 (3)	N3^ix—Si1—Al1^vi	143.1 (3)
O1ⁱⁱ—Lu1—N1ⁱⁱ	0.0	Al1^vii—Si1—Al1^vi	60.0
O1ⁱ—Lu1—N1	89.4	N2—Si1—Ba2^ix	59.17 (6)
N1ⁱ—Lu1—N1	89.4 (3)	O1^vi—Si1—Ba2^ix	57.6 (3)
O1ⁱⁱ—Lu1—N1	89.4	N1^vi—Si1—Ba2^ix	57.6 (3)
N1ⁱⁱ—Lu1—N1	89.4 (3)	O1^vii—Si1—Ba2^ix	149.6 (3)
O1ⁱ—Lu1—O2ⁱⁱⁱ	90.2 (2)	N1^vii—Si1—Ba2^ix	149.6 (3)
N1ⁱ—Lu1—O2ⁱⁱⁱ	90.2 (2)	O3^ix—Si1—Ba2^ix	100.5 (2)
O1ⁱⁱ—Lu1—O2ⁱⁱⁱ	90.2 (2)	N3^ix—Si1—Ba2^ix	100.5 (2)
N1ⁱⁱ—Lu1—O2ⁱⁱⁱ	90.2 (2)	Al1^vii—Si1—Ba2^ix	65.56 (4)
N1—Lu1—O2ⁱⁱⁱ	179.5 (3)	Al1^vi—Si1—Ba2^ix	116.34 (4)
O1ⁱ—Lu1—N2ⁱⁱⁱ	90.2 (2)	N2—Si1—Ba2^x	59.17 (6)
N1ⁱ—Lu1—N2ⁱⁱⁱ	90.2 (2)	O1^vi—Si1—Ba2^x	149.6 (3)
O1ⁱⁱ—Lu1—N2ⁱⁱⁱ	90.2 (2)	N1^vi—Si1—Ba2^x	149.6 (3)
N1ⁱⁱ—Lu1—N2ⁱⁱⁱ	90.2 (2)	O1^vii—Si1—Ba2^x	57.6 (3)
N1—Lu1—N2ⁱⁱⁱ	179.5 (3)	N1^vii—Si1—Ba2^x	57.6 (3)
O2ⁱⁱⁱ—Lu1—N2ⁱⁱⁱ	0.0	O3^ix—Si1—Ba2^x	100.5 (2)
O1ⁱ—Lu1—O2^iv	179.5 (3)	N3^ix—Si1—Ba2^x	100.5 (2)
N1ⁱ—Lu1—O2^iv	179.5 (3)	Al1^vii—Si1—Ba2^x	116.34 (4)
O1ⁱⁱ—Lu1—O2^iv	90.2 (2)	Al1^vi—Si1—Ba2^x	65.56 (4)
N1ⁱⁱ—Lu1—O2^iv	90.2 (2)	Ba2^ix—Si1—Ba2^x	118.08 (12)
N1—Lu1—O2^iv	90.2 (2)	O2^xi—Si2—N2^xi	0.0
O2ⁱⁱⁱ—Lu1—O2^iv	90.1 (3)	O2^xi—Si2—O2^iv	108.6 (4)
N2ⁱⁱⁱ—Lu1—O2^iv	90.1 (3)	N2^xi—Si2—O2^iv	108.6 (4)
O1ⁱ—Lu1—N2^iv	179.5 (3)	O2^xi—Si2—N2^iv	108.6
N1ⁱ—Lu1—N2^iv	179.5 (3)	N2^xi—Si2—N2^iv	108.6 (4)
O1ⁱⁱ—Lu1—N2^iv	90.2 (2)	O2^iv—Si2—N2^iv	0.0
N1ⁱⁱ—Lu1—N2^iv	90.2 (2)	O2^xi—Si2—O2^xii	108.6 (4)
N1—Lu1—N2^iv	90.2 (2)	N2^xi—Si2—O2^xii	108.6 (4)
O2ⁱⁱⁱ—Lu1—N2^iv	90.1	O2^iv—Si2—O2^xii	108.6 (4)
N2ⁱⁱⁱ—Lu1—N2^iv	90.1 (3)	N2^iv—Si2—O2^xii	108.6 (4)
O2^iv—Lu1—N2^iv	0.0	O2^xi—Si2—N2^xii	108.6
O1ⁱ—Lu1—O2^v	90.2 (2)	N2^xi—Si2—N2^xii	108.6 (4)
N1ⁱ—Lu1—O2^v	90.2 (2)	O2^iv—Si2—N2^xii	108.6
O1ⁱⁱ—Lu1—O2^v	179.5 (3)	N2^iv—Si2—N2^xii	108.6 (4)
N1ⁱⁱ—Lu1—O2^v	179.5 (3)	O2^xii—Si2—N2^xii	0.0
N1—Lu1—O2^v	90.2 (2)	O2^xi—Si2—N3	110.3 (3)
O2ⁱⁱⁱ—Lu1—O2^v	90.1 (3)	N2^xi—Si2—N3	110.3 (3)
N2ⁱⁱⁱ—Lu1—O2^v	90.1 (3)	O2^iv—Si2—N3	110.3 (3)
O2^iv—Lu1—O2^v	90.1 (3)	N2^iv—Si2—N3	110.3 (3)
N2^iv—Lu1—O2^v	90.1 (3)	O2^xii—Si2—N3	110.3 (3)
O1ⁱ—Lu1—N2^v	90.2 (2)	N2^xii—Si2—N3	110.3 (3)
N1ⁱ—Lu1—N2^v	90.2 (2)	O2^xi—Si2—Ba2^xiii	59.07 (3)
O1ⁱⁱ—Lu1—N2^v	179.5 (3)	N2^xi—Si2—Ba2^xiii	59.07 (3)
N1ⁱⁱ—Lu1—N2^v	179.5 (3)	O2^iv—Si2—Ba2^xiii	151.4 (4)
N1—Lu1—N2^v	90.2 (2)	N2^iv—Si2—Ba2^xiii	151.4 (4)
O2ⁱⁱⁱ—Lu1—N2^v	90.1	O2^xii—Si2—Ba2^xiii	59.07 (3)
N2ⁱⁱⁱ—Lu1—N2^v	90.1 (3)	N2^xii—Si2—Ba2^xiii	59.07 (3)
O2^iv—Lu1—N2^v	90.1	N3—Si2—Ba2^xiii	98.27 (11)
N2^iv—Lu1—N2^v	90.1 (3)	O2^xi—Si2—Ba2^xiv	151.4 (4)
O2^v—Lu1—N2^v	0.0	N2^xi—Si2—Ba2^xiv	151.4 (4)
N1—Ba2—O1ⁱⁱ	65.0	O2^iv—Si2—Ba2^xiv	59.07 (3)
N1—Ba2—N1ⁱⁱ	65.0 (3)	N2^iv—Si2—Ba2^xiv	59.07 (3)
O1ⁱⁱ—Ba2—N1ⁱⁱ	0.0	O2^xii—Si2—Ba2^xiv	59.07 (3)
N1—Ba2—O1ⁱ	65.0	N2^xii—Si2—Ba2^xiv	59.07 (3)
O1ⁱⁱ—Ba2—O1ⁱ	65.0 (3)	N3—Si2—Ba2^xiv	98.27 (11)
N1ⁱⁱ—Ba2—O1ⁱ	65.0 (3)	Ba2^xiii—Si2—Ba2^xiv	117.97 (6)
N1—Ba2—N1ⁱ	65.0 (3)	O2^xi—Si2—Ba2^v	59.07 (3)
O1ⁱⁱ—Ba2—N1ⁱ	65.0	N2^xi—Si2—Ba2^v	59.07 (3)
N1ⁱⁱ—Ba2—N1ⁱ	65.0 (3)	O2^iv—Si2—Ba2^v	59.07 (3)
O1ⁱ—Ba2—N1ⁱ	0.0	N2^iv—Si2—Ba2^v	59.07 (3)
N1—Ba2—O2^vi	57.1 (2)	O2^xii—Si2—Ba2^v	151.4 (4)
O1ⁱⁱ—Ba2—O2^vi	87.01 (17)	N2^xii—Si2—Ba2^v	151.4 (4)
N1ⁱⁱ—Ba2—O2^vi	87.01 (17)	N3—Si2—Ba2^v	98.27 (11)
O1ⁱ—Ba2—O2^vi	122.0 (3)	Ba2^xiii—Si2—Ba2^v	117.97 (6)
N1ⁱ—Ba2—O2^vi	122.0 (3)	Ba2^xiv—Si2—Ba2^v	117.97 (6)
N1—Ba2—N2^vi	57.1 (2)	Al1^vii—N1—Si1^vii	0.0
O1ⁱⁱ—Ba2—N2^vi	87.01 (17)	Al1^vii—N1—Al1^vi	113.4 (6)
N1ⁱⁱ—Ba2—N2^vi	87.01 (17)	Si1^vii—N1—Al1^vi	113.4 (6)
O1ⁱ—Ba2—N2^vi	122.0 (3)	Al1^vii—N1—Si1^vi	113.4
N1ⁱ—Ba2—N2^vi	122.0 (3)	Si1^vii—N1—Si1^vi	113.4 (6)
O2^vi—Ba2—N2^vi	0.0	Al1^vi—N1—Si1^vi	0.0
N1—Ba2—O2^vii	57.1 (2)	Al1^vii—N1—Lu1	123.3 (3)
O1ⁱⁱ—Ba2—O2^vii	122.0 (3)	Si1^vii—N1—Lu1	123.3 (3)
N1ⁱⁱ—Ba2—O2^vii	122.0 (3)	Al1^vi—N1—Lu1	123.3 (3)
O1ⁱ—Ba2—O2^vii	87.01 (17)	Si1^vi—N1—Lu1	123.3 (3)
N1ⁱ—Ba2—O2^vii	87.01 (17)	Al1^vii—N1—Ba2	92.8 (4)
O2^vi—Ba2—O2^vii	65.6 (3)	Si1^vii—N1—Ba2	92.8 (4)
N2^vi—Ba2—O2^vii	65.6 (3)	Al1^vi—N1—Ba2	92.8 (4)
N1—Ba2—N2^vii	57.1 (2)	Si1^vi—N1—Ba2	92.8 (4)
O1ⁱⁱ—Ba2—N2^vii	122.0 (3)	Lu1—N1—Ba2	87.4 (2)
N1ⁱⁱ—Ba2—N2^vii	122.0 (3)	Al1^vii—N1—Ba2^xiv	90.4 (3)
O1ⁱ—Ba2—N2^vii	87.01 (17)	Si1^vii—N1—Ba2^xiv	90.4 (3)
N1ⁱ—Ba2—N2^vii	87.01 (17)	Al1^vi—N1—Ba2^xiv	90.4 (3)
O2^vi—Ba2—N2^vii	65.6	Si1^vi—N1—Ba2^xiv	90.4 (3)
N2^vi—Ba2—N2^vii	65.6 (3)	Lu1—N1—Ba2^xiv	86.8 (3)
O2^vii—Ba2—N2^vii	0.0	Ba2—N1—Ba2^xiv	174.2 (4)
N1—Ba2—O2^viii	87.01 (17)	Al2^xv—N2—Si2^xv	0.0
O1ⁱⁱ—Ba2—O2^viii	57.1 (2)	Al2^xv—N2—Si1	117.2 (5)
N1ⁱⁱ—Ba2—O2^viii	57.1 (2)	Si2^xv—N2—Si1	117.2 (5)
O1ⁱ—Ba2—O2^viii	122.0 (3)	Al2^xv—N2—Lu1^xv	124.5 (5)
N1ⁱ—Ba2—O2^viii	122.0 (3)	Si2^xv—N2—Lu1^xv	124.5 (5)
O2^vi—Ba2—O2^viii	54.4 (3)	Si1—N2—Lu1^xv	118.3 (4)
N2^vi—Ba2—O2^viii	54.4 (3)	Al2^xv—N2—Ba2^ix	92.07 (17)
O2^vii—Ba2—O2^viii	119.924 (18)	Si2^xv—N2—Ba2^ix	92.07 (17)
N2^vii—Ba2—O2^viii	119.924 (18)	Si1—N2—Ba2^ix	91.25 (18)
N1—Ba2—N2^viii	87.01 (17)	Lu1^xv—N2—Ba2^ix	86.80 (17)
O1ⁱⁱ—Ba2—N2^viii	57.1 (2)	Al2^xv—N2—Ce2^ix	92.07 (17)
N1ⁱⁱ—Ba2—N2^viii	57.1 (2)	Si2^xv—N2—Ce2^ix	92.07 (17)
O1ⁱ—Ba2—N2^viii	122.0 (3)	Si1—N2—Ce2^ix	91.25 (18)
N1ⁱ—Ba2—N2^viii	122.0 (3)	Lu1^xv—N2—Ce2^ix	86.80 (17)
O2^vi—Ba2—N2^viii	54.4	Ba2^ix—N2—Ce2^ix	0.0
N2^vi—Ba2—N2^viii	54.4 (3)	Al2^xv—N2—Ce2^x	92.07 (17)
O2^vii—Ba2—N2^viii	119.9	Si2^xv—N2—Ce2^x	92.07 (17)
N2^vii—Ba2—N2^viii	119.924 (18)	Si1—N2—Ce2^x	91.25 (18)
O2^viii—Ba2—N2^viii	0.0	Lu1^xv—N2—Ce2^x	86.80 (17)
N2—Si1—O1^vi	111.0 (4)	Ba2^ix—N2—Ce2^x	173.6 (3)
N2—Si1—N1^vi	111.0 (4)	Ce2^ix—N2—Ce2^x	173.6 (3)
O1^vi—Si1—N1^vi	0.0	Al2^xv—N2—Ba2^x	92.07 (17)
N2—Si1—O1^vii	111.0 (4)	Si2^xv—N2—Ba2^x	92.07 (17)
O1^vi—Si1—O1^vii	109.3 (6)	Si1—N2—Ba2^x	91.25 (18)
N1^vi—Si1—O1^vii	109.3 (6)	Lu1^xv—N2—Ba2^x	86.80 (17)
N2—Si1—N1^vii	111.0 (4)	Ba2^ix—N2—Ba2^x	173.6 (3)
O1^vi—Si1—N1^vii	109.3	Ce2^ix—N2—Ba2^x	173.6
N1^vi—Si1—N1^vii	109.3 (6)	Ce2^x—N2—Ba2^x	0.0
O1^vii—Si1—N1^vii	0.0	Si2—N3—Al1^vi	112.6 (5)
N2—Si1—O3^ix	105.7 (6)	Si2—N3—Si1^vi	112.6 (5)
O1^vi—Si1—O3^ix	109.9 (4)	Al1^vi—N3—Si1^vi	0.0
N1^vi—Si1—O3^ix	109.9 (4)	Si2—N3—Al1^xvi	112.6 (5)
O1^vii—Si1—O3^ix	109.9 (4)	Al1^vi—N3—Al1^xvi	106.2 (5)
N1^vii—Si1—O3^ix	109.9 (4)	Si1^vi—N3—Al1^xvi	106.2 (5)
N2—Si1—N3^ix	105.7 (6)	Si2—N3—Si1^xvi	112.6 (5)
O1^vi—Si1—N3^ix	109.9 (4)	Al1^vi—N3—Si1^xvi	106.2
N1^vi—Si1—N3^ix	109.9 (4)	Si1^vi—N3—Si1^xvi	106.2 (5)
O1^vii—Si1—N3^ix	109.9 (4)	Al1^xvi—N3—Si1^xvi	0.0
N1^vii—Si1—N3^ix	109.9 (4)	Si2—N3—Si1^viii	112.6 (5)
O3^ix—Si1—N3^ix	0.0	Al1^vi—N3—Si1^viii	106.2
N2—Si1—Al1^vii	96.0 (2)	Si1^vi—N3—Si1^viii	106.2 (5)
O1^vi—Si1—Al1^vii	33.3 (3)	Al1^xvi—N3—Si1^viii	106.2
N1^vi—Si1—Al1^vii	33.3 (3)	Si1^xvi—N3—Si1^viii	106.2 (5)
O1^vii—Si1—Al1^vii	88.8 (2)	Si2—N3—Al1^viii	112.6 (5)
N1^vii—Si1—Al1^vii	88.8 (2)	Al1^vi—N3—Al1^viii	106.2 (5)
O3^ix—Si1—Al1^vii	143.1 (3)	Si1^vi—N3—Al1^viii	106.2 (5)
N3^ix—Si1—Al1^vii	143.1 (3)	Al1^xvi—N3—Al1^viii	106.2 (5)
N2—Si1—Al1^vi	96.0 (2)	Si1^xvi—N3—Al1^viii	106.2 (5)
O1^vi—Si1—Al1^vi	88.8 (2)	Si1^viii—N3—Al1^viii	0.0 (2)

Symmetry codes: (i) −y+1, x−y+1, z; (ii) −x+y, −x+1, z; (iii) −x+1, −y+1, z−1/2; (iv) y, −x+y+1, z−1/2; (v) x−y, x, z−1/2; (vi) −x+y+1, −x+1, z; (vii) −y+1, x−y, z; (viii) x−1, y, z; (ix) x+1, y, z; (x) x, y−1, z; (xi) x−y−1, x−1, z−1/2; (xii) −x+1, −y, z−1/2; (xiii) x−y, x−1, z−1/2; (xiv) x−y+1, x, z−1/2; (xv) x−y+1, x, z+1/2; (xvi) −y, x−y−1, z.

Disordered model (Ce_0.1Ba_0.4Lu_0.5)(Ba_0.5Lu_0.5) (Al_0.05Si_0.95)₄ (N_0.99O_0.01)₇ top

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.042, 0.115, 1.32
No. of reflections	395
No. of parameters	39
No. of restraints	1
Δρ_max, Δρ_min (e Å^-3)	5.52, -3.46
Absolute structure	Refined as an inversion twin
Absolute structure parameter	0.12 (9)

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Format		BIBTeX
		EndNote
		RefMan
		Refer
		Medline
		CIF
		SGML
		Text
		Plain Text

Search IUCr Journals		doi		Advanced search
Author		volume	page