Dopant positions in strontium/chromium- and barium-doped KTP, determined with synchrotron X-radiation

Norberg, S.T.; Streltsov, V.A.; Svensson, G.; Albertsson, J.

doi:10.1107/S0108768100012866

Dopant positions in strontium/chromium- and barium-doped KTP, determined with synchrotron X-radiation

S. T. Norberg, V. A. Streltsov, G. Svensson and J. Albertsson

Structure factors for strontium/chromium- (Sr/Cr) and barium- (Ba) doped potassium titanyl phosphate (KTiOPO₄, KTP) were measured with focused synchrotron X-radiation [0.75000 (9) Å] using a fast avalanche photodiode counter. Space group Pna2₁, Z = 8, a = 12.786 (2), b = 6.3927 (8), c = 10.5585 (9) Å, T = 293 (1) K, R = 0.028 (SrCrKTP); a = 12.851 (6), b = 6.418 (3), c = 10.620 (5) Å, T = 120 (1) K, R = 0.031 (BaKTP). The refinement of the dopant positions showed that Ba²⁺ is positioned in the larger of the two K cavities of KTP, while the smaller Sr²⁺ ion is located in both. Split positions are found for the strontium dopant in both cavities and they are located in the positive c direction from the potassium cation. The chromium dopant has two different oxidation states, namely +III and +VI; in both states the dopant is located inside the TiO₆ octahedra. The two structures show slightly less distorted TiO₆ octahedra than pure KTP.

Keywords: Dopants; Synchrotron radiation; Cavities.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768100012866/os0060sup1.cif Contains datablocks global, SrCrKTP, BaKTP
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768100012866/os0060SrCrKTPsup2.hkl Contains datablock SrCrKTP
	Structure factor file (CIF format) https://doi.org/10.1107/S0108768100012866/os0060BaKTPsup3.hkl Contains datablock BaKTP

Computing details top

For both compounds, data collection: BL14A (Tsukuba, Japan); cell refinement: BL14A (Tsukuba, Japan); data reduction: Xtal3.6 (Hall et al., 1999) DIFDAT ADDREF ABSORB SORTRF; program(s) used to refine structure: Xtal3.6 (Hall et al., 1999) CRYLSQ; molecular graphics: ORTEPIII (Burnett & Johnson, 1996) and Xtal3.6 (Hall et al., 1999) FOURR SLANT CONTRS; software used to prepare material for publication: Xtal3.6 (Hall et al., 1999) BONDLA ATABLE CIFIO.

(SrCrKTP) top

Crystal data top

Sr_0.06K_0.87Cr_0.05Ti_0.95OPO₄	Reflections used for the determination of the unit cell: (0 12 0), (0 -12 0), (20 0 0), (-20 0 0), (8 0 16), (8 0 -16), (-8 0 16), (-8 0 -16), (0 4 16), (0 4 -16), (0 -4 16), (0 -4 -16).
M_r = 198.13	D_x = 3.050 Mg m⁻³
Orthorhombic, Pna2₁	Melting point: not measured K
Hall symbol: p 2c -2n	Synchrotron x-ray vertical wiggler radiation, λ = 0.75000 (9) Å
a = 12.786 (2) Å	Cell parameters from 12 reflections
b = 6.3927 (8) Å	θ = 35.9–44.8°
c = 10.5585 (9) Å	µ = 4.11 mm⁻¹
V = 863.03 (19) Å³	T = 293 K
Z = 8	Rectangular, light brown
F(000) = 766.57	0.06 × 0.05 × 0.04 mm

Data collection top

Bl14a 4-circle diffractometer	10124 reflections with F > 2σ(F)
Radiation source: photon factory bl14a	R_int = 0.060
Si(111) monochromator	θ_max = 64.9°, θ_min = 3.4°
ω–2θ scans	h = −28→28
Absorption correction: analytical Alcock, N. W. 1974. Absorption and Extinction Corrections: Calculation Methods and Standard Tests. Acta Cryst. A30, 332-335	k = −14→14
T_min = 0.805, T_max = 0.858	l = −25→23
40331 measured reflections	6 standard reflections every 200 reflections
10124 independent reflections	intensity decay: 23%

Refinement top

Refinement on F	w = 1/σ²(F)
Least-squares matrix: full	(Δ/σ)_max = 0.019
R[F² > 2σ(F²)] = 0.028	Δρ_max = 1.20 e Å⁻³
wR(F²) = 0.032	Δρ_min = −1.45 e Å⁻³
S = 2.49	Extinction correction: Gaussian (Zachariasen, 1967), Eq22 p292 "Cryst. Comp." Munksgaard 1970
10124 reflections	Extinction coefficient: 0.000
194 parameters	Absolute structure: Flack XABS refined
0 restraints	Absolute structure parameter: 0.465 (10)
2 constraints

Crystal data top

Sr_0.06K_0.87Cr_0.05Ti_0.95OPO₄	V = 863.03 (19) Å³
M_r = 198.13	Z = 8
Orthorhombic, Pna2₁	Synchrotron x-ray vertical wiggler radiation, λ = 0.75000 (9) Å
a = 12.786 (2) Å	µ = 4.11 mm⁻¹
b = 6.3927 (8) Å	T = 293 K
c = 10.5585 (9) Å	0.06 × 0.05 × 0.04 mm

Data collection top

Bl14a 4-circle diffractometer	10124 reflections with F > 2σ(F)
Absorption correction: analytical Alcock, N. W. 1974. Absorption and Extinction Corrections: Calculation Methods and Standard Tests. Acta Cryst. A30, 332-335	R_int = 0.060
T_min = 0.805, T_max = 0.858	6 standard reflections every 200 reflections
40331 measured reflections	intensity decay: 23%
10124 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.028	0 restraints
wR(F²) = 0.032	Δρ_max = 1.20 e Å⁻³
S = 2.49	Δρ_min = −1.45 e Å⁻³
10124 reflections	Absolute structure: Flack XABS refined
194 parameters	Absolute structure parameter: 0.465 (10)

Special details top

Refinement. Two constraints used during the refinement of the population: H-atom parameters constrained pop(Cr1)=1.0–1.0*pop(Ti1) H-atom parameters constrained pop(Cr2)=1.0–1.0*pop(Ti2)

No restraints used.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
K1	0.37755 (5)	0.22053 (9)	0.30331 (8)	0.01901 (18)	.857 (2)
Sr1a	0.3898 (6)	0.2116 (9)	0.3398 (8)	0.019 (2)	.040 (1)
Sr1b	0.3945 (9)	0.2022 (17)	0.4372 (12)	0.026 (4)	.023 (1)
K2	0.10548 (4)	0.30046 (11)	0.05796 (8)	0.0204 (2)	.882 (2)
Sr2a	0.1047 (6)	0.3032 (11)	0.0968 (8)	0.016 (2)	.033 (1)
Sr2b	0.1219 (10)	0.2783 (13)	0.1953 (11)	0.025 (4)	.020 (1)
Ti1	0.372899 (17)	0.49998 (3)	−0.00666 (6)	0.00705 (6)	.955 (1)
Cr1	0.3874 (5)	0.5069 (7)	0.0214 (6)	0.0096 (7)*	.045 (1)
Ti2	0.246829 (14)	0.73301 (4)	0.24415 (7)	0.00664 (6)	.948 (1)
Cr2	0.2450 (3)	0.7862 (6)	0.2666 (5)	0.0096 (13)	.052 (1)
P1	0.498123 (18)	0.66508 (4)	0.25210 (9)	0.00661 (7)
P2	0.18034 (2)	0.49796 (4)	0.50376 (6)	0.00665 (9)
O1	0.48594 (9)	0.51487 (18)	0.14126 (12)	0.0111 (3)
O2	0.50963 (8)	0.5347 (2)	0.37442 (11)	0.0110 (3)
O3	0.40048 (6)	0.80241 (15)	0.27093 (10)	0.0098 (3)
O4	0.59383 (6)	0.80702 (15)	0.23196 (10)	0.0101 (3)
O11	0.27536 (8)	0.53370 (16)	0.13381 (11)	0.0105 (3)
O12	0.22366 (8)	0.9591 (2)	0.38055 (12)	0.0113 (3)
O5	0.11202 (9)	0.68890 (17)	0.53274 (11)	0.0097 (3)
O6	0.11110 (9)	0.30816 (16)	0.47780 (11)	0.0109 (3)
O7	0.25287 (8)	0.4608 (2)	0.61869 (12)	0.0111 (3)
O8	0.25264 (8)	0.53903 (18)	0.390 (2)	0.0111 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
K1	0.0233 (2)	0.01156 (13)	0.0222 (2)	−0.00414 (12)	0.00637 (16)	−0.00103 (15)
Sr1a	0.022 (2)	0.0080 (14)	0.028 (3)	−0.0070 (12)	−0.002 (2)	0.0035 (18)
Sr1b	0.019 (3)	0.015 (3)	0.042 (7)	−0.007 (3)	−0.001 (4)	0.003 (4)
K2	0.01290 (14)	0.0231 (2)	0.0251 (2)	−0.00521 (12)	0.0003 (2)	0.0010 (2)
Sr2a	0.014 (2)	0.0110 (18)	0.024 (3)	−0.0076 (13)	0.003 (2)	−0.003 (2)
Sr2b	0.038 (5)	0.007 (2)	0.030 (5)	−0.012 (3)	0.014 (4)	−0.007 (3)
Ti1	0.00728 (6)	0.00626 (6)	0.00761 (7)	0.00012 (4)	−0.00117 (6)	−0.00040 (5)
Ti2	0.00527 (5)	0.00827 (7)	0.00637 (7)	0.00019 (5)	0.00071 (6)	0.00141 (7)
Cr2	0.0118 (12)	0.0044 (10)	0.0128 (16)	0.0012 (9)	0.0004 (9)	−0.0019 (10)
P1	0.00533 (6)	0.00733 (7)	0.00717 (7)	−0.00011 (5)	−0.00123 (9)	−0.00016 (11)
P2	0.00756 (9)	0.00617 (8)	0.00620 (9)	0.00036 (6)	0.00024 (7)	0.00086 (6)
O1	0.0099 (3)	0.0125 (3)	0.0108 (3)	0.0021 (3)	−0.0026 (3)	−0.0040 (2)
O2	0.0090 (3)	0.0138 (3)	0.0102 (3)	−0.0016 (3)	−0.0027 (2)	0.0038 (3)
O3	0.0059 (2)	0.0109 (3)	0.0126 (3)	0.00121 (18)	0.00016 (17)	−0.0015 (2)
O4	0.0056 (2)	0.0113 (3)	0.0133 (4)	−0.00129 (17)	0.00043 (18)	0.0009 (2)
O11	0.0093 (3)	0.0113 (3)	0.0109 (3)	−0.0010 (2)	0.0024 (2)	−0.0025 (3)
O12	0.0092 (3)	0.0123 (3)	0.0124 (3)	−0.0008 (3)	0.0028 (3)	−0.0022 (3)
O5	0.0112 (3)	0.0065 (2)	0.0116 (3)	0.0010 (2)	0.0022 (2)	−0.0002 (2)
O6	0.0128 (3)	0.0066 (3)	0.0134 (3)	−0.0015 (2)	−0.0025 (3)	−0.0004 (2)
O7	0.0112 (4)	0.0124 (3)	0.0096 (3)	−0.0022 (3)	−0.0030 (2)	0.0039 (3)
O8	0.0120 (3)	0.0123 (3)	0.0089 (3)	0.0029 (3)	0.0036 (2)	0.0031 (3)

Bond lengths (Å) top

K1—Sr1a	0.420 (8)	K2—P2	3.4011 (8)
K1—Sr1b	1.435 (13)	K2—O11	2.7537 (12)
K1—K2	4.3674 (11)	K2—O7	2.8994 (14)
K1—Sr2a	4.148 (8)	K2—Ti2	3.8441 (9)
K1—Sr2b	3.481 (13)	K2—P1	3.5963 (12)
K1—Ti1	3.7291 (10)	K2—O2	2.9678 (14)
K1—Cr1	3.497 (6)	K2—O8	3.036 (13)
K1—Ti2	3.5913 (7)	K2—Ti2	3.8381 (11)
K1—Cr2	3.276 (4)	K2—Cr2	3.624 (5)
K1—P1	3.2780 (7)	K2—O3	3.0315 (14)
K1—P2	3.5463 (10)	K2—O4	3.1134 (13)
K1—O1	2.8963 (14)	K2—O12	3.0513 (14)
K1—O2	2.7294 (13)	K2—Ti1	3.6052 (7)
K1—O3	2.7106 (12)	K2—Cr1	3.432 (6)
K1—O11	2.9863 (13)	K2—O1	2.6783 (13)
K1—O12	2.7073 (13)	K2—O5	2.7944 (13)
K1—O5	2.8671 (14)	Sr2a—Sr2b	1.075 (14)
K1—O7	3.0557 (14)	Sr2a—Ti1	3.813 (7)
K1—O8	2.746 (8)	Sr2a—P2	3.511 (7)
K1—Ti2	3.7305 (8)	Sr2a—O11	2.662 (7)
K1—K2	3.8063 (11)	Sr2a—O7	2.857 (7)
K1—Sr2a	4.095 (8)	Sr2a—Ti2	3.643 (7)
K1—K2ⁱ	4.5848 (11)	Sr2a—O4	2.875 (8)
K1—K2ⁱⁱ	3.9016 (11)	Sr2a—Ti1	3.706 (7)
K1—Sr2aⁱⁱ	3.635 (8)	Sr2a—Cr1	3.504 (9)
K1—Sr2bⁱⁱ	3.326 (13)	Sr2a—O1	2.581 (7)
Sr1a—Sr1b	1.031 (15)	Sr2a—O5	2.852 (7)
Sr1a—K2	4.732 (8)	Sr2b—Cr2	3.597 (10)
Sr1a—Sr2a	4.496 (11)	Sr2b—O11	2.634 (11)
Sr1a—Sr2b	3.774 (14)	Sr2b—O12	3.112 (10)
Sr1a—Ti2	3.704 (6)	Sr2b—O7	2.709 (10)
Sr1a—Cr2	3.379 (8)	Sr2b—O8	3.132 (19)
Sr1a—P1	3.344 (6)	Sr2b—Ti2	3.357 (10)
Sr1a—O1	3.109 (7)	Sr2b—Ti1	3.616 (11)
Sr1a—O2	2.598 (6)	Sr2b—O4	2.703 (8)
Sr1a—O3	2.718 (6)	Sr2b—P1	3.301 (10)
Sr1a—O12	2.702 (7)	Sr2b—O1	2.619 (11)
Sr1a—O6ⁱⁱ	3.185 (7)	Sr2b—O2	3.105 (11)
Sr1a—O8	2.782 (8)	Sr2b—O6	2.992 (11)
Sr1a—K2	3.495 (7)	Ti1—Cr1	0.352 (7)
Sr1a—Sr2a	3.766 (11)	Ti1—O1	2.1301 (13)
Sr1a—Sr2b	4.667 (13)	Ti1—O11	1.9498 (12)
Sr1a—K2ⁱ	4.414 (7)	Ti1—O5	2.0408 (11)
Sr1a—Sr2aⁱ	4.655 (10)	Ti1—O2	1.9702 (12)
Sr1a—K2ⁱⁱ	4.058 (8)	Ti1—O6	1.9875 (11)
Sr1a—Sr2aⁱⁱ	3.761 (11)	Ti1—O12	1.7352 (13)
Sr1a—Sr2bⁱⁱ	3.338 (14)	Cr1—O1	1.786 (7)
Sr1b—Sr2b	4.348 (17)	Cr1—O11	1.869 (7)
Sr1b—O2	2.669 (11)	Cr1—O5	2.036 (5)
Sr1b—O3	3.102 (11)	Cr1—O2	2.052 (7)
Sr1b—O4	3.116 (13)	Cr1—O6	1.980 (5)
Sr1b—O12	2.747 (11)	Cr1—O12	2.079 (7)
Sr1b—O6ⁱⁱ	2.803 (11)	Ti2—Cr2	0.415 (4)
Sr1b—O8	2.858 (12)	Ti2—O3	2.0339 (9)
Sr1b—Ti1	3.581 (11)	Ti2—O12	2.0618 (14)
Sr1b—Cr1	3.467 (13)	Ti2—O7	1.9686 (14)
Sr1b—O1	3.202 (12)	Ti2—O11	1.7646 (12)
Sr1b—K2	2.868 (11)	Ti2—O8	1.981 (18)
Sr1b—Sr2a	3.057 (14)	Ti2—O4	1.9771 (9)
Sr1b—Sr2b	3.849 (15)	Cr2—O3	1.992 (4)
Sr1b—Ti1	3.703 (11)	Cr2—O12	1.656 (5)
Sr1b—O11	3.192 (12)	Cr2—O7	1.919 (5)
Sr1b—K2ⁱ	4.031 (11)	Cr2—O8	2.053 (15)
Sr1b—Sr2aⁱ	4.195 (13)	Cr2—O4	2.055 (4)
Sr1b—Sr2bⁱ	4.586 (15)	P1—O1	1.5218 (14)
Sr1b—Ti2	3.716 (12)	P1—O2	1.5441 (15)
Sr1b—P2	3.401 (11)	P1—O3	1.5392 (9)
Sr1b—O7	3.112 (12)	P1—O4	1.5382 (9)
Sr1b—Sr2aⁱⁱ	4.488 (15)	P2—O5	1.5319 (11)
Sr1b—Sr2bⁱⁱ	3.872 (17)	P2—O7	1.5457 (13)
K2—Sr2a	0.410 (9)	P2—O6	1.5268 (11)
K2—Sr2b	1.472 (11)	P2—O8	1.536 (18)
K2—Ti1	3.7127 (8)

Symmetry codes: (i) −x+1/2, y+1/2, z+1/2; (ii) x+1/2, −y+1/2, z.

(BaKTP) top

Crystal data top

Ba_0.06K_0.88TiOPO₄	Reflections used for the determination of the unit cell: (20 0 -6), (-20 0 6), (16 -4 0), (-16 4 0), (0 4 12), (0 -4 12), (16 0 0), (-16 0 0), (0 10 0), (0 -10 0), (0 0 20), (0 0 -20).
M_r = 201.6	D_x = 3.057 Mg m⁻³
Orthorhombic, Pna2₁	Melting point: not measured K
Hall symbol: p 2c -2n	Synchrotron x-ray vertical wiggler radiation, λ = 0.75000 (9) Å
a = 12.851 (6) Å	Cell parameters from 12 reflections
b = 6.418 (3) Å	θ = 25.3–45.0°
c = 10.620 (5) Å	µ = 3.61 mm⁻¹
V = 876.0 (7) Å³	T = 120 K
Z = 8	Prism, light green-brown
F(000) = 776.86	0.03 × 0.02 × 0.02 mm

Data collection top

Bl14a 4-circle diffractometer	2631 reflections with F > 2σ(F)
Radiation source: photon factory bl14a	R_int = 0.079
Si(111) monochromator	θ_max = 32.4°, θ_min = 3.4°
ω–2θ scans	h = −18→18
Absorption correction: analytical Alcock, N. W. 1974. Absorption and Extinction Corrections: Calculation Methods and Standard Tests. Acta Cryst. A30, 332-335	k = −9→9
T_min = 0.896, T_max = 0.945	l = −15→15
10098 measured reflections	6 standard reflections every 94 reflections
2663 independent reflections	intensity decay: 2%

Refinement top

Refinement on F	w = 1/σ²(F)
Least-squares matrix: full	(Δ/σ)_max = 0.001
R[F² > 2σ(F²)] = 0.031	Δρ_max = 0.72 e Å⁻³
wR(F²) = 0.045	Δρ_min = −0.72 e Å⁻³
S = 3.34	Extinction correction: Gaussian (Zachariasen, 1967), Eq22 p292 "Cryst. Comp." Munksgaard 1970
2631 reflections	Extinction coefficient: 8997 (2536)
150 parameters	Absolute structure: Flack XABS refined
0 restraints	Absolute structure parameter: 0.56 (5)
0 constraints

Crystal data top

Ba_0.06K_0.88TiOPO₄	V = 876.0 (7) Å³
M_r = 201.6	Z = 8
Orthorhombic, Pna2₁	Synchrotron x-ray vertical wiggler radiation, λ = 0.75000 (9) Å
a = 12.851 (6) Å	µ = 3.61 mm⁻¹
b = 6.418 (3) Å	T = 120 K
c = 10.620 (5) Å	0.03 × 0.02 × 0.02 mm

Data collection top

Bl14a 4-circle diffractometer	2631 reflections with F > 2σ(F)
Absorption correction: analytical Alcock, N. W. 1974. Absorption and Extinction Corrections: Calculation Methods and Standard Tests. Acta Cryst. A30, 332-335	R_int = 0.079
T_min = 0.896, T_max = 0.945	6 standard reflections every 94 reflections
10098 measured reflections	intensity decay: 2%
2663 independent reflections

Refinement top

R[F² > 2σ(F²)] = 0.031	0 restraints
wR(F²) = 0.045	Δρ_max = 0.72 e Å⁻³
S = 3.34	Δρ_min = −0.72 e Å⁻³
2631 reflections	Absolute structure: Flack XABS refined
150 parameters	Absolute structure parameter: 0.56 (5)

Special details top

Refinement. No constrints or restraints used.

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

	x	y	z	U_iso*/U_eq	Occ. (<1)
K1	0.37678 (11)	0.2210 (2)	0.30754 (18)	0.0081 (6)	1.000 (4)
K2	0.1073 (11)	0.300 (2)	0.0568 (13)	0.007 (2)	0.755 (10)
Ba2	0.104 (2)	0.305 (4)	0.069 (2)	0.006 (3)*	0.123 (3)
Ti1	0.37269 (8)	0.50034 (16)	0.00013 (17)	0.0038 (4)
Ti2	0.24644 (9)	0.73294 (16)	0.25070 (16)	0.0035 (4)
P1	0.49818 (13)	0.6639 (2)	0.2582 (2)	0.0030 (6)
P2	0.18075 (11)	0.4977 (2)	0.5104 (2)	0.0032 (6)
O1	0.4863 (4)	0.5128 (7)	0.1485 (4)	0.006 (2)
O2	0.5098 (4)	0.5347 (8)	0.3815 (4)	0.005 (2)
O3	0.4003 (4)	0.8019 (7)	0.2769 (4)	0.006 (2)
O4	0.5937 (3)	0.8077 (7)	0.2389 (4)	0.0044 (19)
O11	0.2752 (4)	0.5333 (7)	0.1403 (4)	0.005 (2)
O12	0.2238 (4)	0.9586 (8)	0.3873 (4)	0.005 (2)
O5	0.1118 (4)	0.6887 (7)	0.5385 (4)	0.005 (2)
O6	0.1110 (4)	0.3085 (7)	0.4852 (4)	0.006 (2)
O7	0.2530 (4)	0.4608 (8)	0.6259 (4)	0.006 (2)
O8	0.2530 (4)	0.5388 (8)	0.397 (3)	0.005 (2)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
K1	0.0107 (6)	0.0036 (5)	0.0102 (6)	−0.0021 (5)	0.0029 (5)	−0.0011 (5)
K2	0.005 (2)	0.009 (2)	0.008 (3)	−0.0021 (9)	0.002 (2)	−0.001 (2)
Ti1	0.0045 (4)	0.0017 (4)	0.0053 (4)	0.0000 (4)	−0.0005 (5)	−0.0003 (3)
Ti2	0.0029 (4)	0.0036 (4)	0.0039 (4)	−0.0002 (3)	0.0000 (4)	0.0014 (4)
P1	0.0027 (6)	0.0026 (6)	0.0036 (6)	0.0003 (5)	−0.0003 (5)	−0.0005 (6)
P2	0.0036 (6)	0.0021 (5)	0.0038 (6)	0.0002 (5)	0.0004 (6)	0.0001 (5)
O1	0.005 (2)	0.004 (2)	0.008 (2)	0.0006 (16)	−0.0025 (17)	−0.0028 (15)
O2	0.004 (2)	0.005 (2)	0.007 (2)	−0.0005 (16)	−0.0020 (16)	0.0005 (16)
O3	0.004 (2)	0.0044 (18)	0.008 (2)	−0.0007 (15)	−0.0009 (16)	−0.0014 (16)
O4	0.0028 (18)	0.0050 (18)	0.005 (2)	−0.0003 (14)	0.0004 (16)	−0.0007 (17)
O11	0.005 (2)	0.005 (2)	0.007 (2)	−0.0011 (17)	−0.0011 (17)	0.0011 (16)
O12	0.006 (2)	0.006 (2)	0.004 (2)	−0.0010 (18)	0.0016 (16)	−0.0005 (16)
O5	0.0050 (19)	0.0010 (17)	0.008 (2)	0.0006 (15)	0.0006 (16)	0.0013 (15)
O6	0.007 (2)	0.0024 (17)	0.008 (2)	−0.0012 (15)	−0.0025 (17)	−0.0005 (16)
O7	0.004 (2)	0.005 (2)	0.007 (2)	−0.0008 (16)	0.0002 (16)	0.0007 (17)
O8	0.007 (2)	0.004 (2)	0.005 (2)	0.0019 (16)	0.0018 (16)	0.0030 (16)

Geometric parameters (Å, º) top

K1—K2	4.399 (14)	K2—O5	2.823 (15)
K1—Ba2	4.36 (3)	Ba2—Ti1	3.75 (3)
K1—Ti1	3.725 (3)	Ba2—P2	3.45 (3)
K1—Ti2	3.603 (2)	Ba2—O4	3.07 (2)
K1—P1	3.285 (2)	Ba2—O11	2.75 (3)
K1—P2	3.544 (3)	Ba2—O7	2.94 (3)
K1—O1	2.888 (5)	Ba2—Ti2	3.82 (2)
K1—O2	2.756 (5)	Ba2—O2	3.02 (2)
K1—O3	2.726 (5)	Ba2—O8	3.11 (3)
K1—O11	2.979 (5)	Ba2—O3	3.10 (2)
K1—O12	2.724 (5)	Ba2—O12	3.10 (3)
K1—O5	2.868 (5)	Ba2—Ti1	3.63 (3)
K1—O7	3.048 (5)	Ba2—O1	2.67 (3)
K1—O8	2.755 (11)	Ba2—O5	2.79 (3)
K1—Ti2	3.737 (2)	Ti1—O1	2.149 (5)
K1—K2	3.786 (14)	Ti1—O11	1.957 (5)
K1—Ba2	3.86 (2)	Ti1—O5	2.051 (5)
K1—K2ⁱ	4.569 (14)	Ti1—O6	1.996 (5)
K1—Ba2ⁱ	4.67 (2)	Ti1—O2	1.979 (5)
K1—K2ⁱⁱ	3.986 (14)	Ti1—O12	1.745 (5)
K1—Ba2ⁱⁱ	3.87 (2)	Ti2—O3	2.045 (5)
K2—Ba2	0.14 (3)	Ti2—O12	2.071 (5)
K2—Ti1	3.694 (14)	Ti2—O7	1.974 (5)
K2—P2	3.382 (14)	Ti2—O4	1.984 (5)
K2—O4	3.178 (14)	Ti2—O11	1.776 (5)
K2—O11	2.771 (15)	Ti2—O8	1.99 (2)
K2—O7	2.918 (15)	P1—O1	1.525 (5)
K2—P1	3.557 (14)	P1—O2	1.556 (5)
K2—O2	2.939 (15)	P1—O3	1.551 (5)
K2—O8	2.99 (2)	P1—O4	1.549 (5)
K2—Ti2	3.780 (14)	P2—O5	1.541 (5)
K2—O3	2.973 (14)	P2—O7	1.557 (5)
K2—O12	2.997 (15)	P2—O6	1.533 (5)
K2—Ti1	3.630 (14)	P2—O8	1.54 (2)
K2—O1	2.721 (15)

K2—K1—Ba2	1.8 (4)	Ti1—K2—O5	34.26 (19)
K2—K1—Ti1	53.31 (18)	O1—K2—O5	58.2 (3)
K2—K1—Ti2	68.48 (18)	K1—Ba2—K2	106 (12)
K2—K1—P1	100.21 (19)	K1—Ba2—Ti1	54.1 (3)
K2—K1—P2	48.96 (18)	K1—Ba2—P2	52.4 (4)
K2—K1—O1	87.4 (2)	K1—Ba2—O4	78.1 (5)
K2—K1—O2	125.2 (2)	K1—Ba2—O11	42.5 (4)
K2—K1—O3	97.4 (2)	K1—Ba2—O7	44.3 (4)
K2—K1—O11	38.4 (2)	K1—Ba2—Ti2	53.9 (3)
K2—K1—O12	72.0 (2)	K1—Ba2—K1	101.8 (5)
K2—K1—O5	56.3 (2)	K1—Ba2—O2	134.6 (8)
K2—K1—O7	41.4 (2)	K1—Ba2—O8	78.3 (7)
K2—K1—O8	70.6 (5)	K1—Ba2—K1	116.9 (6)
K2—K1—Ti2	56.46 (18)	K1—Ba2—O3	126.5 (7)
K2—K1—K2	123.3 (3)	K1—Ba2—O12	80.0 (6)
K2—K1—Ba2	124.5 (4)	K1—Ba2—K1	102.8 (5)
K2—K1—K2ⁱ	107.0 (3)	K1—Ba2—Ti1	135.1 (6)
K2—K1—Ba2ⁱ	108.0 (4)	K1—Ba2—O1	100.2 (6)
K2—K1—K2ⁱⁱ	100.6 (3)	K1—Ba2—O5	150.2 (7)
K2—K1—Ba2ⁱⁱ	101.7 (4)	K2—Ba2—Ti1	67 (12)
Ba2—K1—Ti1	54.5 (3)	K2—Ba2—P2	58 (12)
Ba2—K1—Ti2	68.7 (3)	K2—Ba2—O4	137 (12)
Ba2—K1—P1	100.5 (3)	K2—Ba2—O11	97 (12)
Ba2—K1—P2	50.6 (3)	K2—Ba2—O7	81 (12)
Ba2—K1—O1	88.4 (3)	K2—Ba2—Ti2	118 (12)
Ba2—K1—O2	125.1 (3)	K2—Ba2—K1	43 (11)
Ba2—K1—O3	98.1 (3)	K2—Ba2—O2	54 (12)
Ba2—K1—O11	38.6 (3)	K2—Ba2—O8	33 (11)
Ba2—K1—O12	71.1 (3)	K2—Ba2—K1	57 (11)
Ba2—K1—O5	58.1 (3)	K2—Ba2—O3	22 (12)
Ba2—K1—O7	42.3 (3)	K2—Ba2—O12	43 (12)
Ba2—K1—O8	69.1 (6)	K2—Ba2—K1	146 (13)
Ba2—K1—Ti2	55.7 (3)	K2—Ba2—Ti1	87 (12)
Ba2—K1—K2	122.5 (4)	K2—Ba2—O1	108 (12)
Ba2—K1—Ba2	123.7 (5)	K2—Ba2—O5	102 (12)
Ba2—K1—K2ⁱ	105.8 (4)	Ti1—Ba2—P2	54.4 (4)
Ba2—K1—Ba2ⁱ	106.8 (5)	Ti1—Ba2—O4	83.3 (6)
Ba2—K1—K2ⁱⁱ	102.3 (4)	Ti1—Ba2—O11	30.4 (3)
Ba2—K1—Ba2ⁱⁱ	103.4 (5)	Ti1—Ba2—O7	73.4 (6)
Ti1—K1—Ti2	105.37 (6)	Ti1—Ba2—Ti2	54.3 (4)
Ti1—K1—P1	56.67 (5)	Ti1—Ba2—K1	95.9 (5)
Ti1—K1—P2	53.93 (5)	Ti1—Ba2—O2	120.7 (7)
Ti1—K1—O1	35.13 (10)	Ti1—Ba2—O8	61.5 (5)
Ti1—K1—O2	84.65 (10)	Ti1—Ba2—K1	64.5 (4)
Ti1—K1—O3	111.83 (11)	Ti1—Ba2—O3	79.8 (5)
Ti1—K1—O11	31.52 (10)	Ti1—Ba2—O12	27.5 (2)
Ti1—K1—O12	124.06 (11)	Ti1—Ba2—K1	146.9 (7)
Ti1—K1—O5	33.13 (9)	Ti1—Ba2—Ti1	153.5 (7)
Ti1—K1—O7	72.63 (10)	Ti1—Ba2—O1	146.9 (9)
Ti1—K1—O8	86.4 (5)	Ti1—Ba2—O5	152.6 (8)
Ti1—K1—Ti2	55.18 (4)	P2—Ba2—O4	127.0 (8)
Ti1—K1—K2	163.1 (2)	P2—Ba2—O11	73.3 (6)
Ti1—K1—Ba2	164.6 (4)	P2—Ba2—O7	26.7 (2)
Ti1—K1—K2ⁱ	96.70 (18)	P2—Ba2—Ti2	96.7 (6)
Ti1—K1—Ba2ⁱ	97.8 (3)	P2—Ba2—K1	52.6 (3)
Ti1—K1—K2ⁱⁱ	56.0 (2)	P2—Ba2—O2	86.6 (6)
Ti1—K1—Ba2ⁱⁱ	57.1 (4)	P2—Ba2—O8	26.6 (5)
Ti2—K1—P1	161.17 (8)	P2—Ba2—K1	102.3 (6)
Ti2—K1—P2	53.29 (4)	P2—Ba2—O3	80.2 (5)
Ti2—K1—O1	133.80 (12)	P2—Ba2—O12	59.8 (5)
Ti2—K1—O2	166.26 (12)	P2—Ba2—K1	134.3 (7)
Ti2—K1—O3	34.28 (10)	P2—Ba2—Ti1	108.1 (6)
Ti2—K1—O11	106.34 (11)	P2—Ba2—O1	94.3 (7)
Ti2—K1—O12	34.82 (11)	P2—Ba2—O5	141.5 (9)
Ti2—K1—O5	78.11 (10)	O4—Ba2—O11	56.1 (5)
Ti2—K1—O7	33.21 (10)	O4—Ba2—O7	120.9 (8)
Ti2—K1—O8	115.64 (12)	O4—Ba2—Ti2	31.1 (3)
Ti2—K1—Ti2	121.94 (6)	O4—Ba2—K1	179.2 (8)
Ti2—K1—K2	61.5 (2)	O4—Ba2—O2	146.2 (10)
Ti2—K1—Ba2	63.2 (4)	O4—Ba2—O8	144.7 (10)
Ti2—K1—K2ⁱ	145.64 (18)	O4—Ba2—K1	82.3 (6)
Ti2—K1—Ba2ⁱ	145.3 (3)	O4—Ba2—O3	126.2 (8)
Ti2—K1—K2ⁱⁱ	101.7 (2)	O4—Ba2—O12	98.0 (7)
Ti2—K1—Ba2ⁱⁱ	101.7 (4)	O4—Ba2—K1	67.6 (5)
P1—K1—P2	107.88 (7)	O4—Ba2—Ti1	121.3 (8)
P1—K1—O1	27.65 (10)	O4—Ba2—O1	114.0 (8)
P1—K1—O2	28.16 (10)	O4—Ba2—O5	90.8 (7)
P1—K1—O3	141.47 (12)	O11—Ba2—O7	81.0 (7)
P1—K1—O11	62.03 (11)	O11—Ba2—Ti2	25.2 (3)
P1—K1—O12	158.06 (12)	O11—Ba2—K1	123.3 (8)
P1—K1—O5	83.09 (10)	O11—Ba2—O2	151.1 (9)
P1—K1—O7	129.29 (12)	O11—Ba2—O8	88.9 (8)
P1—K1—O8	71.9 (2)	O11—Ba2—K1	77.2 (6)
P1—K1—Ti2	54.99 (5)	O11—Ba2—O3	107.0 (8)
P1—K1—K2	134.7 (2)	O11—Ba2—O12	55.2 (5)
P1—K1—Ba2	133.1 (4)	O11—Ba2—K1	116.5 (7)
P1—K1—K2ⁱ	50.70 (18)	O11—Ba2—Ti1	175.6 (8)
P1—K1—Ba2ⁱ	51.3 (3)	O11—Ba2—O1	140.5 (9)
P1—K1—K2ⁱⁱ	64.6 (2)	O11—Ba2—O5	145.0 (10)
P1—K1—Ba2ⁱⁱ	64.8 (4)	O7—Ba2—Ti2	97.9 (7)
P2—K1—O1	80.96 (11)	O7—Ba2—K1	59.0 (4)
P2—K1—O2	132.73 (11)	O7—Ba2—O2	90.4 (7)
P2—K1—O3	61.18 (11)	O7—Ba2—O8	48.5 (6)
P2—K1—O11	69.50 (10)	O7—Ba2—K1	128.9 (8)
P2—K1—O12	82.90 (11)	O7—Ba2—O3	102.2 (7)
P2—K1—O5	25.09 (9)	O7—Ba2—O12	85.4 (7)
P2—K1—O7	25.95 (9)	O7—Ba2—K1	107.8 (7)
P2—K1—O8	119.0 (5)	O7—Ba2—Ti1	98.5 (7)
P2—K1—Ti2	96.79 (6)	O7—Ba2—O1	73.5 (6)
P2—K1—K2	110.2 (2)	O7—Ba2—O5	131.0 (9)
P2—K1—Ba2	112.0 (4)	Ti2—Ba2—K1	148.3 (7)
P2—K1—K2ⁱ	148.69 (18)	Ti2—Ba2—O2	167.8 (8)
P2—K1—Ba2ⁱ	149.9 (3)	Ti2—Ba2—O8	114.1 (8)
P2—K1—K2ⁱⁱ	63.0 (2)	Ti2—Ba2—K1	80.5 (5)
P2—K1—Ba2ⁱⁱ	63.7 (4)	Ti2—Ba2—O3	121.2 (7)
O1—K1—O2	52.45 (14)	Ti2—Ba2—O12	75.1 (5)
O1—K1—O3	121.06 (15)	Ti2—Ba2—K1	93.6 (5)
O1—K1—O11	55.15 (15)	Ti2—Ba2—Ti1	151.7 (7)
O1—K1—O12	159.16 (15)	Ti2—Ba2—O1	131.2 (7)
O1—K1—O5	55.90 (13)	Ti2—Ba2—O5	121.6 (8)
O1—K1—O7	104.58 (15)	K1—Ba2—O2	34.2 (3)
O1—K1—O8	90.2 (4)	K1—Ba2—O8	34.6 (3)
O1—K1—Ti2	63.51 (11)	K1—Ba2—K1	97.1 (4)
O1—K1—K2	147.7 (2)	K1—Ba2—O3	53.2 (4)
O1—K1—Ba2	146.9 (4)	K1—Ba2—O12	81.2 (5)
O1—K1—K2ⁱ	77.8 (2)	K1—Ba2—K1	113.3 (6)
O1—K1—Ba2ⁱ	78.6 (3)	K1—Ba2—Ti1	59.4 (3)
O1—K1—K2ⁱⁱ	43.1 (2)	K1—Ba2—O1	66.8 (5)
O1—K1—Ba2ⁱⁱ	43.7 (4)	K1—Ba2—O5	89.7 (6)
O2—K1—O3	133.33 (15)	O2—Ba2—O8	65.3 (5)
O2—K1—O11	87.14 (14)	O2—Ba2—K1	87.4 (5)
O2—K1—O12	144.19 (15)	O2—Ba2—O3	47.8 (4)
O2—K1—O5	107.76 (14)	O2—Ba2—O12	96.8 (6)
O2—K1—O7	156.94 (15)	O2—Ba2—K1	92.4 (7)
O2—K1—O8	73.7 (2)	O2—Ba2—Ti1	33.0 (3)
O2—K1—Ti2	71.44 (11)	O2—Ba2—O1	59.8 (5)
O2—K1—K2	106.8 (2)	O2—Ba2—O5	56.7 (5)
O2—K1—Ba2	105.1 (4)	O8—Ba2—K1	85.3 (6)
O2—K1—K2ⁱ	38.0 (2)	O8—Ba2—O3	54.4 (6)
O2—K1—Ba2ⁱ	38.0 (3)	O8—Ba2—O12	52.1 (5)
O2—K1—K2ⁱⁱ	75.8 (2)	O8—Ba2—K1	144.0 (8)
O2—K1—Ba2ⁱⁱ	75.5 (4)	O8—Ba2—Ti1	94.0 (6)
O3—K1—O11	129.88 (15)	O8—Ba2—O1	95.8 (8)
O3—K1—O12	60.45 (15)	O8—Ba2—O5	121.9 (9)
O3—K1—O5	78.70 (14)	K1—Ba2—O3	44.5 (3)
O3—K1—O7	56.25 (14)	K1—Ba2—O12	44.4 (3)
O3—K1—O8	146.7 (2)	K1—Ba2—K1	123.3 (7)
O3—K1—Ti2	153.88 (11)	K1—Ba2—Ti1	106.3 (6)
O3—K1—K2	51.2 (2)	K1—Ba2—O1	142.2 (9)
O3—K1—Ba2	52.9 (4)	K1—Ba2—O5	88.3 (6)
O3—K1—K2ⁱ	150.1 (2)	O3—Ba2—O12	52.5 (4)
O3—K1—Ba2ⁱ	148.9 (3)	O3—Ba2—K1	129.9 (8)
O3—K1—K2ⁱⁱ	78.7 (2)	O3—Ba2—Ti1	77.4 (5)
O3—K1—Ba2ⁱⁱ	78.2 (4)	O3—Ba2—O1	107.5 (8)
O11—K1—O12	106.57 (15)	O3—Ba2—O5	82.4 (6)
O11—K1—O5	58.48 (13)	O12—Ba2—K1	163.9 (8)
O11—K1—O7	75.62 (14)	O12—Ba2—Ti1	129.1 (7)
O11—K1—O8	56.9 (6)	O12—Ba2—O1	147.5 (9)
O11—K1—Ti2	27.85 (9)	O12—Ba2—O5	129.3 (8)
O11—K1—K2	156.9 (2)	K1—Ba2—Ti1	59.4 (4)
O11—K1—Ba2	157.3 (4)	K1—Ba2—O1	48.3 (4)
O11—K1—K2ⁱ	79.5 (2)	K1—Ba2—O5	47.7 (4)
O11—K1—Ba2ⁱ	80.7 (3)	Ti1—Ba2—O1	35.9 (3)
O11—K1—K2ⁱⁱ	87.2 (2)	Ti1—Ba2—O5	34.1 (3)
O11—K1—Ba2ⁱⁱ	88.2 (4)	O1—Ba2—O5	59.1 (6)
O12—K1—O5	107.57 (14)	K1—Ti1—K2	72.7 (2)
O12—K1—O7	57.53 (13)	K1—Ti1—Ba2	71.4 (3)
O12—K1—O8	86.2 (2)	K1—Ti1—O1	50.64 (14)
O12—K1—Ti2	105.69 (12)	K1—Ti1—O11	52.72 (15)
O12—K1—K2	51.7 (2)	K1—Ti1—O5	49.83 (13)
O12—K1—Ba2	52.8 (4)	K1—Ti1—O6	123.05 (15)
O12—K1—K2ⁱ	110.8 (2)	K1—Ti1—O2	119.51 (15)
O12—K1—Ba2ⁱ	110.5 (3)	K1—Ti1—O12	122.53 (17)
O12—K1—K2ⁱⁱ	136.3 (2)	K1—Ti1—K2ⁱⁱ	65.6 (2)
O12—K1—Ba2ⁱⁱ	136.2 (4)	K1—Ti1—Ba2ⁱⁱ	63.4 (4)
O5—K1—O7	50.05 (13)	K2—Ti1—Ba2	2.0 (4)
O5—K1—O8	115.2 (6)	K2—Ti1—O1	121.4 (3)
O5—K1—Ti2	85.73 (10)	K2—Ti1—O11	47.4 (3)
O5—K1—K2	129.9 (2)	K2—Ti1—O5	73.6 (3)
O5—K1—Ba2	131.5 (4)	K2—Ti1—O6	117.0 (3)
O5—K1—K2ⁱ	129.3 (2)	K2—Ti1—O2	140.2 (3)
O5—K1—Ba2ⁱ	130.4 (3)	K2—Ti1—O12	53.3 (3)
O5—K1—K2ⁱⁱ	45.1 (2)	K2—Ti1—K2ⁱⁱ	123.7 (3)
O5—K1—Ba2ⁱⁱ	46.1 (4)	K2—Ti1—Ba2ⁱⁱ	122.3 (5)
O7—K1—O8	107.9 (4)	Ba2—Ti1—O1	119.7 (4)
O7—K1—Ti2	97.72 (11)	Ba2—Ti1—O11	45.4 (4)
O7—K1—K2	94.7 (2)	Ba2—Ti1—O5	74.0 (4)
O7—K1—Ba2	96.4 (4)	Ba2—Ti1—O6	116.4 (4)
O7—K1—K2ⁱ	146.8 (2)	Ba2—Ti1—O2	142.1 (4)
O7—K1—Ba2ⁱ	147.7 (3)	Ba2—Ti1—O12	55.1 (4)
O7—K1—K2ⁱⁱ	88.0 (2)	Ba2—Ti1—K2ⁱⁱ	123.7 (4)
O7—K1—Ba2ⁱⁱ	88.6 (4)	Ba2—Ti1—Ba2ⁱⁱ	122.3 (6)
O8—K1—Ti2	31.3 (5)	O1—Ti1—O11	82.7 (2)
O8—K1—K2	108.6 (6)	O1—Ti1—O5	79.89 (19)
O8—K1—Ba2	107.6 (6)	O1—Ti1—O6	87.1 (2)
O8—K1—K2ⁱ	39.1 (4)	O1—Ti1—O2	87.3 (2)
O8—K1—Ba2ⁱ	39.8 (5)	O1—Ti1—O12	172.6 (2)
O8—K1—K2ⁱⁱ	133.2 (4)	O1—Ti1—K2ⁱⁱ	48.3 (3)
O8—K1—Ba2ⁱⁱ	133.9 (5)	O1—Ti1—Ba2ⁱⁱ	46.9 (4)
Ti2—K1—K2	139.8 (2)	O11—Ti1—O5	90.9 (2)
Ti2—K1—Ba2	138.9 (4)	O11—Ti1—O6	91.2 (2)
Ti2—K1—K2ⁱ	53.00 (18)	O11—Ti1—O2	170.0 (2)
Ti2—K1—Ba2ⁱ	54.2 (3)	O11—Ti1—O12	94.8 (2)
Ti2—K1—K2ⁱⁱ	104.8 (2)	O11—Ti1—K2ⁱⁱ	117.6 (3)
Ti2—K1—Ba2ⁱⁱ	105.7 (4)	O11—Ti1—Ba2ⁱⁱ	115.4 (4)
K2—K1—Ba2	1.8 (4)	O5—Ti1—O6	166.5 (2)
K2—K1—K2ⁱ	100.0 (3)	O5—Ti1—O2	86.7 (2)
K2—K1—Ba2ⁱ	98.8 (4)	O5—Ti1—O12	93.2 (2)
K2—K1—K2ⁱⁱ	113.7 (3)	O5—Ti1—K2ⁱⁱ	50.8 (3)
K2—K1—Ba2ⁱⁱ	112.7 (4)	O5—Ti1—Ba2ⁱⁱ	49.8 (4)
Ba2—K1—K2ⁱ	98.2 (4)	O6—Ti1—O2	89.0 (2)
Ba2—K1—Ba2ⁱ	97.1 (5)	O6—Ti1—O12	99.9 (2)
Ba2—K1—K2ⁱⁱ	114.1 (4)	O6—Ti1—K2ⁱⁱ	116.9 (3)
Ba2—K1—Ba2ⁱⁱ	113.1 (5)	O6—Ti1—Ba2ⁱⁱ	117.7 (4)
K2ⁱ—K1—Ba2ⁱ	1.2 (3)	O2—Ti1—O12	95.0 (2)
K2ⁱ—K1—K2ⁱⁱ	112.4 (3)	O2—Ti1—K2ⁱⁱ	54.0 (3)
K2ⁱ—K1—Ba2ⁱⁱ	112.4 (4)	O2—Ti1—Ba2ⁱⁱ	56.2 (4)
Ba2ⁱ—K1—K2ⁱⁱ	112.7 (4)	O12—Ti1—K2ⁱⁱ	128.5 (3)
Ba2ⁱ—K1—Ba2ⁱⁱ	112.6 (5)	O12—Ti1—Ba2ⁱⁱ	129.5 (4)
K2ⁱⁱ—K1—Ba2ⁱⁱ	1.1 (4)	K2ⁱⁱ—Ti1—Ba2ⁱⁱ	2.2 (4)
K1—K2—Ba2	73 (12)	K1—Ti2—O3	48.67 (13)
K1—K2—Ti1	53.96 (19)	K1—Ti2—O12	48.69 (15)
K1—K2—P2	52.2 (2)	K1—Ti2—O7	57.76 (15)
K1—K2—O4	76.5 (3)	K1—Ti2—K1	121.94 (5)
K1—K2—O11	41.9 (2)	K1—Ti2—Ba2	158.7 (3)
K1—K2—O7	43.7 (2)	K1—Ti2—O4	125.78 (14)
K1—K2—K1	102.8 (3)	K1—Ti2—O11	129.89 (17)
K1—K2—P1	144.2 (4)	K1—Ti2—O8	113.2 (5)
K1—K2—O2	136.0 (4)	K1—Ti2—K2	61.7 (2)
K1—K2—O8	78.8 (5)	O3—Ti2—O12	83.6 (2)
K1—K2—K1	117.6 (3)	O3—Ti2—O7	85.8 (2)
K1—K2—Ti2	96.6 (3)	O3—Ti2—K1	74.63 (13)
K1—K2—O3	129.1 (4)	O3—Ti2—Ba2	133.4 (4)
K1—K2—O12	80.4 (3)	O3—Ti2—O4	173.4 (2)
K1—K2—K1	100.2 (3)	O3—Ti2—O11	92.6 (2)
K1—K2—Ti1	133.8 (4)	O3—Ti2—O8	89.4 (2)
K1—K2—O1	98.5 (4)	O3—Ti2—K2	51.5 (3)
K1—K2—O5	146.1 (4)	O12—Ti2—O7	87.3 (2)
Ba2—K2—Ti1	111 (12)	O12—Ti2—K1	124.38 (15)
Ba2—K2—P2	120 (12)	O12—Ti2—Ba2	142.1 (4)
Ba2—K2—O4	42 (12)	O12—Ti2—O4	89.8 (2)
Ba2—K2—O11	80 (12)	O12—Ti2—O11	175.3 (2)
Ba2—K2—O7	96 (12)	O12—Ti2—O8	84.1 (6)
Ba2—K2—K1	136 (12)	O12—Ti2—K2	52.2 (3)
Ba2—K2—P1	140 (12)	O7—Ti2—K1	139.32 (16)
Ba2—K2—O2	124 (12)	O7—Ti2—Ba2	101.3 (4)
Ba2—K2—O8	146 (12)	O7—Ti2—O4	93.4 (2)
Ba2—K2—K1	121 (12)	O7—Ti2—O11	95.2 (2)
Ba2—K2—Ti2	167 (12)	O7—Ti2—O8	170.6 (5)
Ba2—K2—O3	157 (12)	O7—Ti2—K2	119.4 (3)
Ba2—K2—O12	135 (12)	K1—Ti2—Ba2	70.4 (4)
Ba2—K2—K1	33 (12)	K1—Ti2—O4	109.76 (14)
Ba2—K2—Ti1	91 (12)	K1—Ti2—O11	51.60 (16)
Ba2—K2—O1	69 (12)	K1—Ti2—O8	46.0 (5)
Ba2—K2—O5	76 (12)	K1—Ti2—K2	74.9 (2)
Ti1—K2—P2	55.4 (2)	Ba2—Ti2—O4	53.1 (4)
Ti1—K2—O4	82.8 (3)	Ba2—Ti2—O11	41.2 (4)
Ti1—K2—O11	31.30 (18)	Ba2—Ti2—O8	87.9 (6)
Ti1—K2—O7	74.5 (3)	Ba2—Ti2—K2	139.0 (4)
Ti1—K2—K1	98.5 (3)	O4—Ti2—O11	94.0 (2)
Ti1—K2—P1	107.0 (3)	O4—Ti2—O8	90.5 (2)
Ti1—K2—O2	124.8 (4)	O4—Ti2—K2	124.2 (3)
Ti1—K2—O8	63.1 (3)	O11—Ti2—O8	93.1 (6)
Ti1—K2—K1	65.7 (2)	O11—Ti2—K2	123.1 (3)
Ti1—K2—Ti2	56.0 (2)	O8—Ti2—K2	51.8 (5)
Ti1—K2—O3	82.3 (3)	K1—P1—O1	61.5 (2)
Ti1—K2—O12	27.82 (16)	K1—P1—O2	56.7 (2)
Ti1—K2—K1	143.8 (4)	K1—P1—O3	95.07 (18)
Ti1—K2—Ti1	157.6 (4)	K1—P1—K2ⁱ	83.7 (2)
Ti1—K2—O1	147.4 (5)	K1—P1—O4	155.91 (18)
Ti1—K2—O5	154.3 (5)	O1—P1—O2	108.3 (3)
P2—K2—O4	126.0 (4)	O1—P1—O3	112.3 (3)
P2—K2—O11	74.3 (3)	O1—P1—K2ⁱ	143.1 (3)
P2—K2—O7	27.37 (16)	O1—P1—O4	110.9 (3)
P2—K2—K1	54.0 (2)	O2—P1—O3	105.9 (3)
P2—K2—P1	92.0 (3)	O2—P1—K2ⁱ	54.4 (3)
P2—K2—O2	89.3 (4)	O2—P1—O4	110.6 (3)
P2—K2—O8	27.2 (5)	O3—P1—K2ⁱ	55.7 (3)
P2—K2—K1	105.3 (4)	O3—P1—O4	108.6 (2)
P2—K2—Ti2	53.7 (2)	K2ⁱ—P1—O4	105.9 (3)
P2—K2—O3	83.3 (3)	K1—P2—K2	78.8 (2)
P2—K2—O12	61.6 (3)	K1—P2—Ba2	77.0 (4)
P2—K2—K1	132.5 (4)	K1—P2—O5	52.11 (18)
P2—K2—Ti1	109.8 (4)	K1—P2—O7	59.0 (2)
P2—K2—O1	95.1 (4)	K1—P2—O6	110.7 (2)
P2—K2—O5	143.9 (5)	K1—P2—O8	138.8 (5)
O4—K2—O11	54.6 (3)	K2—P2—Ba2	2.0 (4)
O4—K2—O7	118.2 (5)	K2—P2—O5	88.7 (3)
O4—K2—K1	177.8 (4)	K2—P2—O7	59.5 (3)
O4—K2—P1	135.8 (4)	K2—P2—O6	162.1 (3)
O4—K2—O2	144.7 (5)	K2—P2—O8	62.1 (7)
O4—K2—O8	145.5 (5)	Ba2—P2—O5	88.4 (5)
O4—K2—K1	82.2 (3)	Ba2—P2—O7	57.8 (4)
O4—K2—Ti2	129.9 (4)	Ba2—P2—O6	162.2 (5)
O4—K2—O3	127.2 (5)	Ba2—P2—O8	64.0 (7)
O4—K2—O12	97.9 (4)	O5—P2—O7	108.1 (3)
O4—K2—K1	65.1 (3)	O5—P2—O6	109.1 (3)
O4—K2—Ti1	118.4 (4)	O5—P2—O8	111.2 (3)
O4—K2—O1	109.6 (5)	O7—P2—O6	111.5 (3)
O4—K2—O5	88.1 (4)	O7—P2—O8	106.5 (7)
O11—K2—O7	81.0 (4)	O6—P2—O8	110.5 (6)
O11—K2—K1	126.1 (4)	K1—O1—Ti1	94.23 (18)
O11—K2—P1	135.6 (5)	K1—O1—P1	90.8 (2)
O11—K2—O2	156.1 (6)	K1—O1—K2ⁱⁱ	90.5 (3)
O11—K2—O8	91.0 (5)	K1—O1—Ba2ⁱⁱ	88.0 (5)
O11—K2—K1	78.3 (3)	Ti1—O1—P1	130.7 (3)
O11—K2—Ti2	87.1 (4)	Ti1—O1—K2ⁱⁱ	95.6 (3)
O11—K2—O3	110.1 (5)	Ti1—O1—Ba2ⁱⁱ	97.2 (5)
O11—K2—O12	56.3 (3)	P1—O1—K2ⁱⁱ	133.3 (4)
O11—K2—K1	112.5 (4)	P1—O1—Ba2ⁱⁱ	132.0 (6)
O11—K2—Ti1	170.6 (5)	K2ⁱⁱ—O1—Ba2ⁱⁱ	2.8 (6)
O11—K2—O1	136.8 (5)	K1—O2—P1	95.2 (2)
O11—K2—O5	141.7 (5)	K1—O2—Ti1	124.9 (2)
O7—K2—K1	60.7 (3)	K1—O2—K2ⁱ	106.7 (3)
O7—K2—P1	106.0 (4)	K1—O2—Ba2ⁱ	107.9 (5)
O7—K2—O2	92.4 (4)	P1—O2—Ti1	132.0 (3)
O7—K2—O8	49.7 (5)	P1—O2—K2ⁱ	100.0 (4)
O7—K2—K1	132.5 (5)	P1—O2—Ba2ⁱ	101.7 (5)
O7—K2—Ti2	79.9 (3)	Ti1—O2—K2ⁱ	93.1 (3)
O7—K2—O3	105.9 (4)	Ti1—O2—Ba2ⁱ	90.8 (5)
O7—K2—O12	87.6 (4)	K2ⁱ—O2—Ba2ⁱ	2.2 (5)
O7—K2—K1	105.3 (4)	K1—O3—Ti2	97.05 (17)
O7—K2—Ti1	99.0 (4)	K1—O3—P1	131.9 (2)
O7—K2—O1	73.1 (4)	K1—O3—K2	83.1 (3)
O7—K2—O5	130.5 (5)	K1—O3—Ba2	82.7 (5)
K1—K2—P1	45.61 (16)	Ti2—O3—P1	130.0 (3)
K1—K2—O2	35.30 (19)	Ti2—O3—K2	96.0 (3)
K1—K2—O8	35.6 (2)	Ti2—O3—Ba2	96.9 (5)
K1—K2—K1	100.0 (3)	P1—O3—K2	98.8 (3)
K1—K2—Ti2	52.14 (17)	P1—O3—Ba2	98.4 (5)
K1—K2—O3	54.9 (2)	K2—O3—Ba2	1.0 (6)
K1—K2—O12	84.0 (3)	K2—O4—Ba2	1.7 (5)
K1—K2—K1	113.1 (3)	K2—O4—Ti2	95.1 (3)
K1—K2—Ti1	60.6 (2)	K2—O4—P1	126.6 (3)
K1—K2—O1	68.4 (3)	Ba2—O4—Ti2	95.8 (5)
K1—K2—O5	91.5 (3)	Ba2—O4—P1	126.4 (5)
P1—K2—O2	25.52 (15)	Ti2—O4—P1	134.2 (3)
P1—K2—O8	65.4 (5)	K1—O11—K2	99.7 (3)
P1—K2—K1	64.7 (2)	K1—O11—Ba2	99.0 (5)
P1—K2—Ti2	52.8 (2)	K1—O11—Ti1	95.8 (2)
P1—K2—O3	25.53 (15)	K1—O11—Ti2	100.6 (2)
P1—K2—O12	79.9 (3)	K2—O11—Ba2	2.9 (5)
P1—K2—K1	107.7 (4)	K2—O11—Ti1	101.3 (3)
P1—K2—Ti1	53.5 (2)	K2—O11—Ti2	116.0 (4)
P1—K2—O1	85.4 (4)	Ba2—O11—Ti1	104.2 (5)
P1—K2—O5	64.2 (3)	Ba2—O11—Ti2	113.6 (6)
O2—K2—O8	67.8 (4)	Ti1—O11—Ti2	135.5 (3)
O2—K2—K1	89.9 (3)	K1—O12—Ti2	96.50 (18)
O2—K2—Ti2	69.1 (3)	K1—O12—K2	82.7 (3)
O2—K2—O3	49.6 (3)	K1—O12—Ba2	82.8 (5)
O2—K2—O12	100.8 (4)	K1—O12—Ti1	129.2 (3)
O2—K2—K1	91.3 (4)	Ti2—O12—K2	94.7 (3)
O2—K2—Ti1	33.00 (18)	Ti2—O12—Ba2	96.5 (5)
O2—K2—O1	60.4 (3)	Ti2—O12—Ti1	133.5 (3)
O2—K2—O5	57.3 (3)	K2—O12—Ba2	1.8 (5)
O8—K2—K1	88.3 (5)	K2—O12—Ti1	98.9 (3)
O8—K2—Ti2	31.6 (4)	Ba2—O12—Ti1	97.4 (5)
O8—K2—O3	56.9 (5)	K1—O5—Ti1	97.04 (17)
O8—K2—O12	54.1 (3)	K1—O5—P2	102.8 (2)
O8—K2—K1	143.8 (5)	K1—O5—K2ⁱⁱ	88.9 (3)
O8—K2—Ti1	96.1 (4)	K1—O5—Ba2ⁱⁱ	86.2 (5)
O8—K2—O1	97.6 (5)	Ti1—O5—P2	132.9 (3)
O8—K2—O5	125.1 (6)	Ti1—O5—K2ⁱⁱ	94.9 (3)
K1—K2—Ti2	56.9 (2)	Ti1—O5—Ba2ⁱⁱ	96.0 (5)
K1—K2—O3	45.6 (2)	P2—O5—K2ⁱⁱ	127.3 (4)
K1—K2—O12	45.5 (2)	P2—O5—Ba2ⁱⁱ	127.2 (6)
K1—K2—K1	122.1 (4)	K2ⁱⁱ—O5—Ba2ⁱⁱ	2.8 (5)
K1—K2—Ti1	108.0 (3)	Ti1—O6—P2	135.2 (3)
K1—K2—O1	143.9 (5)	K1—O7—K2	95.0 (3)
K1—K2—O5	89.3 (4)	K1—O7—Ba2	93.5 (5)
Ti2—K2—O3	32.55 (17)	K1—O7—Ti2	89.03 (17)
Ti2—K2—O12	33.09 (17)	K1—O7—P2	95.1 (2)
Ti2—K2—K1	160.1 (4)	K2—O7—Ba2	2.7 (5)
Ti2—K2—Ti1	102.1 (3)	K2—O7—Ti2	136.1 (4)
Ti2—K2—O1	120.5 (4)	K2—O7—P2	93.1 (3)
Ti2—K2—O5	116.1 (4)	Ba2—O7—Ti2	133.9 (5)
O3—K2—O12	54.7 (3)	Ba2—O7—P2	95.5 (5)
O3—K2—K1	130.1 (4)	Ti2—O7—P2	130.1 (3)
O3—K2—Ti1	79.0 (3)	K1—O8—Ti2	102.7 (10)
O3—K2—O1	110.0 (5)	K1—O8—K2ⁱ	105.3 (4)
O3—K2—O5	84.2 (4)	K1—O8—Ba2ⁱ	105.5 (5)
O12—K2—K1	162.0 (5)	K1—O8—P2	119.3 (5)
O12—K2—Ti1	133.0 (4)	Ti2—O8—K2ⁱ	96.7 (3)
O12—K2—O1	151.5 (6)	Ti2—O8—Ba2ⁱ	98.0 (5)
O12—K2—O5	132.3 (5)	Ti2—O8—P2	133.6 (3)
K1—K2—Ti1	58.3 (2)	K2ⁱ—O8—Ba2ⁱ	1.4 (5)
K1—K2—O1	46.4 (2)	K2ⁱ—O8—P2	90.7 (11)
K1—K2—O5	46.0 (2)	Ba2ⁱ—O8—P2	89.4 (11)
Ti1—K2—O1	36.1 (2)

Symmetry codes: (i) −x+1/2, y+1/2, z+1/2; (ii) x+1/2, −y+1/2, z.

Experimental details

	(SrCrKTP)	(BaKTP)
Crystal data
Chemical formula	Sr_0.06K_0.87Cr_0.05Ti_0.95OPO₄	Ba_0.06K_0.88TiOPO₄
M_r	198.13	201.6
Crystal system, space group	Orthorhombic, Pna2₁	Orthorhombic, Pna2₁
Temperature (K)	293	120
a, b, c (Å)	12.786 (2), 6.3927 (8), 10.5585 (9)	12.851 (6), 6.418 (3), 10.620 (5)
V (Å³)	863.03 (19)	876.0 (7)
Z	8	8
Radiation type	Synchrotron x-ray vertical wiggler, λ = 0.75000 (9) Å	Synchrotron x-ray vertical wiggler, λ = 0.75000 (9) Å
µ (mm⁻¹)	4.11	3.61
Crystal size (mm)	0.06 × 0.05 × 0.04	0.03 × 0.02 × 0.02

Data collection
Diffractometer	Bl14a 4-circle diffractometer	Bl14a 4-circle diffractometer
Absorption correction	Analytical Alcock, N. W. 1974. Absorption and Extinction Corrections: Calculation Methods and Standard Tests. Acta Cryst. A30, 332-335	Analytical Alcock, N. W. 1974. Absorption and Extinction Corrections: Calculation Methods and Standard Tests. Acta Cryst. A30, 332-335
T_min, T_max	0.805, 0.858	0.896, 0.945
No. of measured, independent and observed [F > 2σ(F)] reflections	40331, 10124, 10124	10098, 2663, 2631
R_int	0.060	0.079
(sin θ/λ)_max (Å⁻¹)	1.208	0.714

Refinement
R[F² > 2σ(F²)], wR(F²), S	0.028, 0.032, 2.49	0.031, 0.045, 3.34
No. of reflections	10124	2631
No. of parameters	194	150
Δρ_max, Δρ_min (e Å⁻³)	1.20, −1.45	0.72, −0.72
Absolute structure	Flack XABS refined	Flack XABS refined
Absolute structure parameter	0.465 (10)	0.56 (5)

Computer programs: BL14A (Tsukuba, Japan), Xtal3.6 (Hall et al., 1999) DIFDAT ADDREF ABSORB SORTRF, Xtal3.6 (Hall et al., 1999) CRYLSQ, ORTEPIII (Burnett & Johnson, 1996) and Xtal3.6 (Hall et al., 1999) FOURR SLANT CONTRS, Xtal3.6 (Hall et al., 1999) BONDLA ATABLE CIFIO.

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