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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.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108768100012866/os0060sup1.cif
Contains datablocks global, SrCrKTP, BaKTP

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108768100012866/os0060SrCrKTPsup2.hkl
Contains datablock SrCrKTP

hkl

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
Sr0.06K0.87Cr0.05Ti0.95OPO4Reflections 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).
Mr = 198.13Dx = 3.050 Mg m3
Orthorhombic, Pna21Melting point: not measured K
Hall symbol: p 2c -2nSynchrotron x-ray vertical wiggler radiation, λ = 0.75000 (9) Å
a = 12.786 (2) ÅCell parameters from 12 reflections
b = 6.3927 (8) Åθ = 35.9–44.8°
c = 10.5585 (9) ŵ = 4.11 mm1
V = 863.03 (19) Å3T = 293 K
Z = 8Rectangular, light brown
F(000) = 766.570.06 × 0.05 × 0.04 mm
Data collection top
Bl14a 4-circle
diffractometer
10124 reflections with F > 2σ(F)
Radiation source: photon factory bl14aRint = 0.060
Si(111) monochromatorθmax = 64.9°, θmin = 3.4°
ω–2θ scansh = 2828
Absorption correction: analytical
Alcock, N. W. 1974. Absorption and Extinction Corrections: Calculation Methods and Standard Tests. Acta Cryst. A30, 332-335
k = 1414
Tmin = 0.805, Tmax = 0.858l = 2523
40331 measured reflections6 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)] = 0.028Δρmax = 1.20 e Å3
wR(F2) = 0.032Δρmin = 1.45 e Å3
S = 2.49Extinction correction: Gaussian (Zachariasen, 1967), Eq22 p292 "Cryst. Comp." Munksgaard 1970
10124 reflectionsExtinction coefficient: 0.000
194 parametersAbsolute structure: Flack XABS refined
0 restraintsAbsolute structure parameter: 0.465 (10)
2 constraints
Crystal data top
Sr0.06K0.87Cr0.05Ti0.95OPO4V = 863.03 (19) Å3
Mr = 198.13Z = 8
Orthorhombic, Pna21Synchrotron x-ray vertical wiggler radiation, λ = 0.75000 (9) Å
a = 12.786 (2) ŵ = 4.11 mm1
b = 6.3927 (8) ÅT = 293 K
c = 10.5585 (9) Å0.06 × 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
Rint = 0.060
Tmin = 0.805, Tmax = 0.8586 standard reflections every 200 reflections
40331 measured reflections intensity decay: 23%
10124 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0280 restraints
wR(F2) = 0.032Δρmax = 1.20 e Å3
S = 2.49Δρmin = 1.45 e Å3
10124 reflectionsAbsolute structure: Flack XABS refined
194 parametersAbsolute 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
xyzUiso*/UeqOcc. (<1)
K10.37755 (5)0.22053 (9)0.30331 (8)0.01901 (18).857 (2)
Sr1a0.3898 (6)0.2116 (9)0.3398 (8)0.019 (2).040 (1)
Sr1b0.3945 (9)0.2022 (17)0.4372 (12)0.026 (4).023 (1)
K20.10548 (4)0.30046 (11)0.05796 (8)0.0204 (2).882 (2)
Sr2a0.1047 (6)0.3032 (11)0.0968 (8)0.016 (2).033 (1)
Sr2b0.1219 (10)0.2783 (13)0.1953 (11)0.025 (4).020 (1)
Ti10.372899 (17)0.49998 (3)0.00666 (6)0.00705 (6).955 (1)
Cr10.3874 (5)0.5069 (7)0.0214 (6)0.0096 (7)*.045 (1)
Ti20.246829 (14)0.73301 (4)0.24415 (7)0.00664 (6).948 (1)
Cr20.2450 (3)0.7862 (6)0.2666 (5)0.0096 (13).052 (1)
P10.498123 (18)0.66508 (4)0.25210 (9)0.00661 (7)
P20.18034 (2)0.49796 (4)0.50376 (6)0.00665 (9)
O10.48594 (9)0.51487 (18)0.14126 (12)0.0111 (3)
O20.50963 (8)0.5347 (2)0.37442 (11)0.0110 (3)
O30.40048 (6)0.80241 (15)0.27093 (10)0.0098 (3)
O40.59383 (6)0.80702 (15)0.23196 (10)0.0101 (3)
O110.27536 (8)0.53370 (16)0.13381 (11)0.0105 (3)
O120.22366 (8)0.9591 (2)0.38055 (12)0.0113 (3)
O50.11202 (9)0.68890 (17)0.53274 (11)0.0097 (3)
O60.11110 (9)0.30816 (16)0.47780 (11)0.0109 (3)
O70.25287 (8)0.4608 (2)0.61869 (12)0.0111 (3)
O80.25264 (8)0.53903 (18)0.390 (2)0.0111 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
K10.0233 (2)0.01156 (13)0.0222 (2)0.00414 (12)0.00637 (16)0.00103 (15)
Sr1a0.022 (2)0.0080 (14)0.028 (3)0.0070 (12)0.002 (2)0.0035 (18)
Sr1b0.019 (3)0.015 (3)0.042 (7)0.007 (3)0.001 (4)0.003 (4)
K20.01290 (14)0.0231 (2)0.0251 (2)0.00521 (12)0.0003 (2)0.0010 (2)
Sr2a0.014 (2)0.0110 (18)0.024 (3)0.0076 (13)0.003 (2)0.003 (2)
Sr2b0.038 (5)0.007 (2)0.030 (5)0.012 (3)0.014 (4)0.007 (3)
Ti10.00728 (6)0.00626 (6)0.00761 (7)0.00012 (4)0.00117 (6)0.00040 (5)
Ti20.00527 (5)0.00827 (7)0.00637 (7)0.00019 (5)0.00071 (6)0.00141 (7)
Cr20.0118 (12)0.0044 (10)0.0128 (16)0.0012 (9)0.0004 (9)0.0019 (10)
P10.00533 (6)0.00733 (7)0.00717 (7)0.00011 (5)0.00123 (9)0.00016 (11)
P20.00756 (9)0.00617 (8)0.00620 (9)0.00036 (6)0.00024 (7)0.00086 (6)
O10.0099 (3)0.0125 (3)0.0108 (3)0.0021 (3)0.0026 (3)0.0040 (2)
O20.0090 (3)0.0138 (3)0.0102 (3)0.0016 (3)0.0027 (2)0.0038 (3)
O30.0059 (2)0.0109 (3)0.0126 (3)0.00121 (18)0.00016 (17)0.0015 (2)
O40.0056 (2)0.0113 (3)0.0133 (4)0.00129 (17)0.00043 (18)0.0009 (2)
O110.0093 (3)0.0113 (3)0.0109 (3)0.0010 (2)0.0024 (2)0.0025 (3)
O120.0092 (3)0.0123 (3)0.0124 (3)0.0008 (3)0.0028 (3)0.0022 (3)
O50.0112 (3)0.0065 (2)0.0116 (3)0.0010 (2)0.0022 (2)0.0002 (2)
O60.0128 (3)0.0066 (3)0.0134 (3)0.0015 (2)0.0025 (3)0.0004 (2)
O70.0112 (4)0.0124 (3)0.0096 (3)0.0022 (3)0.0030 (2)0.0039 (3)
O80.0120 (3)0.0123 (3)0.0089 (3)0.0029 (3)0.0036 (2)0.0031 (3)
Bond lengths (Å) top
K1—Sr1a0.420 (8)K2—P23.4011 (8)
K1—Sr1b1.435 (13)K2—O112.7537 (12)
K1—K24.3674 (11)K2—O72.8994 (14)
K1—Sr2a4.148 (8)K2—Ti23.8441 (9)
K1—Sr2b3.481 (13)K2—P13.5963 (12)
K1—Ti13.7291 (10)K2—O22.9678 (14)
K1—Cr13.497 (6)K2—O83.036 (13)
K1—Ti23.5913 (7)K2—Ti23.8381 (11)
K1—Cr23.276 (4)K2—Cr23.624 (5)
K1—P13.2780 (7)K2—O33.0315 (14)
K1—P23.5463 (10)K2—O43.1134 (13)
K1—O12.8963 (14)K2—O123.0513 (14)
K1—O22.7294 (13)K2—Ti13.6052 (7)
K1—O32.7106 (12)K2—Cr13.432 (6)
K1—O112.9863 (13)K2—O12.6783 (13)
K1—O122.7073 (13)K2—O52.7944 (13)
K1—O52.8671 (14)Sr2a—Sr2b1.075 (14)
K1—O73.0557 (14)Sr2a—Ti13.813 (7)
K1—O82.746 (8)Sr2a—P23.511 (7)
K1—Ti23.7305 (8)Sr2a—O112.662 (7)
K1—K23.8063 (11)Sr2a—O72.857 (7)
K1—Sr2a4.095 (8)Sr2a—Ti23.643 (7)
K1—K2i4.5848 (11)Sr2a—O42.875 (8)
K1—K2ii3.9016 (11)Sr2a—Ti13.706 (7)
K1—Sr2aii3.635 (8)Sr2a—Cr13.504 (9)
K1—Sr2bii3.326 (13)Sr2a—O12.581 (7)
Sr1a—Sr1b1.031 (15)Sr2a—O52.852 (7)
Sr1a—K24.732 (8)Sr2b—Cr23.597 (10)
Sr1a—Sr2a4.496 (11)Sr2b—O112.634 (11)
Sr1a—Sr2b3.774 (14)Sr2b—O123.112 (10)
Sr1a—Ti23.704 (6)Sr2b—O72.709 (10)
Sr1a—Cr23.379 (8)Sr2b—O83.132 (19)
Sr1a—P13.344 (6)Sr2b—Ti23.357 (10)
Sr1a—O13.109 (7)Sr2b—Ti13.616 (11)
Sr1a—O22.598 (6)Sr2b—O42.703 (8)
Sr1a—O32.718 (6)Sr2b—P13.301 (10)
Sr1a—O122.702 (7)Sr2b—O12.619 (11)
Sr1a—O6ii3.185 (7)Sr2b—O23.105 (11)
Sr1a—O82.782 (8)Sr2b—O62.992 (11)
Sr1a—K23.495 (7)Ti1—Cr10.352 (7)
Sr1a—Sr2a3.766 (11)Ti1—O12.1301 (13)
Sr1a—Sr2b4.667 (13)Ti1—O111.9498 (12)
Sr1a—K2i4.414 (7)Ti1—O52.0408 (11)
Sr1a—Sr2ai4.655 (10)Ti1—O21.9702 (12)
Sr1a—K2ii4.058 (8)Ti1—O61.9875 (11)
Sr1a—Sr2aii3.761 (11)Ti1—O121.7352 (13)
Sr1a—Sr2bii3.338 (14)Cr1—O11.786 (7)
Sr1b—Sr2b4.348 (17)Cr1—O111.869 (7)
Sr1b—O22.669 (11)Cr1—O52.036 (5)
Sr1b—O33.102 (11)Cr1—O22.052 (7)
Sr1b—O43.116 (13)Cr1—O61.980 (5)
Sr1b—O122.747 (11)Cr1—O122.079 (7)
Sr1b—O6ii2.803 (11)Ti2—Cr20.415 (4)
Sr1b—O82.858 (12)Ti2—O32.0339 (9)
Sr1b—Ti13.581 (11)Ti2—O122.0618 (14)
Sr1b—Cr13.467 (13)Ti2—O71.9686 (14)
Sr1b—O13.202 (12)Ti2—O111.7646 (12)
Sr1b—K22.868 (11)Ti2—O81.981 (18)
Sr1b—Sr2a3.057 (14)Ti2—O41.9771 (9)
Sr1b—Sr2b3.849 (15)Cr2—O31.992 (4)
Sr1b—Ti13.703 (11)Cr2—O121.656 (5)
Sr1b—O113.192 (12)Cr2—O71.919 (5)
Sr1b—K2i4.031 (11)Cr2—O82.053 (15)
Sr1b—Sr2ai4.195 (13)Cr2—O42.055 (4)
Sr1b—Sr2bi4.586 (15)P1—O11.5218 (14)
Sr1b—Ti23.716 (12)P1—O21.5441 (15)
Sr1b—P23.401 (11)P1—O31.5392 (9)
Sr1b—O73.112 (12)P1—O41.5382 (9)
Sr1b—Sr2aii4.488 (15)P2—O51.5319 (11)
Sr1b—Sr2bii3.872 (17)P2—O71.5457 (13)
K2—Sr2a0.410 (9)P2—O61.5268 (11)
K2—Sr2b1.472 (11)P2—O81.536 (18)
K2—Ti13.7127 (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
Ba0.06K0.88TiOPO4Reflections 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).
Mr = 201.6Dx = 3.057 Mg m3
Orthorhombic, Pna21Melting point: not measured K
Hall symbol: p 2c -2nSynchrotron x-ray vertical wiggler radiation, λ = 0.75000 (9) Å
a = 12.851 (6) ÅCell parameters from 12 reflections
b = 6.418 (3) Åθ = 25.3–45.0°
c = 10.620 (5) ŵ = 3.61 mm1
V = 876.0 (7) Å3T = 120 K
Z = 8Prism, light green-brown
F(000) = 776.860.03 × 0.02 × 0.02 mm
Data collection top
Bl14a 4-circle
diffractometer
2631 reflections with F > 2σ(F)
Radiation source: photon factory bl14aRint = 0.079
Si(111) monochromatorθmax = 32.4°, θmin = 3.4°
ω–2θ scansh = 1818
Absorption correction: analytical
Alcock, N. W. 1974. Absorption and Extinction Corrections: Calculation Methods and Standard Tests. Acta Cryst. A30, 332-335
k = 99
Tmin = 0.896, Tmax = 0.945l = 1515
10098 measured reflections6 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)] = 0.031Δρmax = 0.72 e Å3
wR(F2) = 0.045Δρmin = 0.72 e Å3
S = 3.34Extinction correction: Gaussian (Zachariasen, 1967), Eq22 p292 "Cryst. Comp." Munksgaard 1970
2631 reflectionsExtinction coefficient: 8997 (2536)
150 parametersAbsolute structure: Flack XABS refined
0 restraintsAbsolute structure parameter: 0.56 (5)
0 constraints
Crystal data top
Ba0.06K0.88TiOPO4V = 876.0 (7) Å3
Mr = 201.6Z = 8
Orthorhombic, Pna21Synchrotron x-ray vertical wiggler radiation, λ = 0.75000 (9) Å
a = 12.851 (6) ŵ = 3.61 mm1
b = 6.418 (3) ÅT = 120 K
c = 10.620 (5) Å0.03 × 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
Rint = 0.079
Tmin = 0.896, Tmax = 0.9456 standard reflections every 94 reflections
10098 measured reflections intensity decay: 2%
2663 independent reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0310 restraints
wR(F2) = 0.045Δρmax = 0.72 e Å3
S = 3.34Δρmin = 0.72 e Å3
2631 reflectionsAbsolute structure: Flack XABS refined
150 parametersAbsolute 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
xyzUiso*/UeqOcc. (<1)
K10.37678 (11)0.2210 (2)0.30754 (18)0.0081 (6)1.000 (4)
K20.1073 (11)0.300 (2)0.0568 (13)0.007 (2)0.755 (10)
Ba20.104 (2)0.305 (4)0.069 (2)0.006 (3)*0.123 (3)
Ti10.37269 (8)0.50034 (16)0.00013 (17)0.0038 (4)
Ti20.24644 (9)0.73294 (16)0.25070 (16)0.0035 (4)
P10.49818 (13)0.6639 (2)0.2582 (2)0.0030 (6)
P20.18075 (11)0.4977 (2)0.5104 (2)0.0032 (6)
O10.4863 (4)0.5128 (7)0.1485 (4)0.006 (2)
O20.5098 (4)0.5347 (8)0.3815 (4)0.005 (2)
O30.4003 (4)0.8019 (7)0.2769 (4)0.006 (2)
O40.5937 (3)0.8077 (7)0.2389 (4)0.0044 (19)
O110.2752 (4)0.5333 (7)0.1403 (4)0.005 (2)
O120.2238 (4)0.9586 (8)0.3873 (4)0.005 (2)
O50.1118 (4)0.6887 (7)0.5385 (4)0.005 (2)
O60.1110 (4)0.3085 (7)0.4852 (4)0.006 (2)
O70.2530 (4)0.4608 (8)0.6259 (4)0.006 (2)
O80.2530 (4)0.5388 (8)0.397 (3)0.005 (2)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
K10.0107 (6)0.0036 (5)0.0102 (6)0.0021 (5)0.0029 (5)0.0011 (5)
K20.005 (2)0.009 (2)0.008 (3)0.0021 (9)0.002 (2)0.001 (2)
Ti10.0045 (4)0.0017 (4)0.0053 (4)0.0000 (4)0.0005 (5)0.0003 (3)
Ti20.0029 (4)0.0036 (4)0.0039 (4)0.0002 (3)0.0000 (4)0.0014 (4)
P10.0027 (6)0.0026 (6)0.0036 (6)0.0003 (5)0.0003 (5)0.0005 (6)
P20.0036 (6)0.0021 (5)0.0038 (6)0.0002 (5)0.0004 (6)0.0001 (5)
O10.005 (2)0.004 (2)0.008 (2)0.0006 (16)0.0025 (17)0.0028 (15)
O20.004 (2)0.005 (2)0.007 (2)0.0005 (16)0.0020 (16)0.0005 (16)
O30.004 (2)0.0044 (18)0.008 (2)0.0007 (15)0.0009 (16)0.0014 (16)
O40.0028 (18)0.0050 (18)0.005 (2)0.0003 (14)0.0004 (16)0.0007 (17)
O110.005 (2)0.005 (2)0.007 (2)0.0011 (17)0.0011 (17)0.0011 (16)
O120.006 (2)0.006 (2)0.004 (2)0.0010 (18)0.0016 (16)0.0005 (16)
O50.0050 (19)0.0010 (17)0.008 (2)0.0006 (15)0.0006 (16)0.0013 (15)
O60.007 (2)0.0024 (17)0.008 (2)0.0012 (15)0.0025 (17)0.0005 (16)
O70.004 (2)0.005 (2)0.007 (2)0.0008 (16)0.0002 (16)0.0007 (17)
O80.007 (2)0.004 (2)0.005 (2)0.0019 (16)0.0018 (16)0.0030 (16)
Geometric parameters (Å, º) top
K1—K24.399 (14)K2—O52.823 (15)
K1—Ba24.36 (3)Ba2—Ti13.75 (3)
K1—Ti13.725 (3)Ba2—P23.45 (3)
K1—Ti23.603 (2)Ba2—O43.07 (2)
K1—P13.285 (2)Ba2—O112.75 (3)
K1—P23.544 (3)Ba2—O72.94 (3)
K1—O12.888 (5)Ba2—Ti23.82 (2)
K1—O22.756 (5)Ba2—O23.02 (2)
K1—O32.726 (5)Ba2—O83.11 (3)
K1—O112.979 (5)Ba2—O33.10 (2)
K1—O122.724 (5)Ba2—O123.10 (3)
K1—O52.868 (5)Ba2—Ti13.63 (3)
K1—O73.048 (5)Ba2—O12.67 (3)
K1—O82.755 (11)Ba2—O52.79 (3)
K1—Ti23.737 (2)Ti1—O12.149 (5)
K1—K23.786 (14)Ti1—O111.957 (5)
K1—Ba23.86 (2)Ti1—O52.051 (5)
K1—K2i4.569 (14)Ti1—O61.996 (5)
K1—Ba2i4.67 (2)Ti1—O21.979 (5)
K1—K2ii3.986 (14)Ti1—O121.745 (5)
K1—Ba2ii3.87 (2)Ti2—O32.045 (5)
K2—Ba20.14 (3)Ti2—O122.071 (5)
K2—Ti13.694 (14)Ti2—O71.974 (5)
K2—P23.382 (14)Ti2—O41.984 (5)
K2—O43.178 (14)Ti2—O111.776 (5)
K2—O112.771 (15)Ti2—O81.99 (2)
K2—O72.918 (15)P1—O11.525 (5)
K2—P13.557 (14)P1—O21.556 (5)
K2—O22.939 (15)P1—O31.551 (5)
K2—O82.99 (2)P1—O41.549 (5)
K2—Ti23.780 (14)P2—O51.541 (5)
K2—O32.973 (14)P2—O71.557 (5)
K2—O122.997 (15)P2—O61.533 (5)
K2—Ti13.630 (14)P2—O81.54 (2)
K2—O12.721 (15)
K2—K1—Ba21.8 (4)Ti1—K2—O534.26 (19)
K2—K1—Ti153.31 (18)O1—K2—O558.2 (3)
K2—K1—Ti268.48 (18)K1—Ba2—K2106 (12)
K2—K1—P1100.21 (19)K1—Ba2—Ti154.1 (3)
K2—K1—P248.96 (18)K1—Ba2—P252.4 (4)
K2—K1—O187.4 (2)K1—Ba2—O478.1 (5)
K2—K1—O2125.2 (2)K1—Ba2—O1142.5 (4)
K2—K1—O397.4 (2)K1—Ba2—O744.3 (4)
K2—K1—O1138.4 (2)K1—Ba2—Ti253.9 (3)
K2—K1—O1272.0 (2)K1—Ba2—K1101.8 (5)
K2—K1—O556.3 (2)K1—Ba2—O2134.6 (8)
K2—K1—O741.4 (2)K1—Ba2—O878.3 (7)
K2—K1—O870.6 (5)K1—Ba2—K1116.9 (6)
K2—K1—Ti256.46 (18)K1—Ba2—O3126.5 (7)
K2—K1—K2123.3 (3)K1—Ba2—O1280.0 (6)
K2—K1—Ba2124.5 (4)K1—Ba2—K1102.8 (5)
K2—K1—K2i107.0 (3)K1—Ba2—Ti1135.1 (6)
K2—K1—Ba2i108.0 (4)K1—Ba2—O1100.2 (6)
K2—K1—K2ii100.6 (3)K1—Ba2—O5150.2 (7)
K2—K1—Ba2ii101.7 (4)K2—Ba2—Ti167 (12)
Ba2—K1—Ti154.5 (3)K2—Ba2—P258 (12)
Ba2—K1—Ti268.7 (3)K2—Ba2—O4137 (12)
Ba2—K1—P1100.5 (3)K2—Ba2—O1197 (12)
Ba2—K1—P250.6 (3)K2—Ba2—O781 (12)
Ba2—K1—O188.4 (3)K2—Ba2—Ti2118 (12)
Ba2—K1—O2125.1 (3)K2—Ba2—K143 (11)
Ba2—K1—O398.1 (3)K2—Ba2—O254 (12)
Ba2—K1—O1138.6 (3)K2—Ba2—O833 (11)
Ba2—K1—O1271.1 (3)K2—Ba2—K157 (11)
Ba2—K1—O558.1 (3)K2—Ba2—O322 (12)
Ba2—K1—O742.3 (3)K2—Ba2—O1243 (12)
Ba2—K1—O869.1 (6)K2—Ba2—K1146 (13)
Ba2—K1—Ti255.7 (3)K2—Ba2—Ti187 (12)
Ba2—K1—K2122.5 (4)K2—Ba2—O1108 (12)
Ba2—K1—Ba2123.7 (5)K2—Ba2—O5102 (12)
Ba2—K1—K2i105.8 (4)Ti1—Ba2—P254.4 (4)
Ba2—K1—Ba2i106.8 (5)Ti1—Ba2—O483.3 (6)
Ba2—K1—K2ii102.3 (4)Ti1—Ba2—O1130.4 (3)
Ba2—K1—Ba2ii103.4 (5)Ti1—Ba2—O773.4 (6)
Ti1—K1—Ti2105.37 (6)Ti1—Ba2—Ti254.3 (4)
Ti1—K1—P156.67 (5)Ti1—Ba2—K195.9 (5)
Ti1—K1—P253.93 (5)Ti1—Ba2—O2120.7 (7)
Ti1—K1—O135.13 (10)Ti1—Ba2—O861.5 (5)
Ti1—K1—O284.65 (10)Ti1—Ba2—K164.5 (4)
Ti1—K1—O3111.83 (11)Ti1—Ba2—O379.8 (5)
Ti1—K1—O1131.52 (10)Ti1—Ba2—O1227.5 (2)
Ti1—K1—O12124.06 (11)Ti1—Ba2—K1146.9 (7)
Ti1—K1—O533.13 (9)Ti1—Ba2—Ti1153.5 (7)
Ti1—K1—O772.63 (10)Ti1—Ba2—O1146.9 (9)
Ti1—K1—O886.4 (5)Ti1—Ba2—O5152.6 (8)
Ti1—K1—Ti255.18 (4)P2—Ba2—O4127.0 (8)
Ti1—K1—K2163.1 (2)P2—Ba2—O1173.3 (6)
Ti1—K1—Ba2164.6 (4)P2—Ba2—O726.7 (2)
Ti1—K1—K2i96.70 (18)P2—Ba2—Ti296.7 (6)
Ti1—K1—Ba2i97.8 (3)P2—Ba2—K152.6 (3)
Ti1—K1—K2ii56.0 (2)P2—Ba2—O286.6 (6)
Ti1—K1—Ba2ii57.1 (4)P2—Ba2—O826.6 (5)
Ti2—K1—P1161.17 (8)P2—Ba2—K1102.3 (6)
Ti2—K1—P253.29 (4)P2—Ba2—O380.2 (5)
Ti2—K1—O1133.80 (12)P2—Ba2—O1259.8 (5)
Ti2—K1—O2166.26 (12)P2—Ba2—K1134.3 (7)
Ti2—K1—O334.28 (10)P2—Ba2—Ti1108.1 (6)
Ti2—K1—O11106.34 (11)P2—Ba2—O194.3 (7)
Ti2—K1—O1234.82 (11)P2—Ba2—O5141.5 (9)
Ti2—K1—O578.11 (10)O4—Ba2—O1156.1 (5)
Ti2—K1—O733.21 (10)O4—Ba2—O7120.9 (8)
Ti2—K1—O8115.64 (12)O4—Ba2—Ti231.1 (3)
Ti2—K1—Ti2121.94 (6)O4—Ba2—K1179.2 (8)
Ti2—K1—K261.5 (2)O4—Ba2—O2146.2 (10)
Ti2—K1—Ba263.2 (4)O4—Ba2—O8144.7 (10)
Ti2—K1—K2i145.64 (18)O4—Ba2—K182.3 (6)
Ti2—K1—Ba2i145.3 (3)O4—Ba2—O3126.2 (8)
Ti2—K1—K2ii101.7 (2)O4—Ba2—O1298.0 (7)
Ti2—K1—Ba2ii101.7 (4)O4—Ba2—K167.6 (5)
P1—K1—P2107.88 (7)O4—Ba2—Ti1121.3 (8)
P1—K1—O127.65 (10)O4—Ba2—O1114.0 (8)
P1—K1—O228.16 (10)O4—Ba2—O590.8 (7)
P1—K1—O3141.47 (12)O11—Ba2—O781.0 (7)
P1—K1—O1162.03 (11)O11—Ba2—Ti225.2 (3)
P1—K1—O12158.06 (12)O11—Ba2—K1123.3 (8)
P1—K1—O583.09 (10)O11—Ba2—O2151.1 (9)
P1—K1—O7129.29 (12)O11—Ba2—O888.9 (8)
P1—K1—O871.9 (2)O11—Ba2—K177.2 (6)
P1—K1—Ti254.99 (5)O11—Ba2—O3107.0 (8)
P1—K1—K2134.7 (2)O11—Ba2—O1255.2 (5)
P1—K1—Ba2133.1 (4)O11—Ba2—K1116.5 (7)
P1—K1—K2i50.70 (18)O11—Ba2—Ti1175.6 (8)
P1—K1—Ba2i51.3 (3)O11—Ba2—O1140.5 (9)
P1—K1—K2ii64.6 (2)O11—Ba2—O5145.0 (10)
P1—K1—Ba2ii64.8 (4)O7—Ba2—Ti297.9 (7)
P2—K1—O180.96 (11)O7—Ba2—K159.0 (4)
P2—K1—O2132.73 (11)O7—Ba2—O290.4 (7)
P2—K1—O361.18 (11)O7—Ba2—O848.5 (6)
P2—K1—O1169.50 (10)O7—Ba2—K1128.9 (8)
P2—K1—O1282.90 (11)O7—Ba2—O3102.2 (7)
P2—K1—O525.09 (9)O7—Ba2—O1285.4 (7)
P2—K1—O725.95 (9)O7—Ba2—K1107.8 (7)
P2—K1—O8119.0 (5)O7—Ba2—Ti198.5 (7)
P2—K1—Ti296.79 (6)O7—Ba2—O173.5 (6)
P2—K1—K2110.2 (2)O7—Ba2—O5131.0 (9)
P2—K1—Ba2112.0 (4)Ti2—Ba2—K1148.3 (7)
P2—K1—K2i148.69 (18)Ti2—Ba2—O2167.8 (8)
P2—K1—Ba2i149.9 (3)Ti2—Ba2—O8114.1 (8)
P2—K1—K2ii63.0 (2)Ti2—Ba2—K180.5 (5)
P2—K1—Ba2ii63.7 (4)Ti2—Ba2—O3121.2 (7)
O1—K1—O252.45 (14)Ti2—Ba2—O1275.1 (5)
O1—K1—O3121.06 (15)Ti2—Ba2—K193.6 (5)
O1—K1—O1155.15 (15)Ti2—Ba2—Ti1151.7 (7)
O1—K1—O12159.16 (15)Ti2—Ba2—O1131.2 (7)
O1—K1—O555.90 (13)Ti2—Ba2—O5121.6 (8)
O1—K1—O7104.58 (15)K1—Ba2—O234.2 (3)
O1—K1—O890.2 (4)K1—Ba2—O834.6 (3)
O1—K1—Ti263.51 (11)K1—Ba2—K197.1 (4)
O1—K1—K2147.7 (2)K1—Ba2—O353.2 (4)
O1—K1—Ba2146.9 (4)K1—Ba2—O1281.2 (5)
O1—K1—K2i77.8 (2)K1—Ba2—K1113.3 (6)
O1—K1—Ba2i78.6 (3)K1—Ba2—Ti159.4 (3)
O1—K1—K2ii43.1 (2)K1—Ba2—O166.8 (5)
O1—K1—Ba2ii43.7 (4)K1—Ba2—O589.7 (6)
O2—K1—O3133.33 (15)O2—Ba2—O865.3 (5)
O2—K1—O1187.14 (14)O2—Ba2—K187.4 (5)
O2—K1—O12144.19 (15)O2—Ba2—O347.8 (4)
O2—K1—O5107.76 (14)O2—Ba2—O1296.8 (6)
O2—K1—O7156.94 (15)O2—Ba2—K192.4 (7)
O2—K1—O873.7 (2)O2—Ba2—Ti133.0 (3)
O2—K1—Ti271.44 (11)O2—Ba2—O159.8 (5)
O2—K1—K2106.8 (2)O2—Ba2—O556.7 (5)
O2—K1—Ba2105.1 (4)O8—Ba2—K185.3 (6)
O2—K1—K2i38.0 (2)O8—Ba2—O354.4 (6)
O2—K1—Ba2i38.0 (3)O8—Ba2—O1252.1 (5)
O2—K1—K2ii75.8 (2)O8—Ba2—K1144.0 (8)
O2—K1—Ba2ii75.5 (4)O8—Ba2—Ti194.0 (6)
O3—K1—O11129.88 (15)O8—Ba2—O195.8 (8)
O3—K1—O1260.45 (15)O8—Ba2—O5121.9 (9)
O3—K1—O578.70 (14)K1—Ba2—O344.5 (3)
O3—K1—O756.25 (14)K1—Ba2—O1244.4 (3)
O3—K1—O8146.7 (2)K1—Ba2—K1123.3 (7)
O3—K1—Ti2153.88 (11)K1—Ba2—Ti1106.3 (6)
O3—K1—K251.2 (2)K1—Ba2—O1142.2 (9)
O3—K1—Ba252.9 (4)K1—Ba2—O588.3 (6)
O3—K1—K2i150.1 (2)O3—Ba2—O1252.5 (4)
O3—K1—Ba2i148.9 (3)O3—Ba2—K1129.9 (8)
O3—K1—K2ii78.7 (2)O3—Ba2—Ti177.4 (5)
O3—K1—Ba2ii78.2 (4)O3—Ba2—O1107.5 (8)
O11—K1—O12106.57 (15)O3—Ba2—O582.4 (6)
O11—K1—O558.48 (13)O12—Ba2—K1163.9 (8)
O11—K1—O775.62 (14)O12—Ba2—Ti1129.1 (7)
O11—K1—O856.9 (6)O12—Ba2—O1147.5 (9)
O11—K1—Ti227.85 (9)O12—Ba2—O5129.3 (8)
O11—K1—K2156.9 (2)K1—Ba2—Ti159.4 (4)
O11—K1—Ba2157.3 (4)K1—Ba2—O148.3 (4)
O11—K1—K2i79.5 (2)K1—Ba2—O547.7 (4)
O11—K1—Ba2i80.7 (3)Ti1—Ba2—O135.9 (3)
O11—K1—K2ii87.2 (2)Ti1—Ba2—O534.1 (3)
O11—K1—Ba2ii88.2 (4)O1—Ba2—O559.1 (6)
O12—K1—O5107.57 (14)K1—Ti1—K272.7 (2)
O12—K1—O757.53 (13)K1—Ti1—Ba271.4 (3)
O12—K1—O886.2 (2)K1—Ti1—O150.64 (14)
O12—K1—Ti2105.69 (12)K1—Ti1—O1152.72 (15)
O12—K1—K251.7 (2)K1—Ti1—O549.83 (13)
O12—K1—Ba252.8 (4)K1—Ti1—O6123.05 (15)
O12—K1—K2i110.8 (2)K1—Ti1—O2119.51 (15)
O12—K1—Ba2i110.5 (3)K1—Ti1—O12122.53 (17)
O12—K1—K2ii136.3 (2)K1—Ti1—K2ii65.6 (2)
O12—K1—Ba2ii136.2 (4)K1—Ti1—Ba2ii63.4 (4)
O5—K1—O750.05 (13)K2—Ti1—Ba22.0 (4)
O5—K1—O8115.2 (6)K2—Ti1—O1121.4 (3)
O5—K1—Ti285.73 (10)K2—Ti1—O1147.4 (3)
O5—K1—K2129.9 (2)K2—Ti1—O573.6 (3)
O5—K1—Ba2131.5 (4)K2—Ti1—O6117.0 (3)
O5—K1—K2i129.3 (2)K2—Ti1—O2140.2 (3)
O5—K1—Ba2i130.4 (3)K2—Ti1—O1253.3 (3)
O5—K1—K2ii45.1 (2)K2—Ti1—K2ii123.7 (3)
O5—K1—Ba2ii46.1 (4)K2—Ti1—Ba2ii122.3 (5)
O7—K1—O8107.9 (4)Ba2—Ti1—O1119.7 (4)
O7—K1—Ti297.72 (11)Ba2—Ti1—O1145.4 (4)
O7—K1—K294.7 (2)Ba2—Ti1—O574.0 (4)
O7—K1—Ba296.4 (4)Ba2—Ti1—O6116.4 (4)
O7—K1—K2i146.8 (2)Ba2—Ti1—O2142.1 (4)
O7—K1—Ba2i147.7 (3)Ba2—Ti1—O1255.1 (4)
O7—K1—K2ii88.0 (2)Ba2—Ti1—K2ii123.7 (4)
O7—K1—Ba2ii88.6 (4)Ba2—Ti1—Ba2ii122.3 (6)
O8—K1—Ti231.3 (5)O1—Ti1—O1182.7 (2)
O8—K1—K2108.6 (6)O1—Ti1—O579.89 (19)
O8—K1—Ba2107.6 (6)O1—Ti1—O687.1 (2)
O8—K1—K2i39.1 (4)O1—Ti1—O287.3 (2)
O8—K1—Ba2i39.8 (5)O1—Ti1—O12172.6 (2)
O8—K1—K2ii133.2 (4)O1—Ti1—K2ii48.3 (3)
O8—K1—Ba2ii133.9 (5)O1—Ti1—Ba2ii46.9 (4)
Ti2—K1—K2139.8 (2)O11—Ti1—O590.9 (2)
Ti2—K1—Ba2138.9 (4)O11—Ti1—O691.2 (2)
Ti2—K1—K2i53.00 (18)O11—Ti1—O2170.0 (2)
Ti2—K1—Ba2i54.2 (3)O11—Ti1—O1294.8 (2)
Ti2—K1—K2ii104.8 (2)O11—Ti1—K2ii117.6 (3)
Ti2—K1—Ba2ii105.7 (4)O11—Ti1—Ba2ii115.4 (4)
K2—K1—Ba21.8 (4)O5—Ti1—O6166.5 (2)
K2—K1—K2i100.0 (3)O5—Ti1—O286.7 (2)
K2—K1—Ba2i98.8 (4)O5—Ti1—O1293.2 (2)
K2—K1—K2ii113.7 (3)O5—Ti1—K2ii50.8 (3)
K2—K1—Ba2ii112.7 (4)O5—Ti1—Ba2ii49.8 (4)
Ba2—K1—K2i98.2 (4)O6—Ti1—O289.0 (2)
Ba2—K1—Ba2i97.1 (5)O6—Ti1—O1299.9 (2)
Ba2—K1—K2ii114.1 (4)O6—Ti1—K2ii116.9 (3)
Ba2—K1—Ba2ii113.1 (5)O6—Ti1—Ba2ii117.7 (4)
K2i—K1—Ba2i1.2 (3)O2—Ti1—O1295.0 (2)
K2i—K1—K2ii112.4 (3)O2—Ti1—K2ii54.0 (3)
K2i—K1—Ba2ii112.4 (4)O2—Ti1—Ba2ii56.2 (4)
Ba2i—K1—K2ii112.7 (4)O12—Ti1—K2ii128.5 (3)
Ba2i—K1—Ba2ii112.6 (5)O12—Ti1—Ba2ii129.5 (4)
K2ii—K1—Ba2ii1.1 (4)K2ii—Ti1—Ba2ii2.2 (4)
K1—K2—Ba273 (12)K1—Ti2—O348.67 (13)
K1—K2—Ti153.96 (19)K1—Ti2—O1248.69 (15)
K1—K2—P252.2 (2)K1—Ti2—O757.76 (15)
K1—K2—O476.5 (3)K1—Ti2—K1121.94 (5)
K1—K2—O1141.9 (2)K1—Ti2—Ba2158.7 (3)
K1—K2—O743.7 (2)K1—Ti2—O4125.78 (14)
K1—K2—K1102.8 (3)K1—Ti2—O11129.89 (17)
K1—K2—P1144.2 (4)K1—Ti2—O8113.2 (5)
K1—K2—O2136.0 (4)K1—Ti2—K261.7 (2)
K1—K2—O878.8 (5)O3—Ti2—O1283.6 (2)
K1—K2—K1117.6 (3)O3—Ti2—O785.8 (2)
K1—K2—Ti296.6 (3)O3—Ti2—K174.63 (13)
K1—K2—O3129.1 (4)O3—Ti2—Ba2133.4 (4)
K1—K2—O1280.4 (3)O3—Ti2—O4173.4 (2)
K1—K2—K1100.2 (3)O3—Ti2—O1192.6 (2)
K1—K2—Ti1133.8 (4)O3—Ti2—O889.4 (2)
K1—K2—O198.5 (4)O3—Ti2—K251.5 (3)
K1—K2—O5146.1 (4)O12—Ti2—O787.3 (2)
Ba2—K2—Ti1111 (12)O12—Ti2—K1124.38 (15)
Ba2—K2—P2120 (12)O12—Ti2—Ba2142.1 (4)
Ba2—K2—O442 (12)O12—Ti2—O489.8 (2)
Ba2—K2—O1180 (12)O12—Ti2—O11175.3 (2)
Ba2—K2—O796 (12)O12—Ti2—O884.1 (6)
Ba2—K2—K1136 (12)O12—Ti2—K252.2 (3)
Ba2—K2—P1140 (12)O7—Ti2—K1139.32 (16)
Ba2—K2—O2124 (12)O7—Ti2—Ba2101.3 (4)
Ba2—K2—O8146 (12)O7—Ti2—O493.4 (2)
Ba2—K2—K1121 (12)O7—Ti2—O1195.2 (2)
Ba2—K2—Ti2167 (12)O7—Ti2—O8170.6 (5)
Ba2—K2—O3157 (12)O7—Ti2—K2119.4 (3)
Ba2—K2—O12135 (12)K1—Ti2—Ba270.4 (4)
Ba2—K2—K133 (12)K1—Ti2—O4109.76 (14)
Ba2—K2—Ti191 (12)K1—Ti2—O1151.60 (16)
Ba2—K2—O169 (12)K1—Ti2—O846.0 (5)
Ba2—K2—O576 (12)K1—Ti2—K274.9 (2)
Ti1—K2—P255.4 (2)Ba2—Ti2—O453.1 (4)
Ti1—K2—O482.8 (3)Ba2—Ti2—O1141.2 (4)
Ti1—K2—O1131.30 (18)Ba2—Ti2—O887.9 (6)
Ti1—K2—O774.5 (3)Ba2—Ti2—K2139.0 (4)
Ti1—K2—K198.5 (3)O4—Ti2—O1194.0 (2)
Ti1—K2—P1107.0 (3)O4—Ti2—O890.5 (2)
Ti1—K2—O2124.8 (4)O4—Ti2—K2124.2 (3)
Ti1—K2—O863.1 (3)O11—Ti2—O893.1 (6)
Ti1—K2—K165.7 (2)O11—Ti2—K2123.1 (3)
Ti1—K2—Ti256.0 (2)O8—Ti2—K251.8 (5)
Ti1—K2—O382.3 (3)K1—P1—O161.5 (2)
Ti1—K2—O1227.82 (16)K1—P1—O256.7 (2)
Ti1—K2—K1143.8 (4)K1—P1—O395.07 (18)
Ti1—K2—Ti1157.6 (4)K1—P1—K2i83.7 (2)
Ti1—K2—O1147.4 (5)K1—P1—O4155.91 (18)
Ti1—K2—O5154.3 (5)O1—P1—O2108.3 (3)
P2—K2—O4126.0 (4)O1—P1—O3112.3 (3)
P2—K2—O1174.3 (3)O1—P1—K2i143.1 (3)
P2—K2—O727.37 (16)O1—P1—O4110.9 (3)
P2—K2—K154.0 (2)O2—P1—O3105.9 (3)
P2—K2—P192.0 (3)O2—P1—K2i54.4 (3)
P2—K2—O289.3 (4)O2—P1—O4110.6 (3)
P2—K2—O827.2 (5)O3—P1—K2i55.7 (3)
P2—K2—K1105.3 (4)O3—P1—O4108.6 (2)
P2—K2—Ti253.7 (2)K2i—P1—O4105.9 (3)
P2—K2—O383.3 (3)K1—P2—K278.8 (2)
P2—K2—O1261.6 (3)K1—P2—Ba277.0 (4)
P2—K2—K1132.5 (4)K1—P2—O552.11 (18)
P2—K2—Ti1109.8 (4)K1—P2—O759.0 (2)
P2—K2—O195.1 (4)K1—P2—O6110.7 (2)
P2—K2—O5143.9 (5)K1—P2—O8138.8 (5)
O4—K2—O1154.6 (3)K2—P2—Ba22.0 (4)
O4—K2—O7118.2 (5)K2—P2—O588.7 (3)
O4—K2—K1177.8 (4)K2—P2—O759.5 (3)
O4—K2—P1135.8 (4)K2—P2—O6162.1 (3)
O4—K2—O2144.7 (5)K2—P2—O862.1 (7)
O4—K2—O8145.5 (5)Ba2—P2—O588.4 (5)
O4—K2—K182.2 (3)Ba2—P2—O757.8 (4)
O4—K2—Ti2129.9 (4)Ba2—P2—O6162.2 (5)
O4—K2—O3127.2 (5)Ba2—P2—O864.0 (7)
O4—K2—O1297.9 (4)O5—P2—O7108.1 (3)
O4—K2—K165.1 (3)O5—P2—O6109.1 (3)
O4—K2—Ti1118.4 (4)O5—P2—O8111.2 (3)
O4—K2—O1109.6 (5)O7—P2—O6111.5 (3)
O4—K2—O588.1 (4)O7—P2—O8106.5 (7)
O11—K2—O781.0 (4)O6—P2—O8110.5 (6)
O11—K2—K1126.1 (4)K1—O1—Ti194.23 (18)
O11—K2—P1135.6 (5)K1—O1—P190.8 (2)
O11—K2—O2156.1 (6)K1—O1—K2ii90.5 (3)
O11—K2—O891.0 (5)K1—O1—Ba2ii88.0 (5)
O11—K2—K178.3 (3)Ti1—O1—P1130.7 (3)
O11—K2—Ti287.1 (4)Ti1—O1—K2ii95.6 (3)
O11—K2—O3110.1 (5)Ti1—O1—Ba2ii97.2 (5)
O11—K2—O1256.3 (3)P1—O1—K2ii133.3 (4)
O11—K2—K1112.5 (4)P1—O1—Ba2ii132.0 (6)
O11—K2—Ti1170.6 (5)K2ii—O1—Ba2ii2.8 (6)
O11—K2—O1136.8 (5)K1—O2—P195.2 (2)
O11—K2—O5141.7 (5)K1—O2—Ti1124.9 (2)
O7—K2—K160.7 (3)K1—O2—K2i106.7 (3)
O7—K2—P1106.0 (4)K1—O2—Ba2i107.9 (5)
O7—K2—O292.4 (4)P1—O2—Ti1132.0 (3)
O7—K2—O849.7 (5)P1—O2—K2i100.0 (4)
O7—K2—K1132.5 (5)P1—O2—Ba2i101.7 (5)
O7—K2—Ti279.9 (3)Ti1—O2—K2i93.1 (3)
O7—K2—O3105.9 (4)Ti1—O2—Ba2i90.8 (5)
O7—K2—O1287.6 (4)K2i—O2—Ba2i2.2 (5)
O7—K2—K1105.3 (4)K1—O3—Ti297.05 (17)
O7—K2—Ti199.0 (4)K1—O3—P1131.9 (2)
O7—K2—O173.1 (4)K1—O3—K283.1 (3)
O7—K2—O5130.5 (5)K1—O3—Ba282.7 (5)
K1—K2—P145.61 (16)Ti2—O3—P1130.0 (3)
K1—K2—O235.30 (19)Ti2—O3—K296.0 (3)
K1—K2—O835.6 (2)Ti2—O3—Ba296.9 (5)
K1—K2—K1100.0 (3)P1—O3—K298.8 (3)
K1—K2—Ti252.14 (17)P1—O3—Ba298.4 (5)
K1—K2—O354.9 (2)K2—O3—Ba21.0 (6)
K1—K2—O1284.0 (3)K2—O4—Ba21.7 (5)
K1—K2—K1113.1 (3)K2—O4—Ti295.1 (3)
K1—K2—Ti160.6 (2)K2—O4—P1126.6 (3)
K1—K2—O168.4 (3)Ba2—O4—Ti295.8 (5)
K1—K2—O591.5 (3)Ba2—O4—P1126.4 (5)
P1—K2—O225.52 (15)Ti2—O4—P1134.2 (3)
P1—K2—O865.4 (5)K1—O11—K299.7 (3)
P1—K2—K164.7 (2)K1—O11—Ba299.0 (5)
P1—K2—Ti252.8 (2)K1—O11—Ti195.8 (2)
P1—K2—O325.53 (15)K1—O11—Ti2100.6 (2)
P1—K2—O1279.9 (3)K2—O11—Ba22.9 (5)
P1—K2—K1107.7 (4)K2—O11—Ti1101.3 (3)
P1—K2—Ti153.5 (2)K2—O11—Ti2116.0 (4)
P1—K2—O185.4 (4)Ba2—O11—Ti1104.2 (5)
P1—K2—O564.2 (3)Ba2—O11—Ti2113.6 (6)
O2—K2—O867.8 (4)Ti1—O11—Ti2135.5 (3)
O2—K2—K189.9 (3)K1—O12—Ti296.50 (18)
O2—K2—Ti269.1 (3)K1—O12—K282.7 (3)
O2—K2—O349.6 (3)K1—O12—Ba282.8 (5)
O2—K2—O12100.8 (4)K1—O12—Ti1129.2 (3)
O2—K2—K191.3 (4)Ti2—O12—K294.7 (3)
O2—K2—Ti133.00 (18)Ti2—O12—Ba296.5 (5)
O2—K2—O160.4 (3)Ti2—O12—Ti1133.5 (3)
O2—K2—O557.3 (3)K2—O12—Ba21.8 (5)
O8—K2—K188.3 (5)K2—O12—Ti198.9 (3)
O8—K2—Ti231.6 (4)Ba2—O12—Ti197.4 (5)
O8—K2—O356.9 (5)K1—O5—Ti197.04 (17)
O8—K2—O1254.1 (3)K1—O5—P2102.8 (2)
O8—K2—K1143.8 (5)K1—O5—K2ii88.9 (3)
O8—K2—Ti196.1 (4)K1—O5—Ba2ii86.2 (5)
O8—K2—O197.6 (5)Ti1—O5—P2132.9 (3)
O8—K2—O5125.1 (6)Ti1—O5—K2ii94.9 (3)
K1—K2—Ti256.9 (2)Ti1—O5—Ba2ii96.0 (5)
K1—K2—O345.6 (2)P2—O5—K2ii127.3 (4)
K1—K2—O1245.5 (2)P2—O5—Ba2ii127.2 (6)
K1—K2—K1122.1 (4)K2ii—O5—Ba2ii2.8 (5)
K1—K2—Ti1108.0 (3)Ti1—O6—P2135.2 (3)
K1—K2—O1143.9 (5)K1—O7—K295.0 (3)
K1—K2—O589.3 (4)K1—O7—Ba293.5 (5)
Ti2—K2—O332.55 (17)K1—O7—Ti289.03 (17)
Ti2—K2—O1233.09 (17)K1—O7—P295.1 (2)
Ti2—K2—K1160.1 (4)K2—O7—Ba22.7 (5)
Ti2—K2—Ti1102.1 (3)K2—O7—Ti2136.1 (4)
Ti2—K2—O1120.5 (4)K2—O7—P293.1 (3)
Ti2—K2—O5116.1 (4)Ba2—O7—Ti2133.9 (5)
O3—K2—O1254.7 (3)Ba2—O7—P295.5 (5)
O3—K2—K1130.1 (4)Ti2—O7—P2130.1 (3)
O3—K2—Ti179.0 (3)K1—O8—Ti2102.7 (10)
O3—K2—O1110.0 (5)K1—O8—K2i105.3 (4)
O3—K2—O584.2 (4)K1—O8—Ba2i105.5 (5)
O12—K2—K1162.0 (5)K1—O8—P2119.3 (5)
O12—K2—Ti1133.0 (4)Ti2—O8—K2i96.7 (3)
O12—K2—O1151.5 (6)Ti2—O8—Ba2i98.0 (5)
O12—K2—O5132.3 (5)Ti2—O8—P2133.6 (3)
K1—K2—Ti158.3 (2)K2i—O8—Ba2i1.4 (5)
K1—K2—O146.4 (2)K2i—O8—P290.7 (11)
K1—K2—O546.0 (2)Ba2i—O8—P289.4 (11)
Ti1—K2—O136.1 (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 formulaSr0.06K0.87Cr0.05Ti0.95OPO4Ba0.06K0.88TiOPO4
Mr198.13201.6
Crystal system, space groupOrthorhombic, Pna21Orthorhombic, Pna21
Temperature (K)293120
a, b, c (Å)12.786 (2), 6.3927 (8), 10.5585 (9)12.851 (6), 6.418 (3), 10.620 (5)
V3)863.03 (19)876.0 (7)
Z88
Radiation typeSynchrotron x-ray vertical wiggler, λ = 0.75000 (9) ÅSynchrotron x-ray vertical wiggler, λ = 0.75000 (9) Å
µ (mm1)4.113.61
Crystal size (mm)0.06 × 0.05 × 0.040.03 × 0.02 × 0.02
Data collection
DiffractometerBl14a 4-circle
diffractometer
Bl14a 4-circle
diffractometer
Absorption correctionAnalytical
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
Tmin, Tmax0.805, 0.8580.896, 0.945
No. of measured, independent and
observed [F > 2σ(F)] reflections
40331, 10124, 10124 10098, 2663, 2631
Rint0.0600.079
(sin θ/λ)max1)1.2080.714
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.028, 0.032, 2.49 0.031, 0.045, 3.34
No. of reflections101242631
No. of parameters194150
Δρmax, Δρmin (e Å3)1.20, 1.450.72, 0.72
Absolute structureFlack XABS refinedFlack XABS refined
Absolute structure parameter0.465 (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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