Octahedral tilting in Pb-based relaxor ferroelectrics at high pressure

We have employed a combination of powder neutron diffraction and single-crystal synchrotron X-ray diffraction to characterize the pressure-induced phase transitions that occur in the perovskite-type relaxor ferroelectric PbSc_0.5Ta_0.5O₃ (PST) and Pb_0.78Ba_0.22Sc_0.5Ta_0.5O₃ (PST-Ba). At ambient pressure the symmetry of the average structure for both compounds is as a result of partial ordering of the Sc and Ta cations on the octahedral sites. At pressures above the phase transition both the neutron and X-ray diffraction patterns exhibit an increase in the intensities of h,k,l = all odd reflections and no appearance of additional Bragg reflections. Synchrotron single-crystal X-ray diffraction data show that the intensity of hhh peaks, h = 2n + 1, does not change with pressure. This indicates that the structural distortion arising from the phase transition has a glide-plane pseudo-symmetry along the 〈111〉 cubic directions. Rietveld refinement to the neutron powder data shows that the high-pressure phase has either or symmetry, depending on whether the presence of 1:1 octahedral cation ordering is neglected or taken into account, and comprises octahedral tilts of the type a⁻a⁻a⁻ that continuously evolve with pressure. The cubic-to-rhombohedral transition is also marked by a large increase in the anisotropy of the displacement ellipsoids of the Pb cations, indicating larger displacements of Pb cations along the rhombohedral threefold axis rather than within the perpendicular plane. For PST the anisotropy of the Pb displacement parameters decreases at approximately 3 GPa above the phase-transition pressure. For both PST and PST-Ba the average magnitudes of Pb-cation displacements expressed in terms of isotropic displacement ellipsoids gradually decrease over the entire pressure range from ambient to 7.35 GPa.

Computing details

Lead Scandium Tantalate (PST_0.00GPa)

Crystal data

O3PbSc0.5Ta0.5	V = 67.98 (1) Å^3
Mr = 368.15	Z = 1
Cubic, Pm3m	Neutron radiation
a = 4.08125 (10) Å	T = 298 K

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.5	0.5	0.5	0.0492 (10)*
Sc1	0.0	0.0	0.0	0.0070 (6)*	0.5
Ta1	0.0	0.0	0.0	0.0070 (6)*	0.5
O1	0.0	0.0	0.5	0.02675

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0336 (10)	0.0336 (10)	0.0130 (14)	0.0	0.0	0.0

Geometric parameters (Å, º)

Pb1—O1	2.8859 (1)	Sc1—O1^xiv	2.0406 (1)
Pb1—O1^i	2.8859 (1)	Sc1—O1^viii	2.0406 (1)
Pb1—O1^ii	2.8859 (1)	Ta1—O1^xii	2.0406 (1)
Pb1—O1^iii	2.8859 (1)	Ta1—O1	2.0406 (1)
Pb1—O1^iv	2.8859 (1)	Ta1—O1^xiii	2.0406 (1)
Pb1—O1^v	2.8859 (1)	Ta1—O1^iv	2.0406 (1)
Pb1—O1^vi	2.8859 (1)	Ta1—O1^xiv	2.0406 (1)
Pb1—O1^vii	2.8859 (1)	Ta1—O1^viii	2.0406 (1)
Pb1—O1^viii	2.8859 (1)	O1—Pb1^xv	2.8859 (1)
Pb1—O1^ix	2.8859 (1)	O1—Pb1^xvi	2.8859 (1)
Pb1—O1^x	2.8859 (1)	O1—Pb1^xvii	2.8859 (1)
Pb1—O1^xi	2.8859 (1)	O1—Pb1	2.8859 (1)
Sc1—O1^xii	2.0406 (1)	O1—Sc1	2.0406 (1)
Sc1—O1	2.0406 (1)	O1—Sc1^xviii	2.0406 (1)
Sc1—O1^xiii	2.0406 (1)	O1—Ta1	2.0406 (1)
Sc1—O1^iv	2.0406 (1)	O1—Ta1^xviii	2.0406 (1)
O1^xii—Sc1—O1	180.0	O1^xii—Ta1—O1^xiv	90.0
O1^xii—Sc1—O1^xiii	90.0	O1^xii—Ta1—O1^viii	90.0
O1^xii—Sc1—O1^iv	90.0	O1—Ta1—O1^xiii	90.0
O1^xii—Sc1—O1^xiv	90.0	O1—Ta1—O1^iv	90.0
O1^xii—Sc1—O1^viii	90.0	O1—Ta1—O1^xiv	90.0
O1—Sc1—O1^xiii	90.0	O1—Ta1—O1^viii	90.0
O1—Sc1—O1^iv	90.0	O1^xiii—Ta1—O1^iv	180.0
O1—Sc1—O1^xiv	90.0	O1^xiii—Ta1—O1^xiv	90.0
O1—Sc1—O1^viii	90.0	O1^xiii—Ta1—O1^viii	90.0
O1^xiii—Sc1—O1^iv	180.0	O1^iv—Ta1—O1^xiv	90.0
O1^xiii—Sc1—O1^xiv	90.0	O1^iv—Ta1—O1^viii	90.0
O1^xiii—Sc1—O1^viii	90.0	O1^xiv—Ta1—O1^viii	180.0
O1^iv—Sc1—O1^xiv	90.0	Sc1—O1—Sc1^xviii	180.0
O1^iv—Sc1—O1^viii	90.0	Sc1—O1—Ta1	0.0
O1^xiv—Sc1—O1^viii	180.0	Sc1—O1—Ta1^xviii	180.0
O1^xii—Ta1—O1	180.0	Sc1^xviii—O1—Ta1	180.0
O1^xii—Ta1—O1^xiii	90.0	Sc1^xviii—O1—Ta1^xviii	0.0
O1^xii—Ta1—O1^iv	90.0	Ta1—O1—Ta1^xviii	180.0

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

Lead Scandium Tantalate (PST_0.13GPa)

Crystal data

O3PbSc0.5Ta0.5	V = 67.93 (1) Å^3
Mr = 368.15	Z = 1
Cubic, Pm3m	Neutron radiation
a = 4.08028 (6) Å	T = 298 K

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.5	0.5	0.5	0.0503 (7)*
Sc1	0.0	0.0	0.0	0.0055 (4)*	0.5
Ta1	0.0	0.0	0.0	0.0055 (4)*	0.5
O1	0.0	0.0	0.5	0.02678

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0351 (7)	0.0351 (7)	0.0100 (9)	0.0	0.0	0.0

Geometric parameters (Å, º)

Pb1—O1	2.8852 (1)	Sc1—O1^xiv	2.0401 (1)
Pb1—O1^i	2.8852 (1)	Sc1—O1^viii	2.0401 (1)
Pb1—O1^ii	2.8852 (1)	Ta1—O1^xii	2.0401 (1)
Pb1—O1^iii	2.8852 (1)	Ta1—O1	2.0401 (1)
Pb1—O1^iv	2.8852 (1)	Ta1—O1^xiii	2.0401 (1)
Pb1—O1^v	2.8852 (1)	Ta1—O1^iv	2.0401 (1)
Pb1—O1^vi	2.8852 (1)	Ta1—O1^xiv	2.0401 (1)
Pb1—O1^vii	2.8852 (1)	Ta1—O1^viii	2.0401 (1)
Pb1—O1^viii	2.8852 (1)	O1—Pb1^xv	2.8852 (1)
Pb1—O1^ix	2.8852 (1)	O1—Pb1^xvi	2.8852 (1)
Pb1—O1^x	2.8852 (1)	O1—Pb1^xvii	2.8852 (1)
Pb1—O1^xi	2.8852 (1)	O1—Pb1	2.8852 (1)
Sc1—O1^xii	2.0401 (1)	O1—Sc1	2.0401 (1)
Sc1—O1	2.0401 (1)	O1—Sc1^xviii	2.0401 (1)
Sc1—O1^xiii	2.0401 (1)	O1—Ta1	2.0401 (1)
Sc1—O1^iv	2.0401 (1)	O1—Ta1^xviii	2.0401 (1)
O1^xii—Sc1—O1	180.0	O1^xii—Ta1—O1^xiv	90.0
O1^xii—Sc1—O1^xiii	90.0	O1^xii—Ta1—O1^viii	90.0
O1^xii—Sc1—O1^iv	90.0	O1—Ta1—O1^xiii	90.0
O1^xii—Sc1—O1^xiv	90.0	O1—Ta1—O1^iv	90.0
O1^xii—Sc1—O1^viii	90.0	O1—Ta1—O1^xiv	90.0
O1—Sc1—O1^xiii	90.0	O1—Ta1—O1^viii	90.0
O1—Sc1—O1^iv	90.0	O1^xiii—Ta1—O1^iv	180.0
O1—Sc1—O1^xiv	90.0	O1^xiii—Ta1—O1^xiv	90.0
O1—Sc1—O1^viii	90.0	O1^xiii—Ta1—O1^viii	90.0
O1^xiii—Sc1—O1^iv	180.0	O1^iv—Ta1—O1^xiv	90.0
O1^xiii—Sc1—O1^xiv	90.0	O1^iv—Ta1—O1^viii	90.0
O1^xiii—Sc1—O1^viii	90.0	O1^xiv—Ta1—O1^viii	180.0
O1^iv—Sc1—O1^xiv	90.0	Sc1—O1—Sc1^xviii	180.0
O1^iv—Sc1—O1^viii	90.0	Sc1—O1—Ta1	0.0
O1^xiv—Sc1—O1^viii	180.0	Sc1—O1—Ta1^xviii	180.0
O1^xii—Ta1—O1	180.0	Sc1^xviii—O1—Ta1	180.0
O1^xii—Ta1—O1^xiii	90.0	Sc1^xviii—O1—Ta1^xviii	0.0
O1^xii—Ta1—O1^iv	90.0	Ta1—O1—Ta1^xviii	180.0

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

Lead Scandium Tantalate (PST_0.40GPa)

Crystal data

O3PbSc0.5Ta0.5	V = 67.74 (1) Å^3
Mr = 368.15	Z = 1
Cubic, Pm3m	Neutron radiation
a = 4.07639 (11) Å	T = 298 K

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.5	0.5	0.5	0.0480 (11)*
Sc1	0.0	0.0	0.0	0.0054 (7)*	0.5
Ta1	0.0	0.0	0.0	0.0054 (7)*	0.5
O1	0.0	0.0	0.5	0.02753

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0361 (12)	0.0361 (12)	0.0105 (16)	0.0	0.0	0.0

Geometric parameters (Å, º)

Pb1—O1	2.8825 (1)	Sc1—O1^xiv	2.0382 (1)
Pb1—O1^i	2.8825 (1)	Sc1—O1^viii	2.0382 (1)
Pb1—O1^ii	2.8825 (1)	Ta1—O1^xii	2.0382 (1)
Pb1—O1^iii	2.8825 (1)	Ta1—O1	2.0382 (1)
Pb1—O1^iv	2.8825 (1)	Ta1—O1^xiii	2.0382 (1)
Pb1—O1^v	2.8825 (1)	Ta1—O1^iv	2.0382 (1)
Pb1—O1^vi	2.8825 (1)	Ta1—O1^xiv	2.0382 (1)
Pb1—O1^vii	2.8825 (1)	Ta1—O1^viii	2.0382 (1)
Pb1—O1^viii	2.8825 (1)	O1—Pb1^xv	2.8825 (1)
Pb1—O1^ix	2.8825 (1)	O1—Pb1^xvi	2.8825 (1)
Pb1—O1^x	2.8825 (1)	O1—Pb1^xvii	2.8825 (1)
Pb1—O1^xi	2.8825 (1)	O1—Pb1	2.8825 (1)
Sc1—O1^xii	2.0382 (1)	O1—Sc1	2.0382 (1)
Sc1—O1	2.0382 (1)	O1—Sc1^xviii	2.0382 (1)
Sc1—O1^xiii	2.0382 (1)	O1—Ta1	2.0382 (1)
Sc1—O1^iv	2.0382 (1)	O1—Ta1^xviii	2.0382 (1)
O1^xii—Sc1—O1	180.0	O1^xii—Ta1—O1^xiv	90.0
O1^xii—Sc1—O1^xiii	90.0	O1^xii—Ta1—O1^viii	90.0
O1^xii—Sc1—O1^iv	90.0	O1—Ta1—O1^xiii	90.0
O1^xii—Sc1—O1^xiv	90.0	O1—Ta1—O1^iv	90.0
O1^xii—Sc1—O1^viii	90.0	O1—Ta1—O1^xiv	90.0
O1—Sc1—O1^xiii	90.0	O1—Ta1—O1^viii	90.0
O1—Sc1—O1^iv	90.0	O1^xiii—Ta1—O1^iv	180.0
O1—Sc1—O1^xiv	90.0	O1^xiii—Ta1—O1^xiv	90.0
O1—Sc1—O1^viii	90.0	O1^xiii—Ta1—O1^viii	90.0
O1^xiii—Sc1—O1^iv	180.0	O1^iv—Ta1—O1^xiv	90.0
O1^xiii—Sc1—O1^xiv	90.0	O1^iv—Ta1—O1^viii	90.0
O1^xiii—Sc1—O1^viii	90.0	O1^xiv—Ta1—O1^viii	180.0
O1^iv—Sc1—O1^xiv	90.0	Sc1—O1—Sc1^xviii	180.0
O1^iv—Sc1—O1^viii	90.0	Sc1—O1—Ta1	0.0
O1^xiv—Sc1—O1^viii	180.0	Sc1—O1—Ta1^xviii	180.0
O1^xii—Ta1—O1	180.0	Sc1^xviii—O1—Ta1	180.0
O1^xii—Ta1—O1^xiii	90.0	Sc1^xviii—O1—Ta1^xviii	0.0
O1^xii—Ta1—O1^iv	90.0	Ta1—O1—Ta1^xviii	180.0

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

Lead Scandium Tantalate (PST_1.09GPa)

Crystal data

O3PbSc0.5Ta0.5	V = 403.78 (2) Å^3
Mr = 368.15	Z = 6
Trigonal, R3c	Neutron radiation
a = 5.7515 (8) Å	T = 298 K
c = 14.095 (4) Å

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.0	0.0	0.25	0.04251
Sc1	0.0	0.0	0.0	0.0058 (4)*	0.5
Ta1	0.0	0.0	0.0	0.0058 (4)*	0.5
O1	0.5101 (10)	0.0	0.25	0.02807

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pb1	0.040 (6)	0.040 (6)	0.048 (12)	0.020 (3)	0.0	0.0
O1	0.026 (6)	0.005 (4)	0.045 (7)	0.0027 (18)	−0.004 (2)	−0.009 (4)

Geometric parameters (Å, º)

Pb1—O1^i	2.818 (6)	Sc1—O1^x	2.0346 (3)
Pb1—O1	2.934 (6)	Sc1—O1^xi	2.0346 (3)
Pb1—O1^ii	2.818 (6)	Ta1—O1^xii	2.0346 (3)
Pb1—O1^iii	2.934 (6)	Ta1—O1^xiii	2.0346 (3)
Pb1—O1^iv	2.934 (6)	Ta1—O1^xiv	2.0346 (3)
Pb1—O1^v	2.818 (6)	Ta1—O1^ix	2.0346 (3)
Pb1—O1^vi	2.8772 (6)	Ta1—O1^x	2.0346 (3)
Pb1—O1^vii	2.8772 (6)	Ta1—O1^xi	2.0346 (3)
Pb1—O1^viii	2.8772 (6)	O1—Pb1	2.934 (6)
Pb1—O1^ix	2.8772 (6)	O1—Pb1^xv	2.818 (6)
Pb1—O1^x	2.8772 (6)	O1—Pb1^vi	2.8772 (6)
Pb1—O1^xi	2.8772 (6)	O1—Pb1^ix	2.8772 (6)
Sc1—O1^xii	2.0346 (3)	O1—Sc1^vi	2.0346 (3)
Sc1—O1^xiii	2.0346 (3)	O1—Sc1^xvi	2.0346 (3)
Sc1—O1^xiv	2.0346 (3)	O1—Ta1^vi	2.0346 (3)
Sc1—O1^ix	2.0346 (3)	O1—Ta1^xvi	2.0346 (3)
O1^xii—Sc1—O1^xiii	90.006 (13)	O1^xii—Ta1—O1^x	89.994 (13)
O1^xii—Sc1—O1^xiv	90.006 (13)	O1^xii—Ta1—O1^xi	89.994 (13)
O1^xii—Sc1—O1^ix	180.0	O1^xiii—Ta1—O1^xiv	90.006 (13)
O1^xii—Sc1—O1^x	89.994 (13)	O1^xiii—Ta1—O1^ix	89.994 (13)
O1^xii—Sc1—O1^xi	89.994 (13)	O1^xiii—Ta1—O1^x	180.0
O1^xiii—Sc1—O1^xiv	90.006 (13)	O1^xiii—Ta1—O1^xi	89.994 (13)
O1^xiii—Sc1—O1^ix	89.994 (13)	O1^xiv—Ta1—O1^ix	89.994 (13)
O1^xiii—Sc1—O1^x	180.0	O1^xiv—Ta1—O1^x	89.994 (13)
O1^xiii—Sc1—O1^xi	89.994 (13)	O1^xiv—Ta1—O1^xi	180.0
O1^xiv—Sc1—O1^ix	89.994 (13)	O1^ix—Ta1—O1^x	90.006 (13)
O1^xiv—Sc1—O1^x	89.994 (13)	O1^ix—Ta1—O1^xi	90.006 (13)
O1^xiv—Sc1—O1^xi	180.0	O1^x—Ta1—O1^xi	90.006 (13)
O1^ix—Sc1—O1^x	90.006 (13)	Sc1^xvii—O1—Sc1^xvi	176.7 (3)
O1^ix—Sc1—O1^xi	90.006 (13)	Sc1^xvii—O1—Ta1^xvii	0.0
O1^x—Sc1—O1^xi	90.006 (13)	Sc1^xvii—O1—Ta1^xvi	176.7 (3)
O1^xii—Ta1—O1^xiii	90.006 (13)	Sc1^xvi—O1—Ta1^xvii	176.7 (3)
O1^xii—Ta1—O1^xiv	90.006 (13)	Sc1^xvi—O1—Ta1^xvi	0.0
O1^xii—Ta1—O1^ix	180.0	Ta1^xvii—O1—Ta1^xvi	176.7 (3)

Symmetry codes: (i) x−1, y, z; (ii) −y, x−y−1, z; (iii) −y, x−y, z; (iv) y−x, −x, z; (v) y−x+1, −x+1, z; (vi) y−x+1/3, y−1/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) x−2/3, x−y−1/3, z+1/6; (ix) y−x+2/3, y+1/3, z−1/6; (x) −y−1/3, −x+1/3, z−1/6; (xi) x−1/3, x−y−2/3, z−1/6; (xii) x−2/3, y−1/3, z−1/3; (xiii) −y+1/3, x−y−1/3, z−1/3; (xiv) y−x+1/3, −x+2/3, z−1/3; (xv) x+1, y, z; (xvi) x+2/3, y+1/3, z+1/3; (xvii) y−x+1/3, y−1/3, z−11/6.

Lead Scandium Tantalate (PST_1.51GPa)

Crystal data

O3PbSc0.5Ta0.5	V = 402.31 (3) Å^3
Mr = 368.15	Z = 6
Trigonal, R3c	Neutron radiation
a = 5.7444 (9) Å	T = 298 K
c = 14.078 (4) Å

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.0	0.0	0.25	0.03883
Sc1	0.0	0.0	0.0	0.0054 (3)*	0.5
Ta1	0.0	0.0	0.0	0.0054 (3)*	0.5
O1	0.5137 (8)	0.0	0.25	0.02717

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pb1	0.028 (2)	0.028 (2)	0.060 (6)	0.0141 (11)	0.0	0.0
O1	0.032 (4)	0.006 (5)	0.035 (5)	0.003 (2)	−0.003 (2)	−0.006 (4)

Geometric parameters (Å, º)

Pb1—O1^i	2.793 (5)	Sc1—O1^x	2.0328 (4)
Pb1—O1	2.951 (5)	Sc1—O1^xi	2.0328 (4)
Pb1—O1^ii	2.793 (5)	Ta1—O1^xii	2.0328 (4)
Pb1—O1^iii	2.951 (5)	Ta1—O1^xiii	2.0328 (4)
Pb1—O1^iv	2.951 (5)	Ta1—O1^xiv	2.0328 (4)
Pb1—O1^v	2.793 (5)	Ta1—O1^ix	2.0328 (4)
Pb1—O1^vi	2.8742 (6)	Ta1—O1^x	2.0328 (4)
Pb1—O1^vii	2.8742 (6)	Ta1—O1^xi	2.0328 (4)
Pb1—O1^viii	2.8742 (6)	O1—Pb1	2.951 (5)
Pb1—O1^ix	2.8742 (6)	O1—Pb1^xv	2.793 (5)
Pb1—O1^x	2.8742 (6)	O1—Pb1^vi	2.8742 (6)
Pb1—O1^xi	2.8742 (6)	O1—Pb1^ix	2.8742 (6)
Sc1—O1^xii	2.0328 (4)	O1—Sc1^vi	2.0328 (4)
Sc1—O1^xiii	2.0328 (4)	O1—Sc1^xvi	2.0328 (4)
Sc1—O1^xiv	2.0328 (4)	O1—Ta1^vi	2.0328 (4)
Sc1—O1^ix	2.0328 (4)	O1—Ta1^xvi	2.0328 (4)
O1^xii—Sc1—O1^xiii	90.024 (14)	O1^xii—Ta1—O1^x	89.976 (14)
O1^xii—Sc1—O1^xiv	90.024 (14)	O1^xii—Ta1—O1^xi	89.976 (14)
O1^xii—Sc1—O1^ix	180.0	O1^xiii—Ta1—O1^xiv	90.024 (14)
O1^xii—Sc1—O1^x	89.976 (14)	O1^xiii—Ta1—O1^ix	89.976 (14)
O1^xii—Sc1—O1^xi	89.976 (14)	O1^xiii—Ta1—O1^x	180.0
O1^xiii—Sc1—O1^xiv	90.024 (14)	O1^xiii—Ta1—O1^xi	89.976 (14)
O1^xiii—Sc1—O1^ix	89.976 (14)	O1^xiv—Ta1—O1^ix	89.976 (14)
O1^xiii—Sc1—O1^x	180.0	O1^xiv—Ta1—O1^x	89.976 (14)
O1^xiii—Sc1—O1^xi	89.976 (14)	O1^xiv—Ta1—O1^xi	180.0
O1^xiv—Sc1—O1^ix	89.976 (14)	O1^ix—Ta1—O1^x	90.024 (14)
O1^xiv—Sc1—O1^x	89.976 (14)	O1^ix—Ta1—O1^xi	90.024 (14)
O1^xiv—Sc1—O1^xi	180.0	O1^x—Ta1—O1^xi	90.024 (14)
O1^ix—Sc1—O1^x	90.024 (14)	Sc1^xvii—O1—Sc1^xvi	175.6 (3)
O1^ix—Sc1—O1^xi	90.024 (14)	Sc1^xvii—O1—Ta1^xvii	0.0
O1^x—Sc1—O1^xi	90.024 (14)	Sc1^xvii—O1—Ta1^xvi	175.6 (3)
O1^xii—Ta1—O1^xiii	90.024 (14)	Sc1^xvi—O1—Ta1^xvii	175.6 (3)
O1^xii—Ta1—O1^xiv	90.024 (14)	Sc1^xvi—O1—Ta1^xvi	0.0
O1^xii—Ta1—O1^ix	180.0	Ta1^xvii—O1—Ta1^xvi	175.6 (3)

Symmetry codes: (i) x−1, y, z; (ii) −y, x−y−1, z; (iii) −y, x−y, z; (iv) y−x, −x, z; (v) y−x+1, −x+1, z; (vi) y−x+1/3, y−1/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) x−2/3, x−y−1/3, z+1/6; (ix) y−x+2/3, y+1/3, z−1/6; (x) −y−1/3, −x+1/3, z−1/6; (xi) x−1/3, x−y−2/3, z−1/6; (xii) x−2/3, y−1/3, z−1/3; (xiii) −y+1/3, x−y−1/3, z−1/3; (xiv) y−x+1/3, −x+2/3, z−1/3; (xv) x+1, y, z; (xvi) x+2/3, y+1/3, z+1/3; (xvii) y−x+1/3, y−1/3, z−11/6.

Lead Scandium Tantalate (PST_1.84GPa)

Crystal data

O3PbSc0.5Ta0.5	V = 400.71 (3) Å^3
Mr = 368.15	Z = 6
Trigonal, R3c	Neutron radiation
a = 5.7374 (9) Å	T = 298 K
c = 14.056 (4) Å

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.0	0.0	0.25	0.03601
Sc1	0.0	0.0	0.0	0.0058 (4)*	0.5
Ta1	0.0	0.0	0.0	0.0058 (4)*	0.5
O1	0.5168 (7)	0.0	0.25	0.02881

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pb1	0.027 (2)	0.027 (2)	0.054 (6)	0.0134 (12)	0.0	0.0
O1	0.031 (4)	0.003 (3)	0.043 (5)	0.0016 (17)	−0.0033 (18)	−0.007 (4)

Geometric parameters (Å, º)

Pb1—O1^i	2.772 (4)	Sc1—O1^x	2.0309 (4)
Pb1—O1	2.965 (4)	Sc1—O1^xi	2.0309 (4)
Pb1—O1^ii	2.772 (4)	Ta1—O1^xii	2.0309 (4)
Pb1—O1^iii	2.965 (4)	Ta1—O1^xiii	2.0309 (4)
Pb1—O1^iv	2.965 (4)	Ta1—O1^xiv	2.0309 (4)
Pb1—O1^v	2.772 (4)	Ta1—O1^ix	2.0309 (4)
Pb1—O1^vi	2.8707 (6)	Ta1—O1^x	2.0309 (4)
Pb1—O1^vii	2.8707 (6)	Ta1—O1^xi	2.0309 (4)
Pb1—O1^viii	2.8707 (6)	O1—Pb1	2.965 (4)
Pb1—O1^ix	2.8707 (6)	O1—Pb1^xv	2.772 (4)
Pb1—O1^x	2.8707 (6)	O1—Pb1^vi	2.8707 (6)
Pb1—O1^xi	2.8707 (6)	O1—Pb1^ix	2.8707 (6)
Sc1—O1^xii	2.0309 (4)	O1—Sc1^vi	2.0309 (4)
Sc1—O1^xiii	2.0309 (4)	O1—Sc1^xvi	2.0309 (4)
Sc1—O1^xiv	2.0309 (4)	O1—Ta1^vi	2.0309 (4)
Sc1—O1^ix	2.0309 (4)	O1—Ta1^xvi	2.0309 (4)
O1^xii—Sc1—O1^xiii	90.057 (14)	O1^xii—Ta1—O1^x	89.943 (14)
O1^xii—Sc1—O1^xiv	90.057 (14)	O1^xii—Ta1—O1^xi	89.943 (14)
O1^xii—Sc1—O1^ix	179.9604	O1^xiii—Ta1—O1^xiv	90.057 (14)
O1^xii—Sc1—O1^x	89.943 (14)	O1^xiii—Ta1—O1^ix	89.943 (14)
O1^xii—Sc1—O1^xi	89.943 (14)	O1^xiii—Ta1—O1^x	180.0
O1^xiii—Sc1—O1^xiv	90.057 (14)	O1^xiii—Ta1—O1^xi	89.943 (14)
O1^xiii—Sc1—O1^ix	89.943 (14)	O1^xiv—Ta1—O1^ix	89.943 (14)
O1^xiii—Sc1—O1^x	180.0	O1^xiv—Ta1—O1^x	89.943 (14)
O1^xiii—Sc1—O1^xi	89.943 (14)	O1^xiv—Ta1—O1^xi	179.9557
O1^xiv—Sc1—O1^ix	89.943 (14)	O1^ix—Ta1—O1^x	90.057 (14)
O1^xiv—Sc1—O1^x	89.943 (14)	O1^ix—Ta1—O1^xi	90.057 (14)
O1^xiv—Sc1—O1^xi	179.9557	O1^x—Ta1—O1^xi	90.057 (14)
O1^ix—Sc1—O1^x	90.057 (14)	Sc1^xvii—O1—Sc1^xvi	174.6 (2)
O1^ix—Sc1—O1^xi	90.057 (14)	Sc1^xvii—O1—Ta1^xvii	0.0
O1^x—Sc1—O1^xi	90.057 (14)	Sc1^xvii—O1—Ta1^xvi	174.6 (2)
O1^xii—Ta1—O1^xiii	90.057 (14)	Sc1^xvi—O1—Ta1^xvii	174.6 (2)
O1^xii—Ta1—O1^xiv	90.057 (14)	Sc1^xvi—O1—Ta1^xvi	0.0
O1^xii—Ta1—O1^ix	179.9604	Ta1^xvii—O1—Ta1^xvi	174.6 (2)

Symmetry codes: (i) x−1, y, z; (ii) −y, x−y−1, z; (iii) −y, x−y, z; (iv) y−x, −x, z; (v) y−x+1, −x+1, z; (vi) y−x+1/3, y−1/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) x−2/3, x−y−1/3, z+1/6; (ix) y−x+2/3, y+1/3, z−1/6; (x) −y−1/3, −x+1/3, z−1/6; (xi) x−1/3, x−y−2/3, z−1/6; (xii) x−2/3, y−1/3, z−1/3; (xiii) −y+1/3, x−y−1/3, z−1/3; (xiv) y−x+1/3, −x+2/3, z−1/3; (xv) x+1, y, z; (xvi) x+2/3, y+1/3, z+1/3; (xvii) y−x+1/3, y−1/3, z−11/6.

Lead Scandium Tantalate (PST_2.63GPa)

Crystal data

O3PbSc0.5Ta0.5	V = 398.42 (3) Å^3
Mr = 368.15	Z = 6
Trigonal, R3c	Neutron radiation
a = 5.7275 (5) Å	T = 298 K
c = 14.024 (3) Å

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.0	0.0	0.25	0.03138
Sc1	0.0	0.0	0.0	0.0066 (4)*	0.5
Ta1	0.0	0.0	0.0	0.0066 (4)*	0.5
O1	0.5205 (6)	0.0	0.25	0.02848

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pb1	0.0431 (18)	0.0431 (18)	0.008 (3)	0.0215 (9)	0.0	0.0
O1	0.016 (3)	0.012 (2)	0.055 (5)	0.0062 (12)	−0.0093 (11)	−0.018 (2)

Geometric parameters (Å, º)

Pb1—O1^i	2.746 (4)	Sc1—O1^x	2.0281 (3)
Pb1—O1	2.981 (4)	Sc1—O1^xi	2.0281 (3)
Pb1—O1^ii	2.746 (4)	Ta1—O1^xii	2.0281 (3)
Pb1—O1^iii	2.981 (4)	Ta1—O1^xiii	2.0281 (3)
Pb1—O1^iv	2.981 (4)	Ta1—O1^xiv	2.0281 (3)
Pb1—O1^v	2.746 (4)	Ta1—O1^ix	2.0281 (3)
Pb1—O1^vi	2.8655 (4)	Ta1—O1^x	2.0281 (3)
Pb1—O1^vii	2.8655 (4)	Ta1—O1^xi	2.0281 (3)
Pb1—O1^viii	2.8655 (4)	O1—Pb1	2.981 (4)
Pb1—O1^ix	2.8655 (4)	O1—Pb1^xv	2.746 (4)
Pb1—O1^x	2.8655 (4)	O1—Pb1^vi	2.8655 (4)
Pb1—O1^xi	2.8655 (4)	O1—Pb1^ix	2.8655 (4)
Sc1—O1^xii	2.0281 (3)	O1—Sc1^vi	2.0281 (3)
Sc1—O1^xiii	2.0281 (3)	O1—Sc1^xvi	2.0281 (3)
Sc1—O1^xiv	2.0281 (3)	O1—Ta1^vi	2.0281 (3)
Sc1—O1^ix	2.0281 (3)	O1—Ta1^xvi	2.0281 (3)
O1^xii—Sc1—O1^xiii	90.109 (10)	O1^xii—Ta1—O1^x	89.890 (10)
O1^xii—Sc1—O1^xiv	90.109 (10)	O1^xii—Ta1—O1^xi	89.891 (10)
O1^xii—Sc1—O1^ix	180.0	O1^xiii—Ta1—O1^xiv	90.109 (10)
O1^xii—Sc1—O1^x	89.890 (10)	O1^xiii—Ta1—O1^ix	89.891 (10)
O1^xii—Sc1—O1^xi	89.891 (10)	O1^xiii—Ta1—O1^x	179.9802
O1^xiii—Sc1—O1^xiv	90.109 (10)	O1^xiii—Ta1—O1^xi	89.891 (10)
O1^xiii—Sc1—O1^ix	89.891 (10)	O1^xiv—Ta1—O1^ix	89.891 (10)
O1^xiii—Sc1—O1^x	179.9802	O1^xiv—Ta1—O1^x	89.891 (10)
O1^xiii—Sc1—O1^xi	89.891 (10)	O1^xiv—Ta1—O1^xi	179.972
O1^xiv—Sc1—O1^ix	89.891 (10)	O1^ix—Ta1—O1^x	90.110 (10)
O1^xiv—Sc1—O1^x	89.891 (10)	O1^ix—Ta1—O1^xi	90.110 (10)
O1^xiv—Sc1—O1^xi	179.972	O1^x—Ta1—O1^xi	90.109 (10)
O1^ix—Sc1—O1^x	90.110 (10)	Sc1^xvii—O1—Sc1^xvi	173.4 (2)
O1^ix—Sc1—O1^xi	90.110 (10)	Sc1^xvii—O1—Ta1^xvii	0.0
O1^x—Sc1—O1^xi	90.109 (10)	Sc1^xvii—O1—Ta1^xvi	173.4 (2)
O1^xii—Ta1—O1^xiii	90.109 (10)	Sc1^xvi—O1—Ta1^xvii	173.4 (2)
O1^xii—Ta1—O1^xiv	90.109 (10)	Sc1^xvi—O1—Ta1^xvi	0.0
O1^xii—Ta1—O1^ix	180.0	Ta1^xvii—O1—Ta1^xvi	173.4 (2)

Symmetry codes: (i) x−1, y, z; (ii) −y, x−y−1, z; (iii) −y, x−y, z; (iv) y−x, −x, z; (v) y−x+1, −x+1, z; (vi) y−x+1/3, y−1/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) x−2/3, x−y−1/3, z+1/6; (ix) y−x+2/3, y+1/3, z−1/6; (x) −y−1/3, −x+1/3, z−1/6; (xi) x−1/3, x−y−2/3, z−1/6; (xii) x−2/3, y−1/3, z−1/3; (xiii) −y+1/3, x−y−1/3, z−1/3; (xiv) y−x+1/3, −x+2/3, z−1/3; (xv) x+1, y, z; (xvi) x+2/3, y+1/3, z+1/3; (xvii) y−x+1/3, y−1/3, z−11/6.

Lead Scandium Tantalate (PST_3.58GPa)

Crystal data

O3PbSc0.5Ta0.5	V = 395.84 (3) Å^3
Mr = 368.15	Z = 6
Trigonal, R3c	Neutron radiation
a = 5.7147 (5) Å	T = 298 K
c = 13.996 (2) Å

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.0	0.0	0.25	0.02767
Sc1	0.0	0.0	0.0	0.0057 (4)*	0.5
Ta1	0.0	0.0	0.0	0.0057 (4)*	0.5
O1	0.5280 (5)	0.0	0.25	0.02579

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pb1	0.0149 (17)	0.0149 (17)	0.053 (5)	0.0075 (8)	0.0	0.0
O1	0.029 (2)	0.032 (3)	0.018 (4)	0.0157 (15)	−0.0097 (9)	−0.0194 (18)

Geometric parameters (Å, º)

Pb1—O1^i	2.698 (3)	Sc1—O1^x	2.0267 (3)
Pb1—O1	3.017 (3)	Sc1—O1^xi	2.0267 (3)
Pb1—O1^ii	2.698 (3)	Ta1—O1^xii	2.0267 (3)
Pb1—O1^iii	3.017 (3)	Ta1—O1^xiii	2.0267 (3)
Pb1—O1^iv	3.017 (3)	Ta1—O1^xiv	2.0267 (3)
Pb1—O1^v	2.698 (3)	Ta1—O1^ix	2.0267 (3)
Pb1—O1^vi	2.8615 (4)	Ta1—O1^x	2.0267 (3)
Pb1—O1^vii	2.8615 (4)	Ta1—O1^xi	2.0267 (3)
Pb1—O1^viii	2.8615 (4)	O1—Pb1	3.017 (3)
Pb1—O1^ix	2.8615 (4)	O1—Pb1^xv	2.698 (3)
Pb1—O1^x	2.8615 (4)	O1—Pb1^vi	2.8615 (4)
Pb1—O1^xi	2.8615 (4)	O1—Pb1^ix	2.8615 (4)
Sc1—O1^xii	2.0267 (3)	O1—Sc1^vi	2.0267 (3)
Sc1—O1^xiii	2.0267 (3)	O1—Sc1^xvi	2.0267 (3)
Sc1—O1^xiv	2.0267 (3)	O1—Ta1^vi	2.0267 (3)
Sc1—O1^ix	2.0267 (3)	O1—Ta1^xvi	2.0267 (3)
O1^xii—Sc1—O1^xiii	90.184 (10)	O1^xii—Ta1—O1^x	89.816 (10)
O1^xii—Sc1—O1^xiv	90.184 (10)	O1^xii—Ta1—O1^xi	89.816 (10)
O1^xii—Sc1—O1^ix	180.0	O1^xiii—Ta1—O1^xiv	90.184 (10)
O1^xii—Sc1—O1^x	89.816 (10)	O1^xiii—Ta1—O1^ix	89.816 (10)
O1^xii—Sc1—O1^xi	89.816 (10)	O1^xiii—Ta1—O1^x	180.0
O1^xiii—Sc1—O1^xiv	90.184 (10)	O1^xiii—Ta1—O1^xi	89.816 (10)
O1^xiii—Sc1—O1^ix	89.816 (10)	O1^xiv—Ta1—O1^ix	89.816 (10)
O1^xiii—Sc1—O1^x	180.0	O1^xiv—Ta1—O1^x	89.816 (10)
O1^xiii—Sc1—O1^xi	89.816 (10)	O1^xiv—Ta1—O1^xi	180.0
O1^xiv—Sc1—O1^ix	89.816 (10)	O1^ix—Ta1—O1^x	90.184 (10)
O1^xiv—Sc1—O1^x	89.816 (10)	O1^ix—Ta1—O1^xi	90.184 (10)
O1^xiv—Sc1—O1^xi	180.0	O1^x—Ta1—O1^xi	90.184 (10)
O1^ix—Sc1—O1^x	90.184 (10)	Sc1^xvii—O1—Sc1^xvi	170.95 (17)
O1^ix—Sc1—O1^xi	90.184 (10)	Sc1^xvii—O1—Ta1^xvii	0.0
O1^x—Sc1—O1^xi	90.184 (10)	Sc1^xvii—O1—Ta1^xvi	170.95 (17)
O1^xii—Ta1—O1^xiii	90.184 (10)	Sc1^xvi—O1—Ta1^xvii	170.95 (17)
O1^xii—Ta1—O1^xiv	90.184 (10)	Sc1^xvi—O1—Ta1^xvi	0.0
O1^xii—Ta1—O1^ix	180.0	Ta1^xvii—O1—Ta1^xvi	170.95 (17)

Symmetry codes: (i) x−1, y, z; (ii) −y, x−y−1, z; (iii) −y, x−y, z; (iv) y−x, −x, z; (v) y−x+1, −x+1, z; (vi) y−x+1/3, y−1/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) x−2/3, x−y−1/3, z+1/6; (ix) y−x+2/3, y+1/3, z−1/6; (x) −y−1/3, −x+1/3, z−1/6; (xi) x−1/3, x−y−2/3, z−1/6; (xii) x−2/3, y−1/3, z−1/3; (xiii) −y+1/3, x−y−1/3, z−1/3; (xiv) y−x+1/3, −x+2/3, z−1/3; (xv) x+1, y, z; (xvi) x+2/3, y+1/3, z+1/3; (xvii) y−x+1/3, y−1/3, z−11/6.

Lead Scandium Tantalate (PST_5.10GPa)

Crystal data

O3PbSc0.5Ta0.5	V = 392.12 (3) Å^3
Mr = 368.15	Z = 6
Trigonal, R3c	Neutron radiation
a = 5.7002 (5) Å	T = 298 K
c = 13.935 (2) Å

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.0	0.0	0.25	0.02416
Sc1	0.0	0.0	0.0	0.0063 (4)*	0.5
Ta1	0.0	0.0	0.0	0.0063 (4)*	0.5
O1	0.5331 (4)	0.0	0.25	0.02234

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pb1	0.0109 (13)	0.0109 (13)	0.051 (4)	0.0054 (6)	0.0	0.0
O1	0.0220 (14)	0.023 (3)	0.022 (3)	0.0115 (17)	−0.0076 (8)	−0.0152 (17)

Geometric parameters (Å, º)

Pb1—O1^i	2.662 (2)	Sc1—O1^x	2.0228 (3)
Pb1—O1	3.039 (2)	Sc1—O1^xi	2.0228 (3)
Pb1—O1^ii	2.662 (2)	Ta1—O1^xii	2.0228 (3)
Pb1—O1^iii	3.039 (2)	Ta1—O1^xiii	2.0228 (3)
Pb1—O1^iv	3.039 (2)	Ta1—O1^xiv	2.0228 (3)
Pb1—O1^v	2.662 (2)	Ta1—O1^ix	2.0228 (3)
Pb1—O1^vi	2.8526 (3)	Ta1—O1^x	2.0228 (3)
Pb1—O1^vii	2.8526 (3)	Ta1—O1^xi	2.0228 (3)
Pb1—O1^viii	2.8526 (3)	O1—Pb1	3.039 (2)
Pb1—O1^ix	2.8526 (3)	O1—Pb1^xv	2.662 (2)
Pb1—O1^x	2.8526 (3)	O1—Pb1^vi	2.8526 (3)
Pb1—O1^xi	2.8526 (3)	O1—Pb1^ix	2.8526 (3)
Sc1—O1^xii	2.0228 (3)	O1—Sc1^vi	2.0228 (3)
Sc1—O1^xiii	2.0228 (3)	O1—Sc1^xvi	2.0228 (3)
Sc1—O1^xiv	2.0228 (3)	O1—Ta1^vi	2.0228 (3)
Sc1—O1^ix	2.0228 (3)	O1—Ta1^xvi	2.0228 (3)
O1^xii—Sc1—O1^xiii	90.323 (9)	O1^xii—Ta1—O1^x	89.677 (9)
O1^xii—Sc1—O1^xiv	90.323 (9)	O1^xii—Ta1—O1^xi	89.677 (9)
O1^xii—Sc1—O1^ix	179.9802	O1^xiii—Ta1—O1^xiv	90.323 (9)
O1^xii—Sc1—O1^x	89.677 (9)	O1^xiii—Ta1—O1^ix	89.677 (9)
O1^xii—Sc1—O1^xi	89.677 (9)	O1^xiii—Ta1—O1^x	179.9802
O1^xiii—Sc1—O1^xiv	90.323 (9)	O1^xiii—Ta1—O1^xi	89.677 (9)
O1^xiii—Sc1—O1^ix	89.677 (9)	O1^xiv—Ta1—O1^ix	89.677 (9)
O1^xiii—Sc1—O1^x	179.9802	O1^xiv—Ta1—O1^x	89.677 (9)
O1^xiii—Sc1—O1^xi	89.677 (9)	O1^xiv—Ta1—O1^xi	180.0
O1^xiv—Sc1—O1^ix	89.677 (9)	O1^ix—Ta1—O1^x	90.324 (9)
O1^xiv—Sc1—O1^x	89.677 (9)	O1^ix—Ta1—O1^xi	90.323 (9)
O1^xiv—Sc1—O1^xi	180.0	O1^x—Ta1—O1^xi	90.323 (9)
O1^ix—Sc1—O1^x	90.324 (9)	Sc1^xvii—O1—Sc1^xvi	169.30 (13)
O1^ix—Sc1—O1^xi	90.323 (9)	Sc1^xvii—O1—Ta1^xvii	0.0
O1^x—Sc1—O1^xi	90.323 (9)	Sc1^xvii—O1—Ta1^xvi	169.30 (13)
O1^xii—Ta1—O1^xiii	90.323 (9)	Sc1^xvi—O1—Ta1^xvii	169.30 (13)
O1^xii—Ta1—O1^xiv	90.323 (9)	Sc1^xvi—O1—Ta1^xvi	0.0
O1^xii—Ta1—O1^ix	179.9802	Ta1^xvii—O1—Ta1^xvi	169.30 (13)

Symmetry codes: (i) x−1, y, z; (ii) −y, x−y−1, z; (iii) −y, x−y, z; (iv) y−x, −x, z; (v) y−x+1, −x+1, z; (vi) y−x+1/3, y−1/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) x−2/3, x−y−1/3, z+1/6; (ix) y−x+2/3, y+1/3, z−1/6; (x) −y−1/3, −x+1/3, z−1/6; (xi) x−1/3, x−y−2/3, z−1/6; (xii) x−2/3, y−1/3, z−1/3; (xiii) −y+1/3, x−y−1/3, z−1/3; (xiv) y−x+1/3, −x+2/3, z−1/3; (xv) x+1, y, z; (xvi) x+2/3, y+1/3, z+1/3; (xvii) y−x+1/3, y−1/3, z−11/6.

Lead Scandium Tantalate (PST_5.48GPa)

Crystal data

O3PbSc0.5Ta0.5	V = 391.13 (6) Å^3
Mr = 368.15	Z = 6
Trigonal, R3c	Neutron radiation
a = 5.7001 (6) Å	T = 298 K
c = 13.901 (2) Å

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.0	0.0	0.25	0.02211
Sc1	0.0	0.0	0.0	0.0056 (5)*	0.5
Ta1	0.0	0.0	0.0	0.0056 (5)*	0.5
O1	0.5346 (6)	0.0	0.25	0.02178

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pb1	0.0142 (17)	0.0142 (17)	0.038 (4)	0.0071 (8)	0.0	0.0
O1	0.0180 (15)	0.012 (3)	0.034 (4)	0.0057 (15)	−0.0039 (10)	−0.008 (2)

Geometric parameters (Å, º)

Pb1—O1^i	2.653 (3)	Sc1—O1^ix	2.0219 (4)
Pb1—O1^ii	2.653 (3)	Ta1—O1^x	2.0219 (4)
Pb1—O1^iii	2.653 (3)	Ta1—O1^xi	2.0219 (4)
Pb1—O1^iv	2.8485 (4)	Ta1—O1^xii	2.0219 (4)
Pb1—O1^v	2.8485 (4)	Ta1—O1^vii	2.0219 (4)
Pb1—O1^vi	2.8485 (4)	Ta1—O1^viii	2.0219 (4)
Pb1—O1^vii	2.8485 (4)	Ta1—O1^ix	2.0219 (4)
Pb1—O1^viii	2.8485 (4)	O1—Pb1^xiii	2.653 (3)
Pb1—O1^ix	2.8485 (4)	O1—Pb1^iv	2.8485 (4)
Sc1—O1^x	2.0219 (4)	O1—Pb1^vii	2.8485 (4)
Sc1—O1^xi	2.0219 (4)	O1—Sc1^iv	2.0219 (4)
Sc1—O1^xii	2.0219 (4)	O1—Sc1^xiv	2.0219 (4)
Sc1—O1^vii	2.0219 (4)	O1—Ta1^iv	2.0219 (4)
Sc1—O1^viii	2.0219 (4)	O1—Ta1^xiv	2.0219 (4)
O1^x—Sc1—O1^xi	90.439 (11)	O1^x—Ta1—O1^viii	89.561 (11)
O1^x—Sc1—O1^xii	90.439 (11)	O1^x—Ta1—O1^ix	89.561 (11)
O1^x—Sc1—O1^vii	180.0	O1^xi—Ta1—O1^xii	90.439 (11)
O1^x—Sc1—O1^viii	89.561 (11)	O1^xi—Ta1—O1^vii	89.561 (11)
O1^x—Sc1—O1^ix	89.561 (11)	O1^xi—Ta1—O1^viii	180.0
O1^xi—Sc1—O1^xii	90.439 (11)	O1^xi—Ta1—O1^ix	89.561 (11)
O1^xi—Sc1—O1^vii	89.561 (11)	O1^xii—Ta1—O1^vii	89.561 (11)
O1^xi—Sc1—O1^viii	180.0	O1^xii—Ta1—O1^viii	89.561 (11)
O1^xi—Sc1—O1^ix	89.561 (11)	O1^xii—Ta1—O1^ix	180.0
O1^xii—Sc1—O1^vii	89.561 (11)	O1^vii—Ta1—O1^viii	90.439 (11)
O1^xii—Sc1—O1^viii	89.561 (11)	O1^vii—Ta1—O1^ix	90.439 (11)
O1^xii—Sc1—O1^ix	180.0	O1^viii—Ta1—O1^ix	90.439 (11)
O1^vii—Sc1—O1^viii	90.439 (11)	Sc1^xv—O1—Sc1^xiv	168.82 (18)
O1^vii—Sc1—O1^ix	90.439 (11)	Sc1^xv—O1—Ta1^xv	0.0
O1^viii—Sc1—O1^ix	90.439 (11)	Sc1^xv—O1—Ta1^xiv	168.82 (18)
O1^x—Ta1—O1^xi	90.439 (11)	Sc1^xiv—O1—Ta1^xv	168.82 (18)
O1^x—Ta1—O1^xii	90.439 (11)	Sc1^xiv—O1—Ta1^xiv	0.0
O1^x—Ta1—O1^vii	180.0	Ta1^xv—O1—Ta1^xiv	168.82 (18)

Symmetry codes: (i) x−1, y, z; (ii) −y, x−y−1, z; (iii) y−x+1, −x+1, z; (iv) y−x+1/3, y−1/3, z+1/6; (v) −y+1/3, −x+2/3, z+1/6; (vi) x−2/3, x−y−1/3, z+1/6; (vii) y−x+2/3, y+1/3, z−1/6; (viii) −y−1/3, −x+1/3, z−1/6; (ix) x−1/3, x−y−2/3, z−1/6; (x) x−2/3, y−1/3, z−1/3; (xi) −y+1/3, x−y−1/3, z−1/3; (xii) y−x+1/3, −x+2/3, z−1/3; (xiii) x+1, y, z; (xiv) x+2/3, y+1/3, z+1/3; (xv) y−x+1/3, y−1/3, z−11/6.

Lead Scandium Tantalate (PST_7.35GPa)

Crystal data

O3PbSc0.5Ta0.5	V = 387.18 (4) Å^3
Mr = 368.15	Z = 6
Trigonal, R3c	Neutron radiation
a = 5.6828 (3) Å	T = 298 K
c = 13.8439 (12) Å

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.0	0.0	0.25	0.01987
Sc1	0.0	0.0	0.0	0.0053 (3)*	0.5
Ta1	0.0	0.0	0.0	0.0053 (3)*	0.5
O1	0.5379 (3)	0.0	0.25	0.01982

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pb1	0.0148 (9)	0.0148 (9)	0.030 (2)	0.0074 (5)	0.0	0.0
O1	0.0180 (7)	0.0142 (17)	0.0261 (16)	0.0071 (8)	−0.0047 (5)	−0.0093 (10)

Geometric parameters (Å, º)

Pb1—O1^i	2.6260 (17)	Sc1—O1^ix	2.0170 (2)
Pb1—O1^ii	2.6260 (17)	Ta1—O1^x	2.0170 (2)
Pb1—O1^iii	2.6260 (17)	Ta1—O1^xi	2.0170 (2)
Pb1—O1^iv	2.8392 (2)	Ta1—O1^xii	2.0170 (2)
Pb1—O1^v	2.8392 (2)	Ta1—O1^vii	2.0170 (2)
Pb1—O1^vi	2.8392 (2)	Ta1—O1^viii	2.0170 (2)
Pb1—O1^vii	2.8392 (2)	Ta1—O1^ix	2.0170 (2)
Pb1—O1^viii	2.8392 (2)	O1—Pb1^xiii	2.6260 (17)
Pb1—O1^ix	2.8392 (2)	O1—Pb1^iv	2.8392 (2)
Sc1—O1^x	2.0170 (2)	O1—Pb1^vii	2.8392 (2)
Sc1—O1^xi	2.0170 (2)	O1—Sc1^iv	2.0170 (2)
Sc1—O1^xii	2.0170 (2)	O1—Sc1^xiv	2.0170 (2)
Sc1—O1^vii	2.0170 (2)	O1—Ta1^iv	2.0170 (2)
Sc1—O1^viii	2.0170 (2)	O1—Ta1^xiv	2.0170 (2)
O1^i—Pb1—O1^ii	120.0	O1^x—Ta1—O1^ix	89.467 (6)
O1^i—Pb1—O1^iii	120.0	O1^xi—Ta1—O1^xii	90.533 (6)
O1^ii—Pb1—O1^iii	120.0	O1^xi—Ta1—O1^vii	89.467 (6)
O1^x—Sc1—O1^xi	90.533 (6)	O1^xi—Ta1—O1^viii	179.9604
O1^x—Sc1—O1^xii	90.533 (6)	O1^xi—Ta1—O1^ix	89.467 (6)
O1^x—Sc1—O1^vii	180.0	O1^xii—Ta1—O1^vii	89.467 (6)
O1^x—Sc1—O1^viii	89.467 (6)	O1^xii—Ta1—O1^viii	89.467 (6)
O1^x—Sc1—O1^ix	89.467 (6)	O1^xii—Ta1—O1^ix	179.9802
O1^xi—Sc1—O1^xii	90.533 (6)	O1^vii—Ta1—O1^viii	90.533 (6)
O1^xi—Sc1—O1^vii	89.467 (6)	O1^vii—Ta1—O1^ix	90.533 (6)
O1^xi—Sc1—O1^viii	179.9604	O1^viii—Ta1—O1^ix	90.533 (6)
O1^xi—Sc1—O1^ix	89.467 (6)	Pb1^xiii—O1—Sc1^xv	96.13 (5)
O1^xii—Sc1—O1^vii	89.467 (6)	Pb1^xiii—O1—Sc1^xiv	96.13 (5)
O1^xii—Sc1—O1^viii	89.467 (6)	Pb1^xiii—O1—Ta1^xv	96.13 (5)
O1^xii—Sc1—O1^ix	179.9802	Pb1^xiii—O1—Ta1^xiv	96.13 (5)
O1^vii—Sc1—O1^viii	90.533 (6)	Sc1^xv—O1—Sc1^xiv	167.74 (9)
O1^vii—Sc1—O1^ix	90.533 (6)	Sc1^xv—O1—Ta1^xv	0.0
O1^viii—Sc1—O1^ix	90.533 (6)	Sc1^xv—O1—Ta1^xiv	167.74 (9)
O1^x—Ta1—O1^xi	90.533 (6)	Sc1^xiv—O1—Ta1^xv	167.74 (9)
O1^x—Ta1—O1^xii	90.533 (6)	Sc1^xiv—O1—Ta1^xiv	0.0
O1^x—Ta1—O1^vii	180.0	Ta1^xv—O1—Ta1^xiv	167.74 (9)
O1^x—Ta1—O1^viii	89.467 (6)

Symmetry codes: (i) x−1, y, z; (ii) −y, x−y−1, z; (iii) y−x+1, −x+1, z; (iv) y−x+1/3, y−1/3, z+1/6; (v) −y+1/3, −x+2/3, z+1/6; (vi) x−2/3, x−y−1/3, z+1/6; (vii) y−x+2/3, y+1/3, z−1/6; (viii) −y−1/3, −x+1/3, z−1/6; (ix) x−1/3, x−y−2/3, z−1/6; (x) x−2/3, y−1/3, z−1/3; (xi) −y+1/3, x−y−1/3, z−1/3; (xii) y−x+1/3, −x+2/3, z−1/3; (xiii) x+1, y, z; (xiv) x+2/3, y+1/3, z+1/3; (xv) y−x+1/3, y−1/3, z−11/6.

Ba-doped Lead Scandium Tantalate (PST-Ba_0.00GPa)

Crystal data

Ba0.23O3Pb0.77Sc0.5Ta0.5	V = 68.10 (1) Å^3
Mr = 352.08	Z = 1
Cubic, Pm3m	Neutron radiation
a = 4.08373 (9) Å	T = 298 K

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.5	0.5	0.5	0.0494 (9)*	0.77
Sc1	0.0	0.0	0.0	0.0070 (5)*	0.5
Ta1	0.0	0.0	0.0	0.0070 (5)*	0.5
O1	0.0	0.0	0.5	0.0194
Ba1	0.5	0.5	0.5	0.0494 (9)*	0.23

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0241 (8)	0.0241 (8)	0.0100 (12)	0.0	0.0	0.0

Geometric parameters (Å, º)

Pb1—O1	2.8876 (1)	O1—Pb1^xv	2.8876 (1)
Pb1—O1^i	2.8876 (1)	O1—Pb1^xvi	2.8876 (1)
Pb1—O1^ii	2.8876 (1)	O1—Pb1^xvii	2.8876 (1)
Pb1—O1^iii	2.8876 (1)	O1—Pb1	2.8876 (1)
Pb1—O1^iv	2.8876 (1)	O1—Sc1	2.0419 (1)
Pb1—O1^v	2.8876 (1)	O1—Sc1^xviii	2.0419 (1)
Pb1—O1^vi	2.8876 (1)	O1—Ta1	2.0419 (1)
Pb1—O1^vii	2.8876 (1)	O1—Ta1^xviii	2.0419 (1)
Pb1—O1^viii	2.8876 (1)	O1—Ba1^xv	2.8876 (1)
Pb1—O1^ix	2.8876 (1)	O1—Ba1^xvi	2.8876 (1)
Pb1—O1^x	2.8876 (1)	O1—Ba1^xvii	2.8876 (1)
Pb1—O1^xi	2.8876 (1)	O1—Ba1	2.8876 (1)
Sc1—O1^xii	2.0419 (1)	Ba1—O1	2.8876 (1)
Sc1—O1	2.0419 (1)	Ba1—O1^i	2.8876 (1)
Sc1—O1^xiii	2.0419 (1)	Ba1—O1^ii	2.8876 (1)
Sc1—O1^iv	2.0419 (1)	Ba1—O1^iii	2.8876 (1)
Sc1—O1^xiv	2.0419 (1)	Ba1—O1^iv	2.8876 (1)
Sc1—O1^viii	2.0419 (1)	Ba1—O1^v	2.8876 (1)
Ta1—O1^xii	2.0419 (1)	Ba1—O1^vi	2.8876 (1)
Ta1—O1	2.0419 (1)	Ba1—O1^vii	2.8876 (1)
Ta1—O1^xiii	2.0419 (1)	Ba1—O1^viii	2.8876 (1)
Ta1—O1^iv	2.0419 (1)	Ba1—O1^ix	2.8876 (1)
Ta1—O1^xiv	2.0419 (1)	Ba1—O1^x	2.8876 (1)
Ta1—O1^viii	2.0419 (1)	Ba1—O1^xi	2.8876 (1)
O1^xii—Sc1—O1	180.0	Ta1—O1—Ba1	90.0
O1^xii—Sc1—O1^xiii	90.0	Ta1^xviii—O1—Ba1^xv	90.0
O1^xii—Sc1—O1^iv	90.0	Ta1^xviii—O1—Ba1^xvi	90.0
O1^xii—Sc1—O1^xiv	90.0	Ta1^xviii—O1—Ba1^xvii	90.0
O1^xii—Sc1—O1^viii	90.0	Ta1^xviii—O1—Ba1	90.0
O1—Sc1—O1^xiii	90.0	Ba1^xv—O1—Ba1^xvi	90.0
O1—Sc1—O1^iv	90.0	Ba1^xv—O1—Ba1^xvii	90.0
O1—Sc1—O1^xiv	90.0	Ba1^xv—O1—Ba1	180.0
O1—Sc1—O1^viii	90.0	Ba1^xvi—O1—Ba1^xvii	180.0
O1^xiii—Sc1—O1^iv	180.0	Ba1^xvi—O1—Ba1	90.0
O1^xiii—Sc1—O1^xiv	90.0	Ba1^xvii—O1—Ba1	90.0
O1^xiii—Sc1—O1^viii	90.0	O1—Ba1—O1^i	90.0
O1^iv—Sc1—O1^xiv	90.0	O1—Ba1—O1^ii	90.0
O1^iv—Sc1—O1^viii	90.0	O1—Ba1—O1^iii	180.0
O1^xiv—Sc1—O1^viii	180.0	O1—Ba1—O1^iv	60.0000 (5)
O1^xii—Ta1—O1	180.0	O1—Ba1—O1^v	60.0000 (5)
O1^xii—Ta1—O1^xiii	90.0	O1—Ba1—O1^vi	120.0000 (5)
O1^xii—Ta1—O1^iv	90.0	O1—Ba1—O1^vii	120.0000 (5)
O1^xii—Ta1—O1^xiv	90.0	O1—Ba1—O1^viii	60.0000 (5)
O1^xii—Ta1—O1^viii	90.0	O1^i—Ba1—O1^ii	180.0
O1—Ta1—O1^xiii	90.0	O1^i—Ba1—O1^iii	90.0
O1—Ta1—O1^iv	90.0	O1^i—Ba1—O1^iv	120.0000 (5)
O1—Ta1—O1^xiv	90.0	O1^i—Ba1—O1^v	120.0000 (5)
O1—Ta1—O1^viii	90.0	O1^i—Ba1—O1^vi	60.0000 (5)
O1^xiii—Ta1—O1^iv	180.0	O1^i—Ba1—O1^vii	60.0000 (5)
O1^xiii—Ta1—O1^xiv	90.0	O1^i—Ba1—O1^viii	60.0000 (5)
O1^xiii—Ta1—O1^viii	90.0	O1^ii—Ba1—O1^iii	90.0
O1^iv—Ta1—O1^xiv	90.0	O1^ii—Ba1—O1^iv	60.0000 (5)
O1^iv—Ta1—O1^viii	90.0	O1^ii—Ba1—O1^v	60.0000 (5)
O1^xiv—Ta1—O1^viii	180.0	O1^ii—Ba1—O1^vi	120.0000 (5)
Sc1—O1—Sc1^xviii	180.0	O1^ii—Ba1—O1^vii	120.0000 (5)
Sc1—O1—Ta1	0.0	O1^ii—Ba1—O1^viii	120.0000 (5)
Sc1—O1—Ta1^xviii	180.0	O1^iii—Ba1—O1^iv	120.0000 (5)
Sc1—O1—Ba1^xv	90.0	O1^iii—Ba1—O1^v	120.0000 (5)
Sc1—O1—Ba1^xvi	90.0	O1^iii—Ba1—O1^vi	60.0000 (5)
Sc1—O1—Ba1^xvii	90.0	O1^iii—Ba1—O1^vii	60.0000 (5)
Sc1—O1—Ba1	90.0	O1^iii—Ba1—O1^viii	120.0000 (5)
Sc1^xviii—O1—Ta1	180.0	O1^iv—Ba1—O1^v	90.0000 (17)
Sc1^xviii—O1—Ta1^xviii	0.0	O1^iv—Ba1—O1^vi	90.0000 (17)
Sc1^xviii—O1—Ba1^xv	90.0	O1^iv—Ba1—O1^vii	180.0
Sc1^xviii—O1—Ba1^xvi	90.0	O1^iv—Ba1—O1^viii	60.0000 (10)
Sc1^xviii—O1—Ba1^xvii	90.0	O1^v—Ba1—O1^vi	180.0
Sc1^xviii—O1—Ba1	90.0	O1^v—Ba1—O1^vii	90.0000 (17)
Ta1—O1—Ta1^xviii	180.0	O1^v—Ba1—O1^viii	120.0000 (10)
Ta1—O1—Ba1^xv	90.0	O1^vi—Ba1—O1^vii	90.0000 (17)
Ta1—O1—Ba1^xvi	90.0	O1^vi—Ba1—O1^viii	60.0000 (10)
Ta1—O1—Ba1^xvii	90.0	O1^vii—Ba1—O1^viii	120.0000 (10)

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

Ba-doped Lead Scandium Tantalate (PST-Ba_0.17GPa)

Crystal data

Ba0.23O3Pb0.77Sc0.5Ta0.5	V = 67.98 (1) Å^3
Mr = 352.08	Z = 1
Cubic, Pm3m	Neutron radiation
a = 4.08121 (10) Å	T = 298 K

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.5	0.5	0.5	0.0458 (10)*	0.77
Sc1	0.0	0.0	0.0	0.0062 (6)*	0.5
Ta1	0.0	0.0	0.0	0.0062 (6)*	0.5
O1	0.0	0.0	0.5	0.01779
Ba1	0.5	0.5	0.5	0.0458 (10)*	0.23

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0237 (10)	0.0237 (10)	0.0060 (13)	0.0	0.0	0.0

Geometric parameters (Å, º)

Pb1—O1	2.8859 (1)	O1—Pb1^xv	2.8859 (1)
Pb1—O1^i	2.8859 (1)	O1—Pb1^xvi	2.8859 (1)
Pb1—O1^ii	2.8859 (1)	O1—Pb1^xvii	2.8859 (1)
Pb1—O1^iii	2.8859 (1)	O1—Pb1	2.8859 (1)
Pb1—O1^iv	2.8859 (1)	O1—Sc1	2.0406 (1)
Pb1—O1^v	2.8859 (1)	O1—Sc1^xviii	2.0406 (1)
Pb1—O1^vi	2.8859 (1)	O1—Ta1	2.0406 (1)
Pb1—O1^vii	2.8859 (1)	O1—Ta1^xviii	2.0406 (1)
Pb1—O1^viii	2.8859 (1)	O1—Ba1^xv	2.8859 (1)
Pb1—O1^ix	2.8859 (1)	O1—Ba1^xvi	2.8859 (1)
Pb1—O1^x	2.8859 (1)	O1—Ba1^xvii	2.8859 (1)
Pb1—O1^xi	2.8859 (1)	O1—Ba1	2.8859 (1)
Sc1—O1^xii	2.0406 (1)	Ba1—O1	2.8859 (1)
Sc1—O1	2.0406 (1)	Ba1—O1^i	2.8859 (1)
Sc1—O1^xiii	2.0406 (1)	Ba1—O1^ii	2.8859 (1)
Sc1—O1^iv	2.0406 (1)	Ba1—O1^iii	2.8859 (1)
Sc1—O1^xiv	2.0406 (1)	Ba1—O1^iv	2.8859 (1)
Sc1—O1^viii	2.0406 (1)	Ba1—O1^v	2.8859 (1)
Ta1—O1^xii	2.0406 (1)	Ba1—O1^vi	2.8859 (1)
Ta1—O1	2.0406 (1)	Ba1—O1^vii	2.8859 (1)
Ta1—O1^xiii	2.0406 (1)	Ba1—O1^viii	2.8859 (1)
Ta1—O1^iv	2.0406 (1)	Ba1—O1^ix	2.8859 (1)
Ta1—O1^xiv	2.0406 (1)	Ba1—O1^x	2.8859 (1)
Ta1—O1^viii	2.0406 (1)	Ba1—O1^xi	2.8859 (1)
O1^xii—Sc1—O1	180.0	Ta1—O1—Ba1	90.0
O1^xii—Sc1—O1^xiii	90.0	Ta1^xviii—O1—Ba1^xv	90.0
O1^xii—Sc1—O1^iv	90.0	Ta1^xviii—O1—Ba1^xvi	90.0
O1^xii—Sc1—O1^xiv	90.0	Ta1^xviii—O1—Ba1^xvii	90.0
O1^xii—Sc1—O1^viii	90.0	Ta1^xviii—O1—Ba1	90.0
O1—Sc1—O1^xiii	90.0	Ba1^xv—O1—Ba1^xvi	90.0
O1—Sc1—O1^iv	90.0	Ba1^xv—O1—Ba1^xvii	90.0
O1—Sc1—O1^xiv	90.0	Ba1^xv—O1—Ba1	180.0
O1—Sc1—O1^viii	90.0	Ba1^xvi—O1—Ba1^xvii	180.0
O1^xiii—Sc1—O1^iv	180.0	Ba1^xvi—O1—Ba1	90.0
O1^xiii—Sc1—O1^xiv	90.0	Ba1^xvii—O1—Ba1	90.0
O1^xiii—Sc1—O1^viii	90.0	O1—Ba1—O1^i	90.0
O1^iv—Sc1—O1^xiv	90.0	O1—Ba1—O1^ii	90.0
O1^iv—Sc1—O1^viii	90.0	O1—Ba1—O1^iii	180.0
O1^xiv—Sc1—O1^viii	180.0	O1—Ba1—O1^iv	60.0000 (6)
O1^xii—Ta1—O1	180.0	O1—Ba1—O1^v	60.0000 (6)
O1^xii—Ta1—O1^xiii	90.0	O1—Ba1—O1^vi	120.0000 (6)
O1^xii—Ta1—O1^iv	90.0	O1—Ba1—O1^vii	120.0000 (6)
O1^xii—Ta1—O1^xiv	90.0	O1—Ba1—O1^viii	60.0000 (6)
O1^xii—Ta1—O1^viii	90.0	O1^i—Ba1—O1^ii	180.0
O1—Ta1—O1^xiii	90.0	O1^i—Ba1—O1^iii	90.0
O1—Ta1—O1^iv	90.0	O1^i—Ba1—O1^iv	120.0000 (6)
O1—Ta1—O1^xiv	90.0	O1^i—Ba1—O1^v	120.0000 (6)
O1—Ta1—O1^viii	90.0	O1^i—Ba1—O1^vi	60.0000 (6)
O1^xiii—Ta1—O1^iv	180.0	O1^i—Ba1—O1^vii	60.0000 (6)
O1^xiii—Ta1—O1^xiv	90.0	O1^i—Ba1—O1^viii	60.0000 (6)
O1^xiii—Ta1—O1^viii	90.0	O1^ii—Ba1—O1^iii	90.0
O1^iv—Ta1—O1^xiv	90.0	O1^ii—Ba1—O1^iv	60.0000 (6)
O1^iv—Ta1—O1^viii	90.0	O1^ii—Ba1—O1^v	60.0000 (6)
O1^xiv—Ta1—O1^viii	180.0	O1^ii—Ba1—O1^vi	120.0000 (6)
Sc1—O1—Sc1^xviii	180.0	O1^ii—Ba1—O1^vii	120.0000 (6)
Sc1—O1—Ta1	0.0	O1^ii—Ba1—O1^viii	120.0000 (6)
Sc1—O1—Ta1^xviii	180.0	O1^iii—Ba1—O1^iv	120.0000 (6)
Sc1—O1—Ba1^xv	90.0	O1^iii—Ba1—O1^v	120.0000 (6)
Sc1—O1—Ba1^xvi	90.0	O1^iii—Ba1—O1^vi	60.0000 (6)
Sc1—O1—Ba1^xvii	90.0	O1^iii—Ba1—O1^vii	60.0000 (6)
Sc1—O1—Ba1	90.0	O1^iii—Ba1—O1^viii	120.0000 (6)
Sc1^xviii—O1—Ta1	180.0	O1^iv—Ba1—O1^v	90.000 (2)
Sc1^xviii—O1—Ta1^xviii	0.0	O1^iv—Ba1—O1^vi	90.000 (2)
Sc1^xviii—O1—Ba1^xv	90.0	O1^iv—Ba1—O1^vii	180.0
Sc1^xviii—O1—Ba1^xvi	90.0	O1^iv—Ba1—O1^viii	60.0000 (12)
Sc1^xviii—O1—Ba1^xvii	90.0	O1^v—Ba1—O1^vi	180.0
Sc1^xviii—O1—Ba1	90.0	O1^v—Ba1—O1^vii	90.000 (2)
Ta1—O1—Ta1^xviii	180.0	O1^v—Ba1—O1^viii	120.0000 (12)
Ta1—O1—Ba1^xv	90.0	O1^vi—Ba1—O1^vii	90.000 (2)
Ta1—O1—Ba1^xvi	90.0	O1^vi—Ba1—O1^viii	60.0000 (12)
Ta1—O1—Ba1^xvii	90.0	O1^vii—Ba1—O1^viii	120.0000 (12)

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

Ba-doped Lead Scandium Tantalate (PST-Ba_0.59GPa)

Crystal data

Ba0.23O3Pb0.77Sc0.5Ta0.5	V = 67.73 (1) Å^3
Mr = 352.08	Z = 1
Cubic, Pm3m	Neutron radiation
a = 4.07621 (11) Å	T = 298 K

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.5	0.5	0.5	0.0440 (11)*	0.77
Sc1	0.0	0.0	0.0	0.0067 (7)*	0.5
Ta1	0.0	0.0	0.0	0.0067 (7)*	0.5
O1	0.0	0.0	0.5	0.0203
Ba1	0.5	0.5	0.5	0.0440 (11)*	0.23

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0252 (11)	0.0252 (11)	0.0106 (15)	0.0	0.0	0.0

Geometric parameters (Å, º)

Pb1—O1	2.8823 (1)	O1—Pb1^xv	2.8823 (1)
Pb1—O1^i	2.8823 (1)	O1—Pb1^xvi	2.8823 (1)
Pb1—O1^ii	2.8823 (1)	O1—Pb1^xvii	2.8823 (1)
Pb1—O1^iii	2.8823 (1)	O1—Pb1	2.8823 (1)
Pb1—O1^iv	2.8823 (1)	O1—Sc1	2.0381 (1)
Pb1—O1^v	2.8823 (1)	O1—Sc1^xviii	2.0381 (1)
Pb1—O1^vi	2.8823 (1)	O1—Ta1	2.0381 (1)
Pb1—O1^vii	2.8823 (1)	O1—Ta1^xviii	2.0381 (1)
Pb1—O1^viii	2.8823 (1)	O1—Ba1^xv	2.8823 (1)
Pb1—O1^ix	2.8823 (1)	O1—Ba1^xvi	2.8823 (1)
Pb1—O1^x	2.8823 (1)	O1—Ba1^xvii	2.8823 (1)
Pb1—O1^xi	2.8823 (1)	O1—Ba1	2.8823 (1)
Sc1—O1^xii	2.0381 (1)	Ba1—O1	2.8823 (1)
Sc1—O1	2.0381 (1)	Ba1—O1^i	2.8823 (1)
Sc1—O1^xiii	2.0381 (1)	Ba1—O1^ii	2.8823 (1)
Sc1—O1^iv	2.0381 (1)	Ba1—O1^iii	2.8823 (1)
Sc1—O1^xiv	2.0381 (1)	Ba1—O1^iv	2.8823 (1)
Sc1—O1^viii	2.0381 (1)	Ba1—O1^v	2.8823 (1)
Ta1—O1^xii	2.0381 (1)	Ba1—O1^vi	2.8823 (1)
Ta1—O1	2.0381 (1)	Ba1—O1^vii	2.8823 (1)
Ta1—O1^xiii	2.0381 (1)	Ba1—O1^viii	2.8823 (1)
Ta1—O1^iv	2.0381 (1)	Ba1—O1^ix	2.8823 (1)
Ta1—O1^xiv	2.0381 (1)	Ba1—O1^x	2.8823 (1)
Ta1—O1^viii	2.0381 (1)	Ba1—O1^xi	2.8823 (1)
O1^xii—Sc1—O1	180.0	Ta1—O1—Ba1	90.0
O1^xii—Sc1—O1^xiii	90.0	Ta1^xviii—O1—Ba1^xv	90.0
O1^xii—Sc1—O1^iv	90.0	Ta1^xviii—O1—Ba1^xvi	90.0
O1^xii—Sc1—O1^xiv	90.0	Ta1^xviii—O1—Ba1^xvii	90.0
O1^xii—Sc1—O1^viii	90.0	Ta1^xviii—O1—Ba1	90.0
O1—Sc1—O1^xiii	90.0	Ba1^xv—O1—Ba1^xvi	90.0
O1—Sc1—O1^iv	90.0	Ba1^xv—O1—Ba1^xvii	90.0
O1—Sc1—O1^xiv	90.0	Ba1^xv—O1—Ba1	180.0
O1—Sc1—O1^viii	90.0	Ba1^xvi—O1—Ba1^xvii	180.0
O1^xiii—Sc1—O1^iv	180.0	Ba1^xvi—O1—Ba1	90.0
O1^xiii—Sc1—O1^xiv	90.0	Ba1^xvii—O1—Ba1	90.0
O1^xiii—Sc1—O1^viii	90.0	O1—Ba1—O1^i	90.0
O1^iv—Sc1—O1^xiv	90.0	O1—Ba1—O1^ii	90.0
O1^iv—Sc1—O1^viii	90.0	O1—Ba1—O1^iii	180.0
O1^xiv—Sc1—O1^viii	180.0	O1—Ba1—O1^iv	60.0000 (6)
O1^xii—Ta1—O1	180.0	O1—Ba1—O1^v	60.0000 (6)
O1^xii—Ta1—O1^xiii	90.0	O1—Ba1—O1^vi	120.0000 (6)
O1^xii—Ta1—O1^iv	90.0	O1—Ba1—O1^vii	120.0000 (6)
O1^xii—Ta1—O1^xiv	90.0	O1—Ba1—O1^viii	60.0000 (6)
O1^xii—Ta1—O1^viii	90.0	O1^i—Ba1—O1^ii	180.0
O1—Ta1—O1^xiii	90.0	O1^i—Ba1—O1^iii	90.0
O1—Ta1—O1^iv	90.0	O1^i—Ba1—O1^iv	120.0000 (6)
O1—Ta1—O1^xiv	90.0	O1^i—Ba1—O1^v	120.0000 (6)
O1—Ta1—O1^viii	90.0	O1^i—Ba1—O1^vi	60.0000 (6)
O1^xiii—Ta1—O1^iv	180.0	O1^i—Ba1—O1^vii	60.0000 (6)
O1^xiii—Ta1—O1^xiv	90.0	O1^i—Ba1—O1^viii	60.0000 (6)
O1^xiii—Ta1—O1^viii	90.0	O1^ii—Ba1—O1^iii	90.0
O1^iv—Ta1—O1^xiv	90.0	O1^ii—Ba1—O1^iv	60.0000 (6)
O1^iv—Ta1—O1^viii	90.0	O1^ii—Ba1—O1^v	60.0000 (6)
O1^xiv—Ta1—O1^viii	180.0	O1^ii—Ba1—O1^vi	120.0000 (6)
Sc1—O1—Sc1^xviii	180.0	O1^ii—Ba1—O1^vii	120.0000 (6)
Sc1—O1—Ta1	0.0	O1^ii—Ba1—O1^viii	120.0000 (6)
Sc1—O1—Ta1^xviii	180.0	O1^iii—Ba1—O1^iv	120.0000 (6)
Sc1—O1—Ba1^xv	90.0	O1^iii—Ba1—O1^v	120.0000 (6)
Sc1—O1—Ba1^xvi	90.0	O1^iii—Ba1—O1^vi	60.0000 (6)
Sc1—O1—Ba1^xvii	90.0	O1^iii—Ba1—O1^vii	60.0000 (6)
Sc1—O1—Ba1	90.0	O1^iii—Ba1—O1^viii	120.0000 (6)
Sc1^xviii—O1—Ta1	180.0	O1^iv—Ba1—O1^v	90.000 (2)
Sc1^xviii—O1—Ta1^xviii	0.0	O1^iv—Ba1—O1^vi	90.000 (2)
Sc1^xviii—O1—Ba1^xv	90.0	O1^iv—Ba1—O1^vii	180.0
Sc1^xviii—O1—Ba1^xvi	90.0	O1^iv—Ba1—O1^viii	60.0000 (12)
Sc1^xviii—O1—Ba1^xvii	90.0	O1^v—Ba1—O1^vi	180.0
Sc1^xviii—O1—Ba1	90.0	O1^v—Ba1—O1^vii	90.000 (2)
Ta1—O1—Ta1^xviii	180.0	O1^v—Ba1—O1^viii	120.0000 (12)
Ta1—O1—Ba1^xv	90.0	O1^vi—Ba1—O1^vii	90.000 (2)
Ta1—O1—Ba1^xvi	90.0	O1^vi—Ba1—O1^viii	60.0000 (12)
Ta1—O1—Ba1^xvii	90.0	O1^vii—Ba1—O1^viii	120.0000 (12)

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

Ba-doped Lead Scandium Tantalate (PST-Ba_0.98GPa)

Crystal data

Ba0.23O3Pb0.77Sc0.5Ta0.5	V = 67.50 (1) Å^3
Mr = 352.08	Z = 1
Cubic, Pm3m	Neutron radiation
a = 4.07168 (5) Å	T = 298 K

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.5	0.5	0.5	0.0430 (8)*	0.77
Sc1	0.0	0.0	0.0	0.0062 (3)*	0.5
Ta1	0.0	0.0	0.0	0.0062 (3)*	0.5
O1	0.0	0.0	0.5	0.0191
Ba1	0.5	0.5	0.5	0.0430 (8)*	0.23

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0246 (5)	0.0246 (5)	0.0082 (7)	0.0	0.0	0.0

Geometric parameters (Å, º)

Pb1—O1	2.8791 (1)	O1—Pb1^xv	2.8791 (1)
Pb1—O1^i	2.8791 (1)	O1—Pb1^xvi	2.8791 (1)
Pb1—O1^ii	2.8791 (1)	O1—Pb1^xvii	2.8791 (1)
Pb1—O1^iii	2.8791 (1)	O1—Pb1	2.8791 (1)
Pb1—O1^iv	2.8791 (1)	O1—Sc1	2.0358 (1)
Pb1—O1^v	2.8791 (1)	O1—Sc1^xviii	2.0358 (1)
Pb1—O1^vi	2.8791 (1)	O1—Ta1	2.0358 (1)
Pb1—O1^vii	2.8791 (1)	O1—Ta1^xviii	2.0358 (1)
Pb1—O1^viii	2.8791 (1)	O1—Ba1^xv	2.8791 (1)
Pb1—O1^ix	2.8791 (1)	O1—Ba1^xvi	2.8791 (1)
Pb1—O1^x	2.8791 (1)	O1—Ba1^xvii	2.8791 (1)
Pb1—O1^xi	2.8791 (1)	O1—Ba1	2.8791 (1)
Sc1—O1^xii	2.0358 (1)	Ba1—O1	2.8791 (1)
Sc1—O1	2.0358 (1)	Ba1—O1^i	2.8791 (1)
Sc1—O1^xiii	2.0358 (1)	Ba1—O1^ii	2.8791 (1)
Sc1—O1^iv	2.0358 (1)	Ba1—O1^iii	2.8791 (1)
Sc1—O1^xiv	2.0358 (1)	Ba1—O1^iv	2.8791 (1)
Sc1—O1^viii	2.0358 (1)	Ba1—O1^v	2.8791 (1)
Ta1—O1^xii	2.0358 (1)	Ba1—O1^vi	2.8791 (1)
Ta1—O1	2.0358 (1)	Ba1—O1^vii	2.8791 (1)
Ta1—O1^xiii	2.0358 (1)	Ba1—O1^viii	2.8791 (1)
Ta1—O1^iv	2.0358 (1)	Ba1—O1^ix	2.8791 (1)
Ta1—O1^xiv	2.0358 (1)	Ba1—O1^x	2.8791 (1)
Ta1—O1^viii	2.0358 (1)	Ba1—O1^xi	2.8791 (1)
O1^xii—Sc1—O1	180.0	Ta1—O1—Ba1	90.0
O1^xii—Sc1—O1^xiii	90.0	Ta1^xviii—O1—Ba1^xv	90.0
O1^xii—Sc1—O1^iv	90.0	Ta1^xviii—O1—Ba1^xvi	90.0
O1^xii—Sc1—O1^xiv	90.0	Ta1^xviii—O1—Ba1^xvii	90.0
O1^xii—Sc1—O1^viii	90.0	Ta1^xviii—O1—Ba1	90.0
O1—Sc1—O1^xiii	90.0	Ba1^xv—O1—Ba1^xvi	90.0
O1—Sc1—O1^iv	90.0	Ba1^xv—O1—Ba1^xvii	90.0
O1—Sc1—O1^xiv	90.0	Ba1^xv—O1—Ba1	180.0
O1—Sc1—O1^viii	90.0	Ba1^xvi—O1—Ba1^xvii	180.0
O1^xiii—Sc1—O1^iv	180.0	Ba1^xvi—O1—Ba1	90.0
O1^xiii—Sc1—O1^xiv	90.0	Ba1^xvii—O1—Ba1	90.0
O1^xiii—Sc1—O1^viii	90.0	O1—Ba1—O1^i	90.0
O1^iv—Sc1—O1^xiv	90.0	O1—Ba1—O1^ii	90.0
O1^iv—Sc1—O1^viii	90.0	O1—Ba1—O1^iii	180.0
O1^xiv—Sc1—O1^viii	180.0	O1—Ba1—O1^iv	60.0000 (3)
O1^xii—Ta1—O1	180.0	O1—Ba1—O1^v	60.0000 (3)
O1^xii—Ta1—O1^xiii	90.0	O1—Ba1—O1^vi	120.0000 (3)
O1^xii—Ta1—O1^iv	90.0	O1—Ba1—O1^vii	120.0000 (3)
O1^xii—Ta1—O1^xiv	90.0	O1—Ba1—O1^viii	60.0000 (3)
O1^xii—Ta1—O1^viii	90.0	O1^i—Ba1—O1^ii	180.0
O1—Ta1—O1^xiii	90.0	O1^i—Ba1—O1^iii	90.0
O1—Ta1—O1^iv	90.0	O1^i—Ba1—O1^iv	120.0000 (3)
O1—Ta1—O1^xiv	90.0	O1^i—Ba1—O1^v	120.0000 (3)
O1—Ta1—O1^viii	90.0	O1^i—Ba1—O1^vi	60.0000 (3)
O1^xiii—Ta1—O1^iv	180.0	O1^i—Ba1—O1^vii	60.0000 (3)
O1^xiii—Ta1—O1^xiv	90.0	O1^i—Ba1—O1^viii	60.0000 (3)
O1^xiii—Ta1—O1^viii	90.0	O1^ii—Ba1—O1^iii	90.0
O1^iv—Ta1—O1^xiv	90.0	O1^ii—Ba1—O1^iv	60.0000 (3)
O1^iv—Ta1—O1^viii	90.0	O1^ii—Ba1—O1^v	60.0000 (3)
O1^xiv—Ta1—O1^viii	180.0	O1^ii—Ba1—O1^vi	120.0000 (3)
Sc1—O1—Sc1^xviii	180.0	O1^ii—Ba1—O1^vii	120.0000 (3)
Sc1—O1—Ta1	0.0	O1^ii—Ba1—O1^viii	120.0000 (3)
Sc1—O1—Ta1^xviii	180.0	O1^iii—Ba1—O1^iv	120.0000 (3)
Sc1—O1—Ba1^xv	90.0	O1^iii—Ba1—O1^v	120.0000 (3)
Sc1—O1—Ba1^xvi	90.0	O1^iii—Ba1—O1^vi	60.0000 (3)
Sc1—O1—Ba1^xvii	90.0	O1^iii—Ba1—O1^vii	60.0000 (3)
Sc1—O1—Ba1	90.0	O1^iii—Ba1—O1^viii	120.0000 (3)
Sc1^xviii—O1—Ta1	180.0	O1^iv—Ba1—O1^v	90.0000 (10)
Sc1^xviii—O1—Ta1^xviii	0.0	O1^iv—Ba1—O1^vi	90.0000 (10)
Sc1^xviii—O1—Ba1^xv	90.0	O1^iv—Ba1—O1^vii	180.0
Sc1^xviii—O1—Ba1^xvi	90.0	O1^iv—Ba1—O1^viii	60.0000 (6)
Sc1^xviii—O1—Ba1^xvii	90.0	O1^v—Ba1—O1^vi	180.0
Sc1^xviii—O1—Ba1	90.0	O1^v—Ba1—O1^vii	90.0000 (10)
Ta1—O1—Ta1^xviii	180.0	O1^v—Ba1—O1^viii	120.0000 (6)
Ta1—O1—Ba1^xv	90.0	O1^vi—Ba1—O1^vii	90.0000 (10)
Ta1—O1—Ba1^xvi	90.0	O1^vi—Ba1—O1^viii	60.0000 (6)
Ta1—O1—Ba1^xvii	90.0	O1^vii—Ba1—O1^viii	120.0000 (6)

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

Ba-doped Lead Scandium Tantalate (PST-Ba_2.75GPa)

Crystal data

Ba0.23O3Pb0.77Sc0.5Ta0.5	V = 66.57 (1) Å^3
Mr = 352.08	Z = 1
Cubic, Pm3m	Neutron radiation
a = 4.05291 (9) Å	T = 298 K

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.5	0.5	0.5	0.0354 (8)*	0.77
Sc1	0.0	0.0	0.0	0.0058 (5)*	0.5
Ta1	0.0	0.0	0.0	0.0058 (5)*	0.5
O1	0.0	0.0	0.5	0.02145
Ba1	0.5	0.5	0.5	0.0354 (8)*	0.23

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
O1	0.0281 (9)	0.0281 (9)	0.0082 (12)	0.0	0.0	0.0

Geometric parameters (Å, º)

Pb1—O1	2.8658 (1)	O1—Pb1^xv	2.8658 (1)
Pb1—O1^i	2.8658 (1)	O1—Pb1^xvi	2.8658 (1)
Pb1—O1^ii	2.8658 (1)	O1—Pb1^xvii	2.8658 (1)
Pb1—O1^iii	2.8658 (1)	O1—Pb1	2.8658 (1)
Pb1—O1^iv	2.8658 (1)	O1—Sc1	2.0265 (1)
Pb1—O1^v	2.8658 (1)	O1—Sc1^xviii	2.0265 (1)
Pb1—O1^vi	2.8658 (1)	O1—Ta1	2.0265 (1)
Pb1—O1^vii	2.8658 (1)	O1—Ta1^xviii	2.0265 (1)
Pb1—O1^viii	2.8658 (1)	O1—Ba1^xv	2.8658 (1)
Pb1—O1^ix	2.8658 (1)	O1—Ba1^xvi	2.8658 (1)
Pb1—O1^x	2.8658 (1)	O1—Ba1^xvii	2.8658 (1)
Pb1—O1^xi	2.8658 (1)	O1—Ba1	2.8658 (1)
Sc1—O1^xii	2.0265 (1)	Ba1—O1	2.8658 (1)
Sc1—O1	2.0265 (1)	Ba1—O1^i	2.8658 (1)
Sc1—O1^xiii	2.0265 (1)	Ba1—O1^ii	2.8658 (1)
Sc1—O1^iv	2.0265 (1)	Ba1—O1^iii	2.8658 (1)
Sc1—O1^xiv	2.0265 (1)	Ba1—O1^iv	2.8658 (1)
Sc1—O1^viii	2.0265 (1)	Ba1—O1^v	2.8658 (1)
Ta1—O1^xii	2.0265 (1)	Ba1—O1^vi	2.8658 (1)
Ta1—O1	2.0265 (1)	Ba1—O1^vii	2.8658 (1)
Ta1—O1^xiii	2.0265 (1)	Ba1—O1^viii	2.8658 (1)
Ta1—O1^iv	2.0265 (1)	Ba1—O1^ix	2.8658 (1)
Ta1—O1^xiv	2.0265 (1)	Ba1—O1^x	2.8658 (1)
Ta1—O1^viii	2.0265 (1)	Ba1—O1^xi	2.8658 (1)
O1^xii—Sc1—O1	180.0	Ta1—O1—Ba1	90.0
O1^xii—Sc1—O1^xiii	90.0	Ta1^xviii—O1—Ba1^xv	90.0
O1^xii—Sc1—O1^iv	90.0	Ta1^xviii—O1—Ba1^xvi	90.0
O1^xii—Sc1—O1^xiv	90.0	Ta1^xviii—O1—Ba1^xvii	90.0
O1^xii—Sc1—O1^viii	90.0	Ta1^xviii—O1—Ba1	90.0
O1—Sc1—O1^xiii	90.0	Ba1^xv—O1—Ba1^xvi	90.0
O1—Sc1—O1^iv	90.0	Ba1^xv—O1—Ba1^xvii	90.0
O1—Sc1—O1^xiv	90.0	Ba1^xv—O1—Ba1	180.0
O1—Sc1—O1^viii	90.0	Ba1^xvi—O1—Ba1^xvii	180.0
O1^xiii—Sc1—O1^iv	180.0	Ba1^xvi—O1—Ba1	90.0
O1^xiii—Sc1—O1^xiv	90.0	Ba1^xvii—O1—Ba1	90.0
O1^xiii—Sc1—O1^viii	90.0	O1—Ba1—O1^i	90.0
O1^iv—Sc1—O1^xiv	90.0	O1—Ba1—O1^ii	90.0
O1^iv—Sc1—O1^viii	90.0	O1—Ba1—O1^iii	180.0
O1^xiv—Sc1—O1^viii	180.0	O1—Ba1—O1^iv	60.0000 (5)
O1^xii—Ta1—O1	180.0	O1—Ba1—O1^v	60.0000 (5)
O1^xii—Ta1—O1^xiii	90.0	O1—Ba1—O1^vi	120.0000 (5)
O1^xii—Ta1—O1^iv	90.0	O1—Ba1—O1^vii	120.0000 (5)
O1^xii—Ta1—O1^xiv	90.0	O1—Ba1—O1^viii	60.0000 (5)
O1^xii—Ta1—O1^viii	90.0	O1^i—Ba1—O1^ii	180.0
O1—Ta1—O1^xiii	90.0	O1^i—Ba1—O1^iii	90.0
O1—Ta1—O1^iv	90.0	O1^i—Ba1—O1^iv	120.0000 (5)
O1—Ta1—O1^xiv	90.0	O1^i—Ba1—O1^v	120.0000 (5)
O1—Ta1—O1^viii	90.0	O1^i—Ba1—O1^vi	60.0000 (5)
O1^xiii—Ta1—O1^iv	180.0	O1^i—Ba1—O1^vii	60.0000 (5)
O1^xiii—Ta1—O1^xiv	90.0	O1^i—Ba1—O1^viii	60.0000 (5)
O1^xiii—Ta1—O1^viii	90.0	O1^ii—Ba1—O1^iii	90.0
O1^iv—Ta1—O1^xiv	90.0	O1^ii—Ba1—O1^iv	60.0000 (5)
O1^iv—Ta1—O1^viii	90.0	O1^ii—Ba1—O1^v	60.0000 (5)
O1^xiv—Ta1—O1^viii	180.0	O1^ii—Ba1—O1^vi	120.0000 (5)
Sc1—O1—Sc1^xviii	180.0	O1^ii—Ba1—O1^vii	120.0000 (5)
Sc1—O1—Ta1	0.0	O1^ii—Ba1—O1^viii	120.0000 (5)
Sc1—O1—Ta1^xviii	180.0	O1^iii—Ba1—O1^iv	120.0000 (5)
Sc1—O1—Ba1^xv	90.0	O1^iii—Ba1—O1^v	120.0000 (5)
Sc1—O1—Ba1^xvi	90.0	O1^iii—Ba1—O1^vi	60.0000 (5)
Sc1—O1—Ba1^xvii	90.0	O1^iii—Ba1—O1^vii	60.0000 (5)
Sc1—O1—Ba1	90.0	O1^iii—Ba1—O1^viii	120.0000 (5)
Sc1^xviii—O1—Ta1	180.0	O1^iv—Ba1—O1^v	90.0000 (17)
Sc1^xviii—O1—Ta1^xviii	0.0	O1^iv—Ba1—O1^vi	90.0000 (17)
Sc1^xviii—O1—Ba1^xv	90.0	O1^iv—Ba1—O1^vii	180.0
Sc1^xviii—O1—Ba1^xvi	90.0	O1^iv—Ba1—O1^viii	60.0000 (10)
Sc1^xviii—O1—Ba1^xvii	90.0	O1^v—Ba1—O1^vi	180.0
Sc1^xviii—O1—Ba1	90.0	O1^v—Ba1—O1^vii	90.0000 (17)
Ta1—O1—Ta1^xviii	180.0	O1^v—Ba1—O1^viii	120.0000 (10)
Ta1—O1—Ba1^xv	90.0	O1^vi—Ba1—O1^vii	90.0000 (17)
Ta1—O1—Ba1^xvi	90.0	O1^vi—Ba1—O1^viii	60.0000 (10)
Ta1—O1—Ba1^xvii	90.0	O1^vii—Ba1—O1^viii	120.0000 (10)

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

Ba-doped Lead Scandium Tantalate (PST-Ba_3.52GPa)

Crystal data

Ba0.23O3Pb0.77Sc0.5Ta0.5	V = 397.25 (2) Å^3
Mr = 352.08	Z = 6
Trigonal, R3c	Neutron radiation
a = 5.7209 (4) Å	T = 298 K
c = 14.016 (2) Å

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.0	0.0	0.25	0.03479	0.77
Sc1	0.0	0.0	0.0	0.0060 (5)*	0.5
Ta1	0.0	0.0	0.0	0.0060 (5)*	0.5
O1	0.5110 (9)	0.0	0.25	0.02056
Ba1	0.0	0.0	0.25	0.03479	0.23

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pb1	0.0123 (13)	0.0123 (13)	0.080 (4)	0.0062 (6)	0.0	0.0
O1	0.027 (4)	0.020 (3)	0.013 (6)	0.0101 (17)	−0.0060 (10)	−0.0120 (19)
Ba1	0.0123 (13)	0.0123 (13)	0.080 (4)	0.0062 (6)	0.0	0.0

Geometric parameters (Å, º)

Pb1—O1^i	2.798 (5)	O1—Pb1	2.923 (5)
Pb1—O1	2.923 (5)	O1—Pb1^xv	2.798 (5)
Pb1—O1^ii	2.798 (5)	O1—Pb1^vi	2.8615 (4)
Pb1—O1^iii	2.923 (5)	O1—Pb1^ix	2.8615 (4)
Pb1—O1^iv	2.923 (5)	O1—Sc1^vi	2.0237 (2)
Pb1—O1^v	2.798 (5)	O1—Sc1^xvi	2.0237 (2)
Pb1—O1^vi	2.8615 (4)	O1—Ta1^vi	2.0237 (2)
Pb1—O1^vii	2.8615 (4)	O1—Ta1^xvi	2.0237 (2)
Pb1—O1^viii	2.8615 (4)	O1—Ba1	2.923 (5)
Pb1—O1^ix	2.8615 (4)	O1—Ba1^xv	2.798 (5)
Pb1—O1^x	2.8615 (4)	O1—Ba1^vi	2.8615 (4)
Pb1—O1^xi	2.8615 (4)	O1—Ba1^ix	2.8615 (4)
Sc1—O1^xii	2.0237 (2)	Ba1—O1^i	2.798 (5)
Sc1—O1^xiii	2.0237 (2)	Ba1—O1	2.923 (5)
Sc1—O1^xiv	2.0237 (2)	Ba1—O1^ii	2.798 (5)
Sc1—O1^ix	2.0237 (2)	Ba1—O1^iii	2.923 (5)
Sc1—O1^x	2.0237 (2)	Ba1—O1^iv	2.923 (5)
Sc1—O1^xi	2.0237 (2)	Ba1—O1^v	2.798 (5)
Ta1—O1^xii	2.0237 (2)	Ba1—O1^vi	2.8615 (4)
Ta1—O1^xiii	2.0237 (2)	Ba1—O1^vii	2.8615 (4)
Ta1—O1^xiv	2.0237 (2)	Ba1—O1^viii	2.8615 (4)
Ta1—O1^ix	2.0237 (2)	Ba1—O1^ix	2.8615 (4)
Ta1—O1^x	2.0237 (2)	Ba1—O1^x	2.8615 (4)
Ta1—O1^xi	2.0237 (2)	Ba1—O1^xi	2.8615 (4)
O1^xii—Sc1—O1^xiii	90.021 (8)	Ta1^vi—O1—Ba1^ix	89.951 (12)
O1^xii—Sc1—O1^xiv	90.021 (8)	Ta1^xvi—O1—Ba1	88.22 (15)
O1^xii—Sc1—O1^ix	180.0	Ta1^xvi—O1—Ba1^xv	91.78 (15)
O1^xii—Sc1—O1^x	89.979 (8)	Ta1^xvi—O1—Ba1^vi	89.951 (12)
O1^xii—Sc1—O1^xi	89.979 (8)	Ta1^xvi—O1—Ba1^ix	89.971 (12)
O1^xiii—Sc1—O1^xiv	90.021 (8)	Ba1—O1—Ba1^xv	180.0
O1^xiii—Sc1—O1^ix	89.979 (8)	Ba1—O1—Ba1^vi	88.74 (11)
O1^xiii—Sc1—O1^x	180.0	Ba1—O1—Ba1^ix	88.74 (11)
O1^xiii—Sc1—O1^xi	89.979 (8)	Ba1^xv—O1—Ba1^vi	91.26 (11)
O1^xiv—Sc1—O1^ix	89.979 (8)	Ba1^xv—O1—Ba1^ix	91.26 (11)
O1^xiv—Sc1—O1^x	89.979 (8)	Ba1^vi—O1—Ba1^ix	177.5 (2)
O1^xiv—Sc1—O1^xi	180.0	O1^i—Ba1—O1	180.0
O1^ix—Sc1—O1^x	90.021 (8)	O1^i—Ba1—O1^ii	120.0
O1^ix—Sc1—O1^xi	90.021 (8)	O1^i—Ba1—O1^iii	60.0
O1^x—Sc1—O1^xi	90.021 (8)	O1^i—Ba1—O1^iv	60.0
O1^xii—Ta1—O1^xiii	90.021 (8)	O1^i—Ba1—O1^v	120.0
O1^xii—Ta1—O1^xiv	90.021 (8)	O1^i—Ba1—O1^vi	88.74 (11)
O1^xii—Ta1—O1^ix	180.0	O1^i—Ba1—O1^vii	120.72 (6)
O1^xii—Ta1—O1^x	89.979 (8)	O1^i—Ba1—O1^viii	60.74 (6)
O1^xii—Ta1—O1^xi	89.979 (8)	O1—Ba1—O1^ii	60.0
O1^xiii—Ta1—O1^xiv	90.021 (8)	O1—Ba1—O1^iii	120.0
O1^xiii—Ta1—O1^ix	89.979 (8)	O1—Ba1—O1^iv	120.0
O1^xiii—Ta1—O1^x	180.0	O1—Ba1—O1^v	60.0
O1^xiii—Ta1—O1^xi	89.979 (8)	O1—Ba1—O1^vi	91.26 (11)
O1^xiv—Ta1—O1^ix	89.979 (8)	O1—Ba1—O1^vii	59.28 (6)
O1^xiv—Ta1—O1^x	89.979 (8)	O1—Ba1—O1^viii	119.26 (6)
O1^xiv—Ta1—O1^xi	180.0	O1^ii—Ba1—O1^iii	180.0
O1^ix—Ta1—O1^x	90.021 (8)	O1^ii—Ba1—O1^iv	60.0
O1^ix—Ta1—O1^xi	90.021 (8)	O1^ii—Ba1—O1^v	120.0
O1^x—Ta1—O1^xi	90.021 (8)	O1^ii—Ba1—O1^vi	60.74 (6)
Sc1^xvii—O1—Sc1^xvi	176.4 (3)	O1^ii—Ba1—O1^vii	88.74 (11)
Sc1^xvii—O1—Ta1^xvii	0.0	O1^ii—Ba1—O1^viii	120.72 (6)
Sc1^xvii—O1—Ta1^xvi	176.4 (3)	O1^iii—Ba1—O1^iv	120.0
Sc1^vi—O1—Ba1	88.22 (15)	O1^iii—Ba1—O1^v	60.0
Sc1^vi—O1—Ba1^xv	91.78 (15)	O1^iii—Ba1—O1^vi	119.26 (6)
Sc1^vi—O1—Ba1^vi	89.971 (12)	O1^iii—Ba1—O1^vii	91.26 (11)
Sc1^vi—O1—Ba1^ix	89.951 (12)	O1^iii—Ba1—O1^viii	59.28 (6)
Sc1^xvi—O1—Ta1^xvii	176.4 (3)	O1^iv—Ba1—O1^v	180.0
Sc1^xvi—O1—Ta1^xvi	0.0	O1^iv—Ba1—O1^vi	59.28 (6)
Sc1^xvi—O1—Ba1	88.22 (15)	O1^iv—Ba1—O1^vii	119.26 (6)
Sc1^xvi—O1—Ba1^xv	91.78 (15)	O1^iv—Ba1—O1^viii	91.26 (11)
Sc1^xvi—O1—Ba1^vi	89.951 (12)	O1^v—Ba1—O1^vi	120.72 (6)
Sc1^xvi—O1—Ba1^ix	89.971 (12)	O1^v—Ba1—O1^vii	60.74 (6)
Ta1^xvii—O1—Ta1^xvi	176.4 (3)	O1^v—Ba1—O1^viii	88.74 (11)
Ta1^vi—O1—Ba1	88.22 (15)	O1^vi—Ba1—O1^vii	60.024 (10)
Ta1^vi—O1—Ba1^xv	91.78 (15)	O1^vi—Ba1—O1^viii	60.024 (10)
Ta1^vi—O1—Ba1^vi	89.971 (12)	O1^vii—Ba1—O1^viii	60.024 (10)

Symmetry codes: (i) x−1, y, z; (ii) −y, x−y−1, z; (iii) −y, x−y, z; (iv) y−x, −x, z; (v) y−x+1, −x+1, z; (vi) y−x+1/3, y−1/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) x−2/3, x−y−1/3, z+1/6; (ix) y−x+2/3, y+1/3, z−1/6; (x) −y−1/3, −x+1/3, z−1/6; (xi) x−1/3, x−y−2/3, z−1/6; (xii) x−2/3, y−1/3, z−1/3; (xiii) −y+1/3, x−y−1/3, z−1/3; (xiv) y−x+1/3, −x+2/3, z−1/3; (xv) x+1, y, z; (xvi) x+2/3, y+1/3, z+1/3; (xvii) y−x+1/3, y−1/3, z−11/6.

Ba-doped Lead Scandium Tantalate (PST-Ba_6.87GPa)

Crystal data

Ba0.23O3Pb0.77Sc0.5Ta0.5	V = 388.86 (2) Å^3
Mr = 352.08	Z = 6
Trigonal, R3c	Neutron radiation
a = 5.6797 (5) Å	T = 298 K
c = 13.919 (3) Å

Data collection

ISIS PEARL diffractometer	k = →
h = →	l = →

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Ų)

	x	y	z	Uiso*/Ueq	Occ. (<1)
Pb1	0.0	0.0	0.25	0.02678	0.77
Sc1	0.0	0.0	0.0	0.0059 (5)*	0.5
Ta1	0.0	0.0	0.0	0.0059 (5)*	0.5
O1	0.5246 (5)	0.0	0.25	0.01889
Ba1	0.0	0.0	0.25	0.02678	0.23

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Pb1	0.0047 (10)	0.0047 (10)	0.071 (4)	0.0024 (5)	0.0	0.0
O1	0.016 (2)	0.019 (4)	0.023 (6)	0.010 (2)	−0.0071 (9)	−0.0141 (18)
Ba1	0.0047 (10)	0.0047 (10)	0.071 (4)	0.0024 (5)	0.0	0.0

Geometric parameters (Å, º)

Pb1—O1^i	2.700 (3)	O1—Pb1	2.980 (3)
Pb1—O1	2.980 (3)	O1—Pb1^xv	2.700 (3)
Pb1—O1^ii	2.700 (3)	O1—Pb1^vi	2.8442 (4)
Pb1—O1^iii	2.980 (3)	O1—Pb1^ix	2.8442 (4)
Pb1—O1^iv	2.980 (3)	O1—Sc1^vi	2.0133 (3)
Pb1—O1^v	2.700 (3)	O1—Sc1^xvi	2.0133 (3)
Pb1—O1^vi	2.8442 (4)	O1—Ta1^vi	2.0133 (3)
Pb1—O1^vii	2.8442 (4)	O1—Ta1^xvi	2.0133 (3)
Pb1—O1^viii	2.8442 (4)	O1—Ba1	2.980 (3)
Pb1—O1^ix	2.8442 (4)	O1—Ba1^xv	2.700 (3)
Pb1—O1^x	2.8442 (4)	O1—Ba1^vi	2.8442 (4)
Pb1—O1^xi	2.8442 (4)	O1—Ba1^ix	2.8442 (4)
Sc1—O1^xii	2.0133 (3)	Ba1—O1^i	2.700 (3)
Sc1—O1^xiii	2.0133 (3)	Ba1—O1	2.980 (3)
Sc1—O1^xiv	2.0133 (3)	Ba1—O1^ii	2.700 (3)
Sc1—O1^ix	2.0133 (3)	Ba1—O1^iii	2.980 (3)
Sc1—O1^x	2.0133 (3)	Ba1—O1^iv	2.980 (3)
Sc1—O1^xi	2.0133 (3)	Ba1—O1^v	2.700 (3)
Ta1—O1^xii	2.0133 (3)	Ba1—O1^vi	2.8442 (4)
Ta1—O1^xiii	2.0133 (3)	Ba1—O1^vii	2.8442 (4)
Ta1—O1^xiv	2.0133 (3)	Ba1—O1^viii	2.8442 (4)
Ta1—O1^ix	2.0133 (3)	Ba1—O1^ix	2.8442 (4)
Ta1—O1^x	2.0133 (3)	Ba1—O1^x	2.8442 (4)
Ta1—O1^xi	2.0133 (3)	Ba1—O1^xi	2.8442 (4)
O1^xii—Sc1—O1^xiii	90.119 (9)	Ta1^vi—O1—Ba1^ix	89.777 (13)
O1^xii—Sc1—O1^xiv	90.119 (9)	Ta1^xvi—O1—Ba1	86.01 (8)
O1^xii—Sc1—O1^ix	180.0	Ta1^xvi—O1—Ba1^xv	93.99 (8)
O1^xii—Sc1—O1^x	89.881 (9)	Ta1^xvi—O1—Ba1^vi	89.777 (13)
O1^xii—Sc1—O1^xi	89.881 (9)	Ta1^xvi—O1—Ba1^ix	89.831 (13)
O1^xiii—Sc1—O1^xiv	90.119 (9)	Ba1—O1—Ba1^xv	180.0
O1^xiii—Sc1—O1^ix	89.881 (9)	Ba1—O1—Ba1^vi	87.18 (6)
O1^xiii—Sc1—O1^x	180.0	Ba1—O1—Ba1^ix	87.18 (6)
O1^xiii—Sc1—O1^xi	89.881 (9)	Ba1^xv—O1—Ba1^vi	92.82 (6)
O1^xiv—Sc1—O1^ix	89.881 (9)	Ba1^xv—O1—Ba1^ix	92.82 (6)
O1^xiv—Sc1—O1^x	89.881 (9)	Ba1^vi—O1—Ba1^ix	174.36 (12)
O1^xiv—Sc1—O1^xi	180.0	O1^i—Ba1—O1	180.0
O1^ix—Sc1—O1^x	90.119 (9)	O1^i—Ba1—O1^ii	120.0
O1^ix—Sc1—O1^xi	90.119 (9)	O1^i—Ba1—O1^iii	60.0
O1^x—Sc1—O1^xi	90.119 (9)	O1^i—Ba1—O1^iv	60.0
O1^xii—Ta1—O1^xiii	90.119 (9)	O1^i—Ba1—O1^v	120.0
O1^xii—Ta1—O1^xiv	90.119 (9)	O1^i—Ba1—O1^vi	87.18 (6)
O1^xii—Ta1—O1^ix	180.0	O1^i—Ba1—O1^vii	121.59 (3)
O1^xii—Ta1—O1^x	89.881 (9)	O1^i—Ba1—O1^viii	61.66 (4)
O1^xii—Ta1—O1^xi	89.881 (9)	O1—Ba1—O1^ii	60.0
O1^xiii—Ta1—O1^xiv	90.119 (9)	O1—Ba1—O1^iii	120.0
O1^xiii—Ta1—O1^ix	89.881 (9)	O1—Ba1—O1^iv	120.0
O1^xiii—Ta1—O1^x	180.0	O1—Ba1—O1^v	60.0
O1^xiii—Ta1—O1^xi	89.881 (9)	O1—Ba1—O1^vi	92.82 (6)
O1^xiv—Ta1—O1^ix	89.881 (9)	O1—Ba1—O1^vii	58.41 (3)
O1^xiv—Ta1—O1^x	89.881 (9)	O1—Ba1—O1^viii	118.34 (4)
O1^xiv—Ta1—O1^xi	180.0	O1^ii—Ba1—O1^iii	180.0
O1^ix—Ta1—O1^x	90.119 (9)	O1^ii—Ba1—O1^iv	60.0
O1^ix—Ta1—O1^xi	90.119 (9)	O1^ii—Ba1—O1^v	120.0
O1^x—Ta1—O1^xi	90.119 (9)	O1^ii—Ba1—O1^vi	61.66 (4)
Sc1^xvii—O1—Sc1^xvi	172.03 (17)	O1^ii—Ba1—O1^vii	87.18 (6)
Sc1^xvii—O1—Ta1^xvii	0.0	O1^ii—Ba1—O1^viii	121.59 (3)
Sc1^xvii—O1—Ta1^xvi	172.03 (17)	O1^iii—Ba1—O1^iv	120.0
Sc1^vi—O1—Ba1	86.01 (8)	O1^iii—Ba1—O1^v	60.0
Sc1^vi—O1—Ba1^xv	93.99 (8)	O1^iii—Ba1—O1^vi	118.34 (4)
Sc1^vi—O1—Ba1^vi	89.831 (13)	O1^iii—Ba1—O1^vii	92.82 (6)
Sc1^vi—O1—Ba1^ix	89.777 (13)	O1^iii—Ba1—O1^viii	58.41 (3)
Sc1^xvi—O1—Ta1^xvii	172.03 (17)	O1^iv—Ba1—O1^v	180.0
Sc1^xvi—O1—Ta1^xvi	0.0	O1^iv—Ba1—O1^vi	58.41 (3)
Sc1^xvi—O1—Ba1	86.01 (8)	O1^iv—Ba1—O1^vii	118.34 (4)
Sc1^xvi—O1—Ba1^xv	93.99 (8)	O1^iv—Ba1—O1^viii	92.82 (6)
Sc1^xvi—O1—Ba1^vi	89.777 (13)	O1^v—Ba1—O1^vi	121.59 (3)
Sc1^xvi—O1—Ba1^ix	89.831 (13)	O1^v—Ba1—O1^vii	61.66 (4)
Ta1^xvii—O1—Ta1^xvi	172.03 (17)	O1^v—Ba1—O1^viii	87.18 (6)
Ta1^vi—O1—Ba1	86.01 (8)	O1^vi—Ba1—O1^vii	60.138 (11)
Ta1^vi—O1—Ba1^xv	93.99 (8)	O1^vi—Ba1—O1^viii	60.138 (11)
Ta1^vi—O1—Ba1^vi	89.831 (13)	O1^vii—Ba1—O1^viii	60.138 (11)

Symmetry codes: (i) x−1, y, z; (ii) −y, x−y−1, z; (iii) −y, x−y, z; (iv) y−x, −x, z; (v) y−x+1, −x+1, z; (vi) y−x+1/3, y−1/3, z+1/6; (vii) −y+1/3, −x+2/3, z+1/6; (viii) x−2/3, x−y−1/3, z+1/6; (ix) y−x+2/3, y+1/3, z−1/6; (x) −y−1/3, −x+1/3, z−1/6; (xi) x−1/3, x−y−2/3, z−1/6; (xii) x−2/3, y−1/3, z−1/3; (xiii) −y+1/3, x−y−1/3, z−1/3; (xiv) y−x+1/3, −x+2/3, z−1/3; (xv) x+1, y, z; (xvi) x+2/3, y+1/3, z+1/3; (xvii) y−x+1/3, y−1/3, z−11/6.