Crystal structures and comparisons of huntite aluminum borates REAl₃(BO₃)₄ (RE = Tb, Dy and Ho)

Three huntite-type aluminoborates of stoichiometry REAl₃(BO₃)₄ (RE = Tb, Dy and Ho) were synthesized by slow cooling within a K₂Mo₃O₁₀ flux with spontaneous crystallization. The synthesized borates are isostructural to the huntite [CaMg(CO₃)₄] structure and crystallized within the trigonal R32 space group.

Key indicators

Structure: Tb-borate

• Single-crystal X-ray study
• T = 100 K
• R factor = 0.020
• wR factor = 0.021
• Data-to-parameter ratio = 8.4

Structure: Dy-borate

• Single-crystal X-ray study
• T = 100 K
• R factor = 0.010
• wR factor = 0.010
• Data-to-parameter ratio = 12.0

Structure: Ho-borate

• Single-crystal X-ray study
• T = 100 K
• R factor = 0.012
• wR factor = 0.015
• Data-to-parameter ratio = 10.9

checkCIF/PLATON results

No syntax errors found



Datablock: Tb-borate



Alert level B
PLAT987_ALERT_1_B The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.490
           From the CIF: _refine_ls_abs_structure_Flack_su    0.020
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
PLAT925_ALERT_1_C The Reported and Calculated Rho(max) Differ by .       1.90 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.54A   From Al1             2.49 eA-3
PLAT971_ALERT_2_C Check Calcd Resid. Dens.  0.58A   From Tb1             1.74 eA-3
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.76A   From Al1            -1.76 eA-3
PLAT972_ALERT_2_C Check Calcd Resid. Dens.  0.02A   From B1             -1.51 eA-3
PLAT975_ALERT_2_C Check Calcd Resid. Dens.  0.59A   From O2              0.87 eA-3

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          2 Info
PLAT033_ALERT_4_G Flack x Value Deviates > 3.0 * sigma from Zero .      0.490 Note
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ...          4 Units
PLAT432_ALERT_2_G Short Inter X...Y Contact  B2       ..B2               2.99 Ang.
                                               2-x,1-x+y,-z  =      6_765 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  B2       ..B2               2.99 Ang.
                                        1/3+x-y,2/3-y,2/3-z  =     17_555 Check
PLAT794_ALERT_5_G Tentative Bond Valency for Tb1       (III)     .       2.64 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Al1       (III)     .       2.78 Info
PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found     Please Check
PLAT929_ALERT_5_G No Weight Pars,Obs and Calc R1,wR2,S not Checked          ! Info
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......     Please Check

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

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




Datablock: Dy-borate



Alert level B
PLAT987_ALERT_1_B The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.491
           From the CIF: _refine_ls_abs_structure_Flack_su    0.008
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........       6.94 Note

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          2 Info
PLAT033_ALERT_4_G Flack x Value Deviates > 3.0 * sigma from Zero .      0.491 Note
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical          ? Check
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ...          3 Units
PLAT432_ALERT_2_G Short Inter X...Y Contact  B2       ..B2               2.98 Ang.
                                               2-x,1-x+y,-z  =      6_765 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  B2       ..B2               2.98 Ang.
                                        1/3+x-y,2/3-y,2/3-z  =     17_555 Check
PLAT794_ALERT_5_G Tentative Bond Valency for Dy1       (II)      .       1.90 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Al1       (III)     .       2.81 Info
PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found     Please Check
PLAT929_ALERT_5_G No Weight Pars,Obs and Calc R1,wR2,S not Checked          ! Info
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......     Please Check

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

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




Datablock: Ho-borate



Alert level B
PLAT987_ALERT_1_B The Flack x is >> 0 -  Do a BASF/TWIN Refinement     Please Check

Alert level C
STRVA01_ALERT_4_C           Flack test results are ambiguous.
           From the CIF: _refine_ls_abs_structure_Flack    0.442
           From the CIF: _refine_ls_abs_structure_Flack_su    0.012
PLAT041_ALERT_1_C Calc. and Reported SumFormula    Strings  Differ     Please Check
PLAT090_ALERT_3_C Poor Data / Parameter Ratio (Zmax > 18) ........       6.34 Note

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          2 Info
PLAT033_ALERT_4_G Flack x Value Deviates > 3.0 * sigma from Zero .      0.442 Note
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT066_ALERT_1_G Predicted and Reported Tmin&Tmax Range Identical          ? Check
PLAT152_ALERT_1_G The Supplied and Calc. Volume s.u. Differ by ...          2 Units
PLAT432_ALERT_2_G Short Inter X...Y Contact  B2       ..B2               2.98 Ang.
                                        1/3+x-y,2/3-y,2/3-z  =     17_555 Check
PLAT432_ALERT_2_G Short Inter X...Y Contact  B2       ..B2               2.98 Ang.
                                               2-x,1-x+y,-z  =      6_765 Check
PLAT794_ALERT_5_G Tentative Bond Valency for Ho1       (III)     .       2.72 Info
PLAT794_ALERT_5_G Tentative Bond Valency for Al1       (III)     .       2.79 Info
PLAT808_ALERT_5_G No Parseable SHELXL Style Weighting Scheme Found     Please Check
PLAT929_ALERT_5_G No Weight Pars,Obs and Calc R1,wR2,S not Checked          ! Info
PLAT961_ALERT_5_G Dataset Contains no Negative Intensities .......     Please Check

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

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

---

Computing details

For all structures, data collection: APEX3 (Bruker, 2012); cell refinement: JANA2006 (Petříček et al., 2014); data reduction: SAINT (Bruker, 2012); program(s) used to solve structure: SUPERFLIP (Palatinus & Chapuis, 2007); program(s) used to refine structure: JANA2006 (Petříček et al., 2014); molecular graphics: VESTA (Momma & Izumi, 2011); software used to prepare material for publication: publCIF (Westrip, 2010).

Terbium trialuminium tetrakis(borate) (Tb-borate)

Crystal data

TbAl3(BO3)4	Dx = 4.354 Mg m^−3
Mr = 475.1	Mo Kα radiation, λ = 0.71075 Å
Trigonal, R32	Cell parameters from 6957 reflections
Hall symbol: R 3 2"	θ = 3.8–33.2°
a = 9.2992 (8) Å	µ = 10.21 mm^−1
c = 7.2588 (7) Å	T = 100 K
V = 543.61 (8) Å^3	Hexagonal prism, light white
Z = 3	0.03 × 0.03 × 0.02 mm
F(000) = 660

Data collection

Bruker D8 QUEST CMOS area detector diffractometer	270 reflections with I > 2σ(I)
Radiation source: X-ray tube	Rint = 0.113
φ and ω scans	θmax = 33.2°, θmin = 3.8°
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	h = −13→14
Tmin = 0.530, Tmax = 0.747	k = −14→13
6957 measured reflections	l = −11→11
270 independent reflections

Refinement

Refinement on F	Primary atom site location: iterative
R[F > 3σ(F)] = 0.020	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.0001F^2)
wR(F) = 0.021	(Δ/σ)max = 0.041
S = 1.08	Δρmax = 0.59 e Å^−3
270 reflections	Δρmin = −0.88 e Å^−3
32 parameters	Absolute structure: Data was refined with inversion twinning in JANA2006, and the twin ratio was 0.51(2):0.49(2).
0 restraints	Absolute structure parameter: 0.49 (2)
0 constraints

Special details

Refinement. Data was refined with inversion twinning, and the twin ratio was 0.51 (2):0.49 (2).

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

	x	y	z	Uiso*/Ueq
Tb1	0	0	0	0.01126 (13)
Al1	0.5557 (2)	0	0	0.0052 (6)
B1	0.666667	0.333333	−0.166667	0.0054 (19)
O1	0.7418 (7)	0.0752 (7)	0.166667	0.012 (2)
O2	0.3668 (5)	−0.1151 (5)	−0.1448 (5)	0.0098 (12)
O3	0.8151 (5)	0.4818 (5)	−0.166667	0.0091 (14)
B2	0.8912 (11)	0.2245 (11)	0.166667	0.0066 (12)*

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Tb1	0.01027 (16)	0.01027 (16)	0.0133 (2)	0.00513 (8)	0	0
Al1	0.0040 (6)	0.0036 (8)	0.0078 (9)	0.0018 (4)	0.0005 (3)	0.0010 (6)
B1	0.004 (2)	0.004 (2)	0.008 (3)	0.0021 (12)	0	0
O1	0.007 (2)	0.007 (2)	0.017 (3)	0.000 (2)	0.0008 (9)	−0.0008 (9)
O2	0.0082 (16)	0.0086 (15)	0.0123 (15)	0.0039 (13)	0.0003 (12)	−0.0013 (12)
O3	0.0075 (15)	0.0075 (15)	0.011 (2)	0.0031 (18)	−0.0010 (8)	0.0010 (8)

Geometric parameters (Å, º)

Tb1—O2^i	2.336 (4)	B1—O3	1.381 (4)
Tb1—O2^ii	2.336 (4)	B1—O3^vii	1.381 (6)
Tb1—O2^iii	2.336 (6)	B1—O3^viii	1.381 (6)
Tb1—O2^iv	2.336 (4)	O1—B2	1.389 (8)
Tb1—O2^v	2.336 (4)	O2—B2^ix	1.362 (12)
Tb1—O2^vi	2.336 (6)
O2^i—Tb1—O2^ii	89.15 (16)	O2^iii—Tb1—O2^vi	144.93 (12)
O2^i—Tb1—O2^iii	89.15 (16)	O2^iv—Tb1—O2^v	89.15 (16)
O2^i—Tb1—O2^iv	119.88 (12)	O2^iv—Tb1—O2^vi	89.15 (16)
O2^i—Tb1—O2^v	144.93 (19)	O2^v—Tb1—O2^vi	89.15 (16)
O2^i—Tb1—O2^vi	73.32 (15)	O3—B1—O3^vii	120.0 (4)
O2^ii—Tb1—O2^iii	89.15 (16)	O3—B1—O3^viii	120.0 (4)
O2^ii—Tb1—O2^iv	144.93 (19)	O3^vii—B1—O3^viii	120.0 (4)
O2^ii—Tb1—O2^v	73.32 (14)	Tb1^x—O2—B2^ix	105.0 (3)
O2^ii—Tb1—O2^vi	119.88 (18)	O1—B2—O2^xi	117.7 (9)
O2^iii—Tb1—O2^iv	73.32 (15)	O1—B2—O2^xii	117.7 (9)
O2^iii—Tb1—O2^v	119.88 (18)	O2^xi—B2—O2^xii	124.7 (6)

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

Dysprosium trialuminium tetrakis(borate) (Dy-borate)

Crystal data

DyAl3(BO3)4	Dx = 4.406 Mg m^−3
Mr = 478.7	Mo Kα radiation, λ = 0.71075 Å
Trigonal, R32	Cell parameters from 7295 reflections
Hall symbol: R 3 2"	θ = 3.8–31.5°
a = 9.2938 (5) Å	µ = 10.81 mm^−1
c = 7.2348 (4) Å	T = 100 K
V = 541.18 (5) Å^3	Hexagonal prism, light white
Z = 3	0.05 × 0.05 × 0.03 mm
F(000) = 663

Data collection

Bruker D8 QUEST CMOS area detector diffractometer	420 reflections with I > 2σ(I)
Radiation source: X-ray tube	Rint = 0.044
φ and ω scans	θmax = 31.5°, θmin = 3.8°
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	h = −12→13
Tmin = 0.588, Tmax = 0.723	k = −13→13
7295 measured reflections	l = −10→10
420 independent reflections

Refinement

Refinement on F	Primary atom site location: iterative
R[F > 3σ(F)] = 0.010	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.0001F^2)
wR(F) = 0.010	(Δ/σ)max = 0.017
S = 1.14	Δρmax = 0.29 e Å^−3
420 reflections	Δρmin = −0.39 e Å^−3
35 parameters	Absolute structure: The crystal had chiral structure. Data was refined with inversion twinning in JANA2006, and the twin ratio was 0.509(8):0.491(8).
0 restraints	Absolute structure parameter: 0.491 (8)
0 constraints

Special details

Refinement. Data was refined with inversion twinning, and the twin ratio was 0.509 (8):0.491 (8).

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

	x	y	z	Uiso*/Ueq
Dy1	0	0	0	0.00585 (4)
Al1	0.55590 (10)	0	0	0.0031 (2)
O1	0.7422 (3)	0.0755 (3)	0.166667	0.0084 (9)
B1	0.666667	0.333333	−0.166667	0.0062 (7)
O3	0.36691 (18)	−0.11579 (17)	−0.14502 (18)	0.0065 (4)
O2	0.8159 (2)	0.4825 (2)	−0.166667	0.0067 (5)
B2	0.8916 (5)	0.2249 (5)	0.166667	0.0063 (10)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Dy1	0.00546 (6)	0.00546 (6)	0.00665 (6)	0.00273 (3)	0	0
Al1	0.0027 (2)	0.0023 (3)	0.0042 (3)	0.00114 (15)	−0.00007 (10)	−0.0001 (2)
O1	0.0075 (11)	0.0075 (11)	0.0082 (10)	0.0022 (11)	−0.0006 (4)	0.0006 (4)
B1	0.0068 (9)	0.0068 (9)	0.0051 (13)	0.0034 (4)	0	0
O3	0.0058 (6)	0.0063 (5)	0.0072 (5)	0.0029 (4)	−0.0011 (4)	−0.0013 (4)
O2	0.0060 (6)	0.0060 (6)	0.0071 (7)	0.0022 (7)	−0.0004 (3)	0.0004 (3)
B2	0.0083 (11)	0.0083 (11)	0.0058 (9)	0.0068 (15)	−0.0001 (5)	0.0001 (5)

Geometric parameters (Å, º)

Dy1—O3^i	2.3260 (16)	Al1—Al1^viii	2.9992 (7)
Dy1—O3^ii	2.3260 (13)	O1—B2	1.388 (4)
Dy1—O3^iii	2.326 (2)	B1—O2	1.3866 (13)
Dy1—O3^iv	2.3260 (16)	B1—O2^ix	1.387 (2)
Dy1—O3^v	2.3260 (13)	B1—O2^x	1.387 (2)
Dy1—O3^vi	2.326 (2)	O3—B2^xi	1.364 (6)
Al1—Al1^vii	2.9992 (7)
O3^i—Dy1—O3^ii	89.16 (6)	O3^iv—Dy1—O3^v	89.16 (6)
O3^i—Dy1—O3^iii	89.16 (6)	O3^iv—Dy1—O3^vi	89.16 (6)
O3^i—Dy1—O3^iv	119.78 (5)	O3^v—Dy1—O3^vi	89.16 (6)
O3^i—Dy1—O3^v	145.03 (7)	Al1^vii—Al1—Al1^viii	118.02 (3)
O3^i—Dy1—O3^vi	73.33 (6)	O2—B1—O2^ix	120.00 (13)
O3^ii—Dy1—O3^iii	89.16 (6)	O2—B1—O2^x	120.00 (13)
O3^ii—Dy1—O3^iv	145.03 (7)	O2^ix—B1—O2^x	120.00 (13)
O3^ii—Dy1—O3^v	73.33 (5)	Dy1^xii—O3—B2^xi	105.29 (15)
O3^ii—Dy1—O3^vi	119.78 (7)	O1—B2—O3^xiii	117.3 (4)
O3^iii—Dy1—O3^iv	73.33 (6)	O1—B2—O3^xiv	117.3 (4)
O3^iii—Dy1—O3^v	119.78 (7)	O3^xiii—B2—O3^xiv	125.4 (3)
O3^iii—Dy1—O3^vi	145.03 (5)

Symmetry codes: (i) x−1/3, y+1/3, z+1/3; (ii) −y−1/3, x−y−2/3, z+1/3; (iii) −x+y+2/3, −x+1/3, z+1/3; (iv) y+1/3, x−1/3, −z−1/3; (v) x−y−2/3, −y−1/3, −z−1/3; (vi) −x+1/3, −x+y+2/3, −z−1/3; (vii) −y+2/3, x−y−2/3, z+1/3; (viii) −x+y+4/3, −x+2/3, z−1/3; (ix) −y+1, x−y, z; (x) −x+y+1, −x+1, z; (xi) x−2/3, y−1/3, z−1/3; (xii) x+1/3, y−1/3, z−1/3; (xiii) x+2/3, y+1/3, z+1/3; (xiv) y+1, x, −z.

Holmium trialuminium tetrakis(borate) (Ho-borate)

Crystal data

HoAl3(BO3)4	Dx = 4.439 Mg m^−3
Mr = 481.1	Mo Kα radiation, λ = 0.71075 Å
Trigonal, R32	Cell parameters from 5662 reflections
Hall symbol: R 3 2"	θ = 3.8–30.5°
a = 9.2832 (3) Å	µ = 11.45 mm^−1
c = 7.2345 (3) Å	T = 100 K
V = 539.93 (3) Å^3	Hexagonal prism, light pink
Z = 3	0.05 × 0.05 × 0.03 mm
F(000) = 666

Data collection

Bruker D8 QUEST CMOS area detector diffractometer	381 reflections with I > 2σ(I)
Radiation source: X-ray tube	Rint = 0.047
φ and ω scans	θmax = 30.5°, θmin = 3.8°
Absorption correction: multi-scan (SADABS; Krause et al., 2015)	h = −13→13
Tmin = 0.570, Tmax = 0.709	k = −13→12
5662 measured reflections	l = −10→10
381 independent reflections

Refinement

Refinement on F	Primary atom site location: iterative
R[F > 3σ(F)] = 0.012	Weighting scheme based on measured s.u.'s w = 1/(σ^2(F) + 0.0001F^2)
wR(F) = 0.015	(Δ/σ)max = 0.036
S = 1.08	Δρmax = 0.54 e Å^−3
381 reflections	Δρmin = −0.65 e Å^−3
35 parameters	Absolute structure: The crystal had chiral structure. Data was refined with inversion twinning in JANA2006, and the twin ratio was 0.558(12):0.442(12).
0 restraints	Absolute structure parameter: 0.442 (12)
0 constraints

Special details

Refinement. Data was refined with inversion twinning, and the twin ratio was 0.558 (12):0.442 (12).

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

	x	y	z	Uiso*/Ueq
Ho1	0	0	0	0.01041 (7)
Al1	0.55519 (15)	0	0	0.0062 (3)
B1	0.666667	0.333333	−0.166667	0.0090 (12)
O1	0.7428 (5)	0.0762 (5)	0.166667	0.0123 (14)
O3	0.3668 (3)	−0.1161 (3)	−0.1461 (3)	0.0101 (7)
O2	0.8155 (3)	0.4822 (3)	−0.166667	0.0094 (8)
B2	0.8911 (8)	0.2245 (8)	0.166667	0.0105 (16)

Atomic displacement parameters (Ų)

	U^11	U^22	U^33	U^12	U^13	U^23
Ho1	0.00996 (9)	0.00996 (9)	0.01130 (10)	0.00498 (4)	0	0
Al1	0.0058 (4)	0.0056 (5)	0.0071 (5)	0.0028 (2)	−0.00023 (15)	−0.0005 (3)
B1	0.0105 (15)	0.0105 (15)	0.0060 (18)	0.0053 (8)	0	0
O1	0.0107 (17)	0.0107 (17)	0.0140 (16)	0.0044 (17)	−0.0021 (7)	0.0021 (7)
O3	0.0100 (10)	0.0098 (9)	0.0106 (7)	0.0050 (7)	−0.0004 (6)	−0.0009 (7)
O2	0.0078 (9)	0.0078 (9)	0.0119 (10)	0.0033 (11)	0.0000 (5)	0.0000 (5)
B2	0.0131 (18)	0.0131 (18)	0.0090 (15)	0.009 (2)	0.0006 (9)	−0.0006 (9)

Geometric parameters (Å, º)

Ho1—O3^i	2.318 (3)	B1—O2	1.382 (2)
Ho1—O3^ii	2.318 (2)	B1—O2^vii	1.382 (4)
Ho1—O3^iii	2.318 (3)	B1—O2^viii	1.382 (4)
Ho1—O3^iv	2.318 (3)	O1—B2	1.377 (6)
Ho1—O3^v	2.318 (2)	O3—B2^ix	1.364 (9)
Ho1—O3^vi	2.318 (3)
O3^i—Ho1—O3^ii	89.28 (9)	O3^iii—Ho1—O3^vi	144.97 (7)
O3^i—Ho1—O3^iii	89.28 (9)	O3^iv—Ho1—O3^v	89.28 (9)
O3^i—Ho1—O3^iv	119.73 (7)	O3^iv—Ho1—O3^vi	89.28 (9)
O3^i—Ho1—O3^v	144.97 (12)	O3^v—Ho1—O3^vi	89.28 (9)
O3^i—Ho1—O3^vi	73.16 (9)	O2—B1—O2^vii	120.0 (2)
O3^ii—Ho1—O3^iii	89.28 (9)	O2—B1—O2^viii	120.0 (2)
O3^ii—Ho1—O3^iv	144.97 (12)	O2^vii—B1—O2^viii	120.0 (2)
O3^ii—Ho1—O3^v	73.16 (8)	Ho1^x—O3—B2^ix	105.5 (2)
O3^ii—Ho1—O3^vi	119.73 (11)	O1—B2—O3^xi	117.4 (7)
O3^iii—Ho1—O3^iv	73.16 (9)	O1—B2—O3^xii	117.4 (7)
O3^iii—Ho1—O3^v	119.73 (11)	O3^xi—B2—O3^xii	125.3 (4)

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