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The crystal structure of tristrontium trigallium tetraborate oxide hydro­xide has been determined by X-ray diffraction using a crystal grown by hydro­thermal crystallization of a strontium gallo-borate glass. It represents a new orthoborate structure type built of complex layers formed by BO3 triangles sharing corners with Ga2O7 tetrahedral dimers and GaO4OH square pyramids. The Sr atoms occupy both inter- and intralayer sites.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100009021/br1297sup1.cif
Contains datablocks I, hsp1

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100009021/br1297Isup2.hkl
Contains datablock I

Computing details top

Data collection: SMART (Siemens, 1996); cell refinement: SAINT (Siemens, 1996); data reduction: SAINT; program(s) used to solve structure: SHELXS86 (Sheldrick, 1990); program(s) used to refine structure: SHELXL93 (Sheldrick, 1993); molecular graphics: XTALDRAW (Bartelmehs & Downs, 1997); software used to prepare material for publication: SHELXL93.

(I) top
Crystal data top
Sr3Ga3(BO3)4O(OH)F(000) = 680
Mr = 740.27Dx = 4.198 Mg m3
Monoclinic, P21/mMo Kα radiation, λ = 0.71073 Å
a = 4.9084 (2) ÅCell parameters from 15160 reflections
b = 13.6795 (7) Åθ = 2.3–36.4°
c = 9.0482 (4) ŵ = 20.45 mm1
β = 105.414 (1)°T = 299 K
V = 585.68 (5) Å3Prism, colourless
Z = 20.09 × 0.08 × 0.05 mm
Data collection top
Siemens SMART 1K CCD area detector + Siemens P4
diffractometer
2838 independent reflections
Radiation source: rotating anode2232 reflections with I > 2σ(I)
Graphite monochromatorRint = 0.050
Detector resolution: 819.2 pixels mm-1θmax = 36.4°, θmin = 2.3°
area detector scansh = 88
Absorption correction: multi-scan
(Sheldrick, 1996)
k = 1822
Tmin = 0.161, Tmax = 0.360l = 1514
15160 measured reflections
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.035Hydrogen site location: inferred from neighbouring sites
wR(F2) = 0.074Only H-atom coordinates refined
S = 1.06 w = 1/[σ2(Fo2) + (0.0425P)2]
where P = (Fo2 + 2Fc2)/3
2835 reflections(Δ/σ)max = 0.040
117 parametersΔρmax = 1.00 e Å3
0 restraintsΔρmin = 1.85 e Å3
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
Sr10.38534 (6)0.44853 (2)0.29571 (3)0.01081 (7)
Sr20.52609 (10)0.25000.62463 (5)0.01287 (9)
Ga10.07776 (11)0.25000.30908 (5)0.00971 (10)
Ga20.16202 (8)0.37189 (2)0.13029 (4)0.01025 (8)
B10.0043 (8)0.3974 (2)0.5646 (4)0.0096 (6)
B20.2546 (8)0.3787 (3)0.0336 (4)0.0119 (6)
H0.515 (16)0.235 (7)0.225 (9)0.020*0.50
O10.1115 (5)0.3469 (2)0.4602 (3)0.0119 (4)
O20.2001 (5)0.4363 (2)0.6957 (3)0.0142 (4)
O30.4647 (5)0.3850 (2)0.0366 (3)0.0152 (4)
O40.4615 (7)0.25000.3096 (4)0.0130 (6)
O50.1825 (6)0.4056 (2)0.0994 (3)0.0195 (5)
O60.0533 (5)0.3488 (2)0.1587 (3)0.0153 (4)
O70.1280 (10)0.25000.2127 (4)0.0219 (8)
O80.2757 (5)0.4077 (2)0.5506 (3)0.0128 (4)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Sr10.01031 (13)0.01163 (12)0.01008 (12)0.00155 (10)0.00199 (10)0.00006 (9)
Sr20.0099 (2)0.0127 (2)0.0154 (2)0.0000.00224 (15)0.000
Ga10.0080 (2)0.0110 (2)0.0098 (2)0.0000.0019 (2)0.000
Ga20.0089 (2)0.01202 (14)0.00963 (15)0.00001 (12)0.00206 (12)0.00019 (11)
B10.0093 (14)0.0108 (12)0.0080 (13)0.0006 (11)0.0013 (11)0.0013 (11)
B20.013 (2)0.0118 (13)0.0108 (14)0.0009 (12)0.0036 (12)0.0000 (11)
O10.0107 (11)0.0127 (9)0.0131 (10)0.0011 (8)0.0048 (8)0.0015 (8)
O20.0140 (11)0.0182 (10)0.0102 (10)0.0062 (9)0.0032 (8)0.0006 (8)
O30.0092 (11)0.0255 (11)0.0105 (10)0.0013 (9)0.0019 (8)0.0002 (9)
O40.0074 (15)0.0177 (14)0.0131 (15)0.0000.0015 (12)0.000
O50.0138 (12)0.0332 (14)0.0136 (11)0.0078 (11)0.0071 (9)0.0113 (10)
O60.0110 (11)0.0202 (10)0.0132 (10)0.0029 (9)0.0003 (9)0.0059 (9)
O70.035 (2)0.0132 (14)0.017 (2)0.0000.007 (2)0.000
O80.0082 (10)0.0174 (10)0.0125 (10)0.0024 (8)0.0020 (8)0.0010 (8)
Geometric parameters (Å, º) top
Sr1—O8i2.522 (2)Ga2—O71.816 (2)
Sr1—O8ii2.547 (2)Ga2—O31.824 (2)
Sr1—O2iii2.559 (2)Ga2—O51.844 (3)
Sr1—O62.572 (3)Ga2—O2xi1.856 (2)
Sr1—O32.625 (2)Ga2—Sr2xi3.6052 (5)
Sr1—O12.649 (2)Ga2—Sr1iv3.6546 (5)
Sr1—O5iv2.681 (2)Ga2—Sr2xii3.7096 (6)
Sr1—O4i2.8118 (10)Ga2—Sr1xiii3.8703 (5)
Sr1—O2ii3.296 (3)B1—O81.354 (4)
Sr1—B1ii3.314 (3)B1—O11.383 (4)
Sr1—B1i3.422 (3)B1—O21.417 (4)
Sr1—B2i3.448 (4)B1—Sr2x3.248 (3)
Sr2—O8i2.529 (2)B1—Sr1ii3.314 (3)
Sr2—O8v2.529 (2)B1—Sr1x3.422 (3)
Sr2—O1vi2.550 (2)B2—O61.353 (4)
Sr2—O12.550 (2)B2—O3x1.388 (4)
Sr2—O7vii2.741 (4)B2—O51.391 (4)
Sr2—O4i2.868 (4)B2—Sr1x3.448 (4)
Sr2—O7viii2.930 (5)O2—Ga2vii1.856 (2)
Sr2—O2vi3.165 (3)O2—Sr1iii2.559 (2)
Sr2—O23.165 (3)O2—Sr1ii3.296 (3)
Sr2—B1vi3.191 (3)O3—B2i1.388 (4)
Sr2—B13.191 (3)O4—Sr1ix2.8118 (10)
Sr2—B1i3.248 (3)O4—Sr1x2.8118 (10)
Ga1—O41.885 (4)O4—Sr2x2.868 (4)
Ga1—O6vi1.944 (2)O5—Sr1iv2.681 (2)
Ga1—O61.944 (2)O5—Sr2xii3.303 (3)
Ga1—O11.953 (2)O7—Ga2vi1.816 (2)
Ga1—O1vi1.953 (2)O7—Sr2xi2.741 (4)
Ga1—Sr1vi3.5642 (4)O7—Sr2xii2.930 (5)
Ga1—Sr1ix3.7637 (5)O8—Sr1x2.522 (2)
Ga1—Sr1x3.7637 (5)O8—Sr2x2.529 (2)
Ga1—Sr2x3.8580 (7)O8—Sr1ii2.547 (2)
O8i—Sr1—O8ii81.68 (8)O1—Ga1—Sr146.96 (7)
O8i—Sr1—O2iii77.43 (8)O1vi—Ga1—Sr1110.60 (7)
O8ii—Sr1—O2iii77.87 (8)Sr2—Ga1—Sr167.737 (10)
O8i—Sr1—O6126.01 (7)O4—Ga1—Sr1vi130.305 (9)
O8ii—Sr1—O6113.65 (8)O6vi—Ga1—Sr1vi44.59 (7)
O2iii—Sr1—O6153.95 (8)O6—Ga1—Sr1vi110.33 (8)
O8i—Sr1—O3121.68 (8)O1—Ga1—Sr1vi110.60 (7)
O8ii—Sr1—O3147.82 (8)O1vi—Ga1—Sr1vi46.96 (7)
O2iii—Sr1—O385.73 (8)Sr2—Ga1—Sr1vi67.737 (10)
O6—Sr1—O372.40 (8)Sr1—Ga1—Sr1vi99.28 (2)
O8i—Sr1—O171.34 (8)O4—Ga1—Sr1ix46.245 (9)
O8ii—Sr1—O183.45 (7)O6vi—Ga1—Sr1ix69.44 (8)
O2iii—Sr1—O1145.53 (7)O6—Ga1—Sr1ix130.71 (8)
O6—Sr1—O160.51 (7)O1—Ga1—Sr1ix135.32 (7)
O3—Sr1—O1123.08 (7)O1vi—Ga1—Sr1ix74.43 (7)
O8i—Sr1—O5iv144.01 (8)Sr2—Ga1—Sr1ix117.169 (11)
O8ii—Sr1—O5iv72.06 (8)Sr1—Ga1—Sr1ix174.97 (2)
O2iii—Sr1—O5iv73.39 (8)Sr1vi—Ga1—Sr1ix84.061 (7)
O6—Sr1—O5iv87.67 (8)O4—Ga1—Sr1x46.245 (9)
O3—Sr1—O5iv76.82 (8)O6vi—Ga1—Sr1x130.71 (8)
O1—Sr1—O5iv127.46 (8)O6—Ga1—Sr1x69.44 (8)
O8i—Sr1—O4i69.02 (9)O1—Ga1—Sr1x74.43 (7)
O8ii—Sr1—O4i144.49 (9)O1vi—Ga1—Sr1x135.32 (7)
O2iii—Sr1—O4i113.11 (9)Sr2—Ga1—Sr1x117.169 (11)
O6—Sr1—O4i71.88 (9)Sr1—Ga1—Sr1x84.061 (7)
O3—Sr1—O4i67.58 (9)Sr1vi—Ga1—Sr1x174.97 (2)
O1—Sr1—O4i68.75 (8)Sr1ix—Ga1—Sr1x92.369 (14)
O5iv—Sr1—O4i142.77 (10)O4—Ga1—Sr2x45.39 (11)
O8i—Sr1—O2ii116.85 (7)O6vi—Ga1—Sr2x130.92 (8)
O8ii—Sr1—O2ii46.05 (7)O6—Ga1—Sr2x130.92 (8)
O2iii—Sr1—O2ii113.33 (8)O1—Ga1—Sr2x73.83 (7)
O6—Sr1—O2ii68.99 (7)O1vi—Ga1—Sr2x73.83 (7)
O3—Sr1—O2ii121.10 (7)Sr2—Ga1—Sr2x83.182 (14)
O1—Sr1—O2ii70.25 (6)Sr1—Ga1—Sr2x118.460 (10)
O5iv—Sr1—O2ii59.14 (7)Sr1vi—Ga1—Sr2x118.460 (10)
O4i—Sr1—O2ii133.25 (8)Sr1ix—Ga1—Sr2x62.449 (9)
O8i—Sr1—B1ii95.70 (8)Sr1x—Ga1—Sr2x62.449 (9)
O8ii—Sr1—B1ii22.13 (8)O7—Ga2—O3113.31 (15)
O2iii—Sr1—B1ii97.57 (8)O7—Ga2—O5107.7 (2)
O6—Sr1—B1ii91.55 (9)O3—Ga2—O5115.35 (11)
O3—Sr1—B1ii142.08 (8)O7—Ga2—O2xi96.10 (13)
O1—Sr1—B1ii71.89 (7)O3—Ga2—O2xi114.34 (11)
O5iv—Sr1—B1ii68.21 (8)O5—Ga2—O2xi108.22 (11)
O4i—Sr1—B1ii140.52 (9)O7—Ga2—Sr2xi47.87 (13)
O2ii—Sr1—B1ii24.75 (7)O3—Ga2—Sr2xi97.28 (8)
O8i—Sr1—B1i19.81 (8)O5—Ga2—Sr2xi146.42 (9)
O8ii—Sr1—B1i92.65 (8)O2xi—Ga2—Sr2xi61.29 (8)
O2iii—Sr1—B1i63.62 (8)O7—Ga2—Sr1iv118.15 (13)
O6—Sr1—B1i134.89 (8)O3—Ga2—Sr1iv128.42 (8)
O3—Sr1—B1i104.65 (8)O5—Ga2—Sr1iv44.77 (7)
O1—Sr1—B1i88.88 (8)O2xi—Ga2—Sr1iv64.05 (8)
O5iv—Sr1—B1i136.59 (8)Sr2xi—Ga2—Sr1iv119.316 (12)
O4i—Sr1—B1i66.08 (9)O7—Ga2—Sr2xii51.02 (14)
O2ii—Sr1—B1i134.09 (7)O3—Ga2—Sr2xii155.48 (8)
B1ii—Sr1—B1i110.62 (7)O5—Ga2—Sr2xii62.82 (9)
O8i—Sr1—B2i103.51 (8)O2xi—Ga2—Sr2xii87.97 (8)
O8ii—Sr1—B2i144.16 (8)Sr2xi—Ga2—Sr2xii84.280 (11)
O2iii—Sr1—B2i69.05 (8)Sr1iv—Ga2—Sr2xii69.337 (9)
O6—Sr1—B2i92.18 (8)O7—Ga2—Sr1129.04 (11)
O3—Sr1—B2i21.41 (8)O3—Ga2—Sr136.33 (8)
O1—Sr1—B2i132.10 (8)O5—Ga2—Sr179.01 (8)
O5iv—Sr1—B2i85.32 (8)O2xi—Ga2—Sr1130.69 (7)
O4i—Sr1—B2i65.38 (9)Sr2xi—Ga2—Sr1133.150 (13)
O2ii—Sr1—B2i139.29 (7)Sr1iv—Ga2—Sr1102.066 (10)
B1ii—Sr1—B2i153.09 (8)Sr2xii—Ga2—Sr1133.569 (13)
B1i—Sr1—B2i84.95 (9)O7—Ga2—Sr1xiii115.05 (13)
O8i—Sr2—O8v117.09 (10)O3—Ga2—Sr1xiii80.37 (8)
O8i—Sr2—O1vi126.33 (7)O5—Ga2—Sr1xiii122.92 (8)
O8v—Sr2—O1vi72.87 (8)O2xi—Ga2—Sr1xiii34.24 (8)
O8i—Sr2—O172.87 (8)Sr2xi—Ga2—Sr1xiii68.059 (9)
O8v—Sr2—O1126.33 (7)Sr1iv—Ga2—Sr1xiii81.375 (9)
O1vi—Sr2—O162.64 (10)Sr2xii—Ga2—Sr1xiii122.171 (12)
O8i—Sr2—O7vii121.43 (5)Sr1—Ga2—Sr1xiii100.011 (10)
O8v—Sr2—O7vii121.43 (5)O8—B1—O1123.3 (3)
O1vi—Sr2—O7vii75.00 (9)O8—B1—O2119.0 (3)
O1—Sr2—O7vii75.00 (9)O1—B1—O2117.6 (3)
O8i—Sr2—O4i68.00 (6)O8—B1—Sr2146.2 (2)
O8v—Sr2—O4i68.00 (6)O1—B1—Sr250.69 (15)
O1vi—Sr2—O4i69.16 (8)O2—B1—Sr276.1 (2)
O1—Sr2—O4i69.16 (8)O8—B1—Sr2x47.13 (15)
O7vii—Sr2—O4i137.76 (11)O1—B1—Sr2x103.2 (2)
O8i—Sr2—O7viii74.06 (6)O2—B1—Sr2x116.9 (2)
O8v—Sr2—O7viii74.06 (6)Sr2—B1—Sr2x99.35 (9)
O1vi—Sr2—O7viii146.60 (6)O8—B1—Sr1ii45.15 (15)
O1—Sr2—O7viii146.60 (6)O1—B1—Sr1ii160.3 (2)
O7vii—Sr2—O7viii119.86 (13)O2—B1—Sr1ii76.9 (2)
O4i—Sr2—O7viii102.38 (10)Sr2—B1—Sr1ii148.82 (11)
O8i—Sr2—O2vi172.58 (7)Sr2x—B1—Sr1ii79.34 (8)
O8v—Sr2—O2vi67.53 (7)O8—B1—Sr1x39.15 (14)
O1vi—Sr2—O2vi48.07 (7)O1—B1—Sr1x92.5 (2)
O1—Sr2—O2vi99.73 (7)O2—B1—Sr1x142.6 (2)
O7vii—Sr2—O2vi54.53 (4)Sr2—B1—Sr1x140.44 (11)
O4i—Sr2—O2vi110.34 (6)Sr2x—B1—Sr1x72.62 (7)
O7viii—Sr2—O2vi113.26 (6)Sr1ii—B1—Sr1x69.38 (7)
O8i—Sr2—O267.53 (7)O6—B2—O3x120.7 (3)
O8v—Sr2—O2172.58 (7)O6—B2—O5120.4 (3)
O1vi—Sr2—O299.73 (7)O3x—B2—O5118.9 (3)
O1—Sr2—O248.07 (7)O6—B2—Sr1x84.4 (2)
O7vii—Sr2—O254.53 (4)O3x—B2—Sr1x43.67 (15)
O4i—Sr2—O2110.34 (6)O5—B2—Sr1x144.8 (2)
O7viii—Sr2—O2113.26 (6)B1—O1—Ga1128.4 (2)
O2vi—Sr2—O2107.26 (9)B1—O1—Sr2104.5 (2)
O8i—Sr2—B1vi147.34 (8)Ga1—O1—Sr2102.30 (9)
O8v—Sr2—B1vi76.33 (8)B1—O1—Sr1117.6 (2)
O1vi—Sr2—B1vi24.81 (8)Ga1—O1—Sr1100.43 (9)
O1—Sr2—B1vi75.48 (8)Sr2—O1—Sr198.94 (8)
O7vii—Sr2—B1vi55.73 (8)B1—O2—Ga2vii109.5 (2)
O4i—Sr2—B1vi93.38 (8)B1—O2—Sr1iii127.8 (2)
O7viii—Sr2—B1vi137.92 (7)Ga2vii—O2—Sr1iii121.67 (11)
O2vi—Sr2—B1vi25.76 (7)B1—O2—Sr278.1 (2)
O2—Sr2—B1vi96.72 (8)Ga2vii—O2—Sr287.74 (9)
O8i—Sr2—B176.33 (8)Sr1iii—O2—Sr293.50 (8)
O8v—Sr2—B1147.34 (8)B1—O2—Sr1ii78.3 (2)
O1vi—Sr2—B175.48 (8)Ga2vii—O2—Sr1ii85.53 (9)
O1—Sr2—B124.81 (8)Sr1iii—O2—Sr1ii113.33 (8)
O7vii—Sr2—B155.73 (8)Sr2—O2—Sr1ii151.75 (8)
O4i—Sr2—B193.38 (8)B2i—O3—Ga2124.9 (2)
O7viii—Sr2—B1137.92 (7)B2i—O3—Sr1114.9 (2)
O2vi—Sr2—B196.72 (8)Ga2—O3—Sr1119.36 (11)
O2—Sr2—B125.76 (7)H—O4—Ga194 (6)
B1vi—Sr2—B178.39 (12)H—O4—Sr1ix71 (7)
O8i—Sr2—B1i23.09 (8)Ga1—O4—Sr1ix104.80 (7)
O8v—Sr2—B1i98.01 (8)H—O4—Sr1x102 (7)
O1vi—Sr2—B1i136.49 (8)Ga1—O4—Sr1x104.80 (7)
O1—Sr2—B1i94.58 (8)Sr1ix—O4—Sr1x149.97 (14)
O7vii—Sr2—B1i137.72 (7)H—O4—Sr2x154 (6)
O4i—Sr2—B1i68.07 (8)Ga1—O4—Sr2x106.71 (15)
O7viii—Sr2—B1i53.61 (8)Sr1ix—O4—Sr2x88.18 (8)
O2vi—Sr2—B1i163.92 (8)Sr1x—O4—Sr2x88.18 (8)
O2—Sr2—B1i87.77 (7)B2—O5—Ga2121.3 (2)
B1vi—Sr2—B1i161.26 (12)B2—O5—Sr1iv129.4 (2)
B1—Sr2—B1i99.35 (9)Ga2—O5—Sr1iv106.26 (10)
O4—Ga1—O6vi104.43 (11)B2—O5—Sr2xii109.0 (2)
O4—Ga1—O6104.43 (11)Ga2—O5—Sr2xii87.40 (9)
O6vi—Ga1—O688.1 (2)Sr1iv—O5—Sr2xii88.22 (7)
O4—Ga1—O1106.75 (11)B2—O6—Ga1128.9 (2)
O6vi—Ga1—O1148.81 (11)B2—O6—Sr1125.1 (2)
O6—Ga1—O184.93 (10)Ga1—O6—Sr1103.35 (10)
O4—Ga1—O1vi106.75 (11)Ga2—O7—Ga2vi133.3 (2)
O6vi—Ga1—O1vi84.93 (10)Ga2—O7—Sr2xi102.70 (15)
O6—Ga1—O1vi148.81 (11)Ga2vi—O7—Sr2xi102.70 (15)
O1—Ga1—O1vi85.49 (14)Ga2—O7—Sr2xii100.17 (15)
O4—Ga1—Sr2128.57 (11)Ga2vi—O7—Sr2xii100.17 (15)
O6vi—Ga1—Sr2111.82 (7)Sr2xi—O7—Sr2xii119.86 (13)
O6—Ga1—Sr2111.82 (7)B1—O8—Sr1x121.0 (2)
O1—Ga1—Sr244.94 (7)B1—O8—Sr2x109.8 (2)
O1vi—Ga1—Sr244.94 (7)Sr1x—O8—Sr2x102.95 (8)
O4—Ga1—Sr1130.305 (9)B1—O8—Sr1ii112.7 (2)
O6vi—Ga1—Sr1110.33 (8)Sr1x—O8—Sr1ii98.32 (8)
O6—Ga1—Sr144.59 (7)Sr2x—O8—Sr1ii111.22 (9)
Symmetry codes: (i) x+1, y, z; (ii) x, y+1, z+1; (iii) x+1, y+1, z+1; (iv) x, y+1, z; (v) x+1, y+1/2, z; (vi) x, y+1/2, z; (vii) x, y, z+1; (viii) x+1, y, z+1; (ix) x1, y+1/2, z; (x) x1, y, z; (xi) x, y, z1; (xii) x1, y, z1; (xiii) x+1, y+1, z.
 

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