Buy article online - an online subscription or single-article purchase is required to access this article.
Download citation
Download citation
link to html
Crystals of KAlSiO4-O1 (potassium aluminium silicate) were synthesized using a flux method and analysed utilizing single-crystal X-ray diffraction and electron microprobe analysis. Both methods confirm that the crystals are nonstoichiometric according to K1-xAl1-xSi1+xO4 with x = 0.04 (1). KAlSiO4-O1 is closely related to the stuffed derivatives of tridymite, although the topology of the Si/Al-ordered framework is different. Six-membered rings of UUDDUD and UUUDDD (U = up and D = down; ratio 2:1) configurations are present in layers parallel to the ab plane. In contrast, the framework of tridymite exhibits UDUDUD rings. The crystals are affected by inversion, pseudo-ortho­rhom­bic and pseudo-hexa­gonal twinning.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270113006069/qs3022sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270113006069/qs3022Isup2.hkl
Contains datablock I

Computing details top

Data collection: APEX2 (Bruker, 2011); cell refinement: SAINT (Bruker, 2011); data reduction: SAINT (Bruker, 2011); program(s) used to solve structure: SIR97 (Altomare et al., 1999); program(s) used to refine structure: JANA2006 (Petříček et al., 2006); molecular graphics: DIAMOND (Brandenburg & Putz, 2005); software used to prepare material for publication: publCIF (Westrip, 2010).

Potassium aluminium silicate top
Crystal data top
KAlSiO4F(000) = 936
Mr = 158.2Dx = 2.597 Mg m3
Monoclinic, P21Mo Kα radiation, λ = 0.71073 Å
Hall symbol: P 2ybCell parameters from 31861 reflections
a = 15.6553 (2) Åθ = 2.4–47.5°
b = 9.0565 (1) ŵ = 1.7 mm1
c = 8.5568 (1) ÅT = 293 K
β = 90.017 (1)°Plate, colourless
V = 1213.20 (2) Å30.5 × 0.4 × 0.1 mm
Z = 12
Data collection top
Bruker APEXII area-detector
diffractometer
20167 independent reflections
Radiation source: X-ray tube18282 reflections with I > 3σ(I)
Graphite monochromatorRint = 0.018
ω scansθmax = 47.5°, θmin = 2.4°
Absorption correction: multi-scan
(SADABS; Bruker, 2011)
h = 2532
Tmin = 0.604, Tmax = 0.749k = 1818
35192 measured reflectionsl = 1717
Refinement top
Refinement on F1 constraint
R[F > 3σ(F)] = 0.040Weighting scheme based on measured s.u.'s w = 1/(σ2(F) + 0.000625F2)
wR(F) = 0.055(Δ/σ)max = 0.017
S = 1.44Δρmax = 1.82 e Å3
20167 reflectionsΔρmin = 0.63 e Å3
389 parametersAbsolute structure: Flack (1983), with 8056 Friedel pairs
0 restraintsAbsolute structure parameter: 0.32 (2)
Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/UeqOcc. (<1)
K10.29498 (3)0.03227 (6)0.24888 (11)0.02487 (11)0.983 (2)
K20.20979 (3)0.02900 (5)0.74823 (9)0.02285 (10)0.989 (2)
K30.06023 (4)0.00379 (5)0.75172 (11)0.02664 (13)0.977 (2)
K40.10788 (4)0.01824 (8)0.25179 (14)0.02846 (15)0.892 (2)
K50.39711 (3)0.01452 (5)0.75160 (9)0.01702 (8)0.999 (2)
K60.45263 (3)0.00776 (5)0.25163 (11)0.01884 (9)0.909 (2)
Si10.27484 (5)0.34492 (7)0.55560 (7)0.00732 (11)
Al10.27580 (5)0.34424 (9)0.06512 (8)0.00781 (14)
Al20.11335 (5)0.16717 (9)0.43553 (8)0.00704 (13)
Si20.11319 (5)0.16915 (8)0.05446 (7)0.00750 (12)
Si30.05474 (4)0.33463 (8)0.55244 (7)0.00713 (12)
Al30.05485 (5)0.33616 (9)0.06213 (9)0.00798 (14)
Al40.23183 (5)0.17634 (9)0.56483 (8)0.00775 (14)
Si40.23077 (5)0.17781 (8)0.05826 (7)0.00794 (12)
Si50.40085 (5)0.32250 (8)0.44168 (8)0.00776 (12)
Al50.40016 (6)0.32430 (10)0.06499 (8)0.00892 (15)
Al60.56359 (5)0.15606 (9)0.56259 (9)0.00766 (14)
Si60.56392 (5)0.15599 (8)0.05692 (7)0.00753 (12)
O10.20725 (15)0.2119 (2)0.5355 (2)0.0154 (4)
O20.19964 (15)0.2072 (3)0.0378 (3)0.0175 (4)
O30.03264 (13)0.2972 (3)0.4640 (3)0.0161 (4)
O40.04267 (14)0.2927 (3)0.0266 (3)0.0156 (4)
O50.12681 (16)0.2121 (3)0.5055 (2)0.0157 (5)
O60.13258 (16)0.2082 (3)0.0074 (2)0.0146 (4)
O70.30109 (13)0.2885 (3)0.4590 (2)0.0151 (4)
O80.29270 (13)0.2808 (3)0.0456 (2)0.0151 (4)
O90.45595 (14)0.1986 (3)0.5303 (3)0.0153 (4)
O100.46470 (13)0.1926 (3)0.0242 (3)0.0145 (4)
O110.63190 (16)0.2905 (3)0.4879 (2)0.0144 (4)
O120.62761 (15)0.2811 (3)0.0140 (2)0.0130 (4)
O130.08350 (18)0.0042 (2)0.5084 (3)0.0164 (5)
O140.08040 (17)0.0099 (2)0.0098 (2)0.0140 (5)
O150.24615 (15)0.0117 (2)0.5420 (2)0.0155 (4)
O160.25041 (15)0.0039 (2)0.0347 (2)0.0156 (4)
O170.58120 (16)0.0177 (2)0.4779 (2)0.0130 (4)
O180.58343 (15)0.0032 (2)0.0224 (2)0.0123 (4)
O190.28296 (9)0.38970 (16)0.73883 (19)0.0142 (3)
O200.13679 (9)0.15920 (17)0.23818 (17)0.0148 (3)
O210.03799 (10)0.33272 (17)0.73902 (19)0.0163 (3)
O220.24583 (10)0.22158 (15)0.7594 (2)0.0161 (3)
O230.42963 (10)0.32083 (17)0.26136 (19)0.0145 (3)
O240.58104 (10)0.14600 (18)0.75997 (19)0.0169 (3)
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
K10.01753 (17)0.0341 (2)0.02296 (18)0.00664 (16)0.0021 (3)0.0003 (3)
K20.0292 (2)0.02448 (19)0.01488 (14)0.01146 (15)0.0006 (3)0.0001 (2)
K30.0468 (3)0.01568 (17)0.01747 (16)0.00974 (18)0.0015 (4)0.0015 (2)
K40.0249 (2)0.0347 (3)0.0257 (2)0.0078 (2)0.0011 (4)0.0004 (4)
K50.02033 (16)0.01732 (14)0.01341 (12)0.00304 (12)0.0017 (2)0.0004 (2)
K60.01846 (17)0.02073 (17)0.01732 (15)0.00470 (14)0.0019 (3)0.0007 (2)
Si10.0082 (2)0.00609 (19)0.00766 (17)0.00071 (19)0.00123 (17)0.00159 (18)
Al10.0070 (3)0.0087 (2)0.0078 (2)0.0001 (2)0.00074 (19)0.0004 (2)
Al20.0068 (3)0.0068 (2)0.00751 (19)0.0001 (2)0.00026 (19)0.0001 (2)
Si20.0075 (2)0.0075 (2)0.00753 (17)0.00045 (19)0.00011 (17)0.00042 (19)
Si30.0067 (2)0.0070 (2)0.00768 (17)0.00021 (19)0.00115 (16)0.00074 (19)
Al30.0072 (3)0.0081 (3)0.0087 (2)0.0007 (2)0.0001 (2)0.0012 (2)
Al40.0069 (3)0.0078 (2)0.0086 (2)0.0014 (2)0.0010 (2)0.0013 (2)
Si40.0081 (2)0.0077 (2)0.00804 (17)0.0002 (2)0.00054 (18)0.00114 (18)
Si50.0069 (2)0.0073 (2)0.00906 (18)0.0006 (2)0.00029 (17)0.00030 (19)
Al50.0095 (3)0.0090 (3)0.0083 (2)0.0008 (3)0.0002 (2)0.0029 (2)
Al60.0081 (3)0.0066 (2)0.0083 (2)0.0002 (2)0.0005 (2)0.0007 (2)
Si60.0077 (2)0.0080 (2)0.00692 (17)0.00015 (19)0.00028 (18)0.00125 (19)
O10.0138 (7)0.0122 (6)0.0203 (7)0.0025 (6)0.0071 (6)0.0010 (6)
O20.0134 (7)0.0203 (8)0.0187 (6)0.0101 (7)0.0064 (6)0.0051 (6)
O30.0103 (6)0.0169 (7)0.0210 (7)0.0041 (6)0.0060 (5)0.0037 (6)
O40.0108 (6)0.0140 (7)0.0220 (7)0.0073 (6)0.0065 (5)0.0021 (6)
O50.0102 (7)0.0165 (8)0.0205 (8)0.0035 (7)0.0037 (5)0.0021 (6)
O60.0095 (7)0.0139 (8)0.0205 (7)0.0027 (6)0.0016 (5)0.0054 (5)
O70.0081 (6)0.0197 (7)0.0176 (6)0.0009 (6)0.0008 (5)0.0060 (6)
O80.0070 (5)0.0203 (7)0.0179 (6)0.0060 (5)0.0012 (5)0.0078 (6)
O90.0104 (6)0.0141 (7)0.0216 (7)0.0013 (6)0.0010 (5)0.0059 (6)
O100.0085 (6)0.0140 (7)0.0211 (6)0.0028 (5)0.0017 (5)0.0064 (6)
O110.0141 (8)0.0144 (7)0.0148 (6)0.0040 (6)0.0057 (5)0.0038 (5)
O120.0121 (7)0.0141 (7)0.0128 (5)0.0072 (6)0.0005 (5)0.0051 (5)
O130.0211 (11)0.0082 (7)0.0198 (8)0.0058 (7)0.0010 (6)0.0011 (5)
O140.0204 (10)0.0102 (7)0.0114 (6)0.0060 (6)0.0004 (5)0.0008 (4)
O150.0201 (8)0.0088 (6)0.0175 (6)0.0030 (5)0.0037 (6)0.0027 (5)
O160.0209 (9)0.0079 (5)0.0179 (6)0.0051 (5)0.0006 (6)0.0026 (5)
O170.0205 (9)0.0069 (5)0.0116 (6)0.0022 (5)0.0008 (5)0.0006 (4)
O180.0201 (9)0.0066 (6)0.0101 (5)0.0011 (5)0.0018 (5)0.0008 (4)
O190.0172 (5)0.0164 (5)0.0088 (4)0.0015 (4)0.0005 (5)0.0026 (5)
O200.0160 (5)0.0208 (5)0.0074 (4)0.0019 (4)0.0007 (4)0.0002 (5)
O210.0195 (5)0.0209 (6)0.0086 (5)0.0009 (5)0.0010 (5)0.0004 (5)
O220.0249 (6)0.0140 (4)0.0095 (4)0.0011 (4)0.0007 (6)0.0013 (5)
O230.0172 (5)0.0174 (5)0.0088 (4)0.0012 (4)0.0009 (5)0.0007 (5)
O240.0241 (6)0.0193 (5)0.0073 (4)0.0027 (5)0.0007 (5)0.0006 (5)
Geometric parameters (Å, º) top
K1—O17i2.793 (2)Al2—O131.736 (2)
K1—O18i2.736 (2)Al2—O201.7298 (16)
K1—O202.7318 (15)Si2—O21.604 (2)
K1—O22ii2.9179 (15)Si2—O41.590 (2)
K2—O12.841 (2)Si2—O141.627 (2)
K2—O2iii2.820 (2)Si2—O201.6173 (16)
K2—O7ii2.814 (2)Si3—O31.600 (2)
K2—O8ii2.786 (2)Si3—O51.633 (3)
K2—O132.858 (3)Si3—O13v1.614 (2)
K2—O14iii2.918 (2)Si3—O211.6179 (18)
K3—O3ii2.664 (2)Al3—O41.750 (2)
K3—O4ii2.707 (2)Al3—O61.744 (3)
K3—O6iii2.993 (2)Al3—O14vi1.736 (2)
K4—O52.808 (2)Al3—O21vii1.7222 (18)
K4—O62.833 (2)Al4—O51.751 (3)
K4—O19ii2.9790 (16)Al4—O71.740 (2)
K4—O21ii2.8361 (17)Al4—O151.728 (2)
K5—O92.856 (2)Al4—O221.7284 (18)
K5—O10iii2.885 (2)Si4—O61.621 (3)
K5—O11iv2.743 (2)Si4—O81.612 (2)
K5—O12iv2.756 (2)Si4—O161.618 (2)
K5—O152.967 (2)Si4—O22vii1.6272 (18)
K5—O16iii2.940 (2)Si5—O71.599 (2)
K6—O102.983 (2)Si5—O91.606 (2)
K6—O172.795 (2)Si5—O17viii1.627 (2)
K6—O182.835 (2)Si5—O231.6073 (17)
K6—O19ii2.8152 (15)Al5—O81.736 (2)
K6—O232.9987 (16)Al5—O101.739 (2)
Si1—O11.613 (2)Al5—O18ix1.751 (2)
Si1—O11i1.646 (3)Al5—O231.7429 (17)
Si1—O15v1.608 (2)Al6—O91.751 (2)
Si1—O191.6243 (17)Al6—O111.742 (3)
Al1—O21.737 (3)Al6—O171.754 (2)
Al1—O12i1.752 (2)Al6—O241.7134 (18)
Al1—O16vi1.725 (2)Si6—O101.613 (2)
Al1—O19vii1.7311 (18)Si6—O121.627 (2)
Al2—O11.748 (2)Si6—O181.622 (2)
Al2—O31.744 (2)Si6—O24vii1.5921 (17)
O17i—K1—O18i89.72 (7)O12i—Al1—O16vi106.32 (11)
O17i—K1—O20136.11 (6)O12i—Al1—O19vii113.32 (9)
O17i—K1—O22ii92.51 (6)O16vi—Al1—O19vii107.18 (9)
O18i—K1—O20131.04 (6)O1—Al2—O3112.61 (11)
O18i—K1—O22ii93.05 (5)O1—Al2—O13104.91 (12)
O20—K1—O22ii99.55 (5)O1—Al2—O20107.99 (9)
O1—K2—O2iii80.38 (6)O3—Al2—O13110.98 (12)
O1—K2—O7ii93.11 (7)O3—Al2—O20108.58 (10)
O1—K2—O8ii152.46 (7)O13—Al2—O20111.75 (10)
O1—K2—O1358.00 (7)O2—Si2—O4111.16 (12)
O1—K2—O14iii110.63 (6)O2—Si2—O14106.87 (13)
O2iii—K2—O7ii152.03 (7)O2—Si2—O20107.33 (10)
O2iii—K2—O8ii94.84 (7)O4—Si2—O14110.74 (13)
O2iii—K2—O13111.55 (7)O4—Si2—O20110.09 (10)
O2iii—K2—O14iii53.74 (7)O14—Si2—O20110.56 (10)
O7ii—K2—O8ii78.40 (6)O3—Si3—O5109.30 (12)
O7ii—K2—O1386.86 (7)O3—Si3—O13v106.12 (13)
O7ii—K2—O14iii150.53 (7)O3—Si3—O21109.02 (10)
O8ii—K2—O13145.61 (7)O5—Si3—O13v110.03 (13)
O8ii—K2—O14iii87.07 (6)O5—Si3—O21110.34 (10)
O13—K2—O14iii91.13 (7)O13v—Si3—O21111.91 (10)
O3ii—K3—O4ii88.46 (7)O4—Al3—O6110.04 (12)
O3ii—K3—O6iii166.68 (7)O4—Al3—O14vi104.55 (12)
O4ii—K3—O6iii89.58 (7)O4—Al3—O21vii106.89 (10)
O5—K4—O6102.19 (7)O6—Al3—O14vi110.25 (12)
O5—K4—O19ii97.25 (6)O6—Al3—O21vii111.11 (9)
O5—K4—O21ii115.74 (7)O14vi—Al3—O21vii113.71 (9)
O6—K4—O19ii97.64 (6)O5—Al4—O7109.03 (11)
O6—K4—O21ii119.41 (7)O5—Al4—O15105.75 (12)
O19ii—K4—O21ii120.57 (5)O5—Al4—O22110.78 (9)
O9—K5—O10iii83.29 (6)O7—Al4—O15115.81 (11)
O9—K5—O11iv89.60 (7)O7—Al4—O22106.49 (9)
O9—K5—O12iv168.91 (7)O15—Al4—O22109.01 (9)
O9—K5—O1581.39 (6)O6—Si4—O8108.92 (11)
O9—K5—O16iii128.74 (6)O6—Si4—O16108.18 (13)
O10iii—K5—O11iv167.52 (7)O6—Si4—O22vii110.67 (10)
O10iii—K5—O12iv90.23 (7)O8—Si4—O16112.34 (12)
O10iii—K5—O15133.53 (6)O8—Si4—O22vii107.51 (10)
O10iii—K5—O16iii80.57 (6)O16—Si4—O22vii109.23 (9)
O11iv—K5—O12iv95.07 (7)O7—Si5—O9110.26 (12)
O11iv—K5—O1554.69 (7)O7—Si5—O17viii107.52 (12)
O11iv—K5—O16iii111.82 (7)O7—Si5—O23111.13 (10)
O12iv—K5—O15109.51 (6)O9—Si5—O17viii109.22 (12)
O12iv—K5—O16iii58.39 (6)O9—Si5—O23107.24 (10)
O15—K5—O16iii75.72 (6)O17viii—Si5—O23111.47 (10)
O10—K6—O17121.48 (6)O8—Al5—O10111.43 (11)
O10—K6—O1853.01 (6)O8—Al5—O18ix107.70 (12)
O10—K6—O19ii106.45 (6)O8—Al5—O23110.16 (9)
O10—K6—O2354.96 (5)O10—Al5—O18ix109.84 (11)
O17—K6—O1887.68 (6)O10—Al5—O23104.86 (10)
O17—K6—O19ii130.47 (6)O18ix—Al5—O23112.89 (9)
O17—K6—O2395.69 (5)O9—Al6—O11112.28 (12)
O18—K6—O19ii134.92 (6)O9—Al6—O17106.46 (12)
O18—K6—O2395.24 (5)O9—Al6—O24108.72 (10)
O19ii—K6—O23102.31 (4)O11—Al6—O17112.29 (11)
O1—Si1—O11i108.71 (12)O11—Al6—O24107.50 (10)
O1—Si1—O15v111.41 (12)O17—Al6—O24109.54 (9)
O1—Si1—O19109.91 (10)O10—Si6—O12112.47 (12)
O11i—Si1—O15v107.85 (12)O10—Si6—O18106.95 (12)
O11i—Si1—O19110.19 (10)O10—Si6—O24vii110.16 (10)
O15v—Si1—O19108.75 (9)O12—Si6—O18110.33 (12)
O2—Al1—O12i107.89 (12)O12—Si6—O24vii107.67 (10)
O2—Al1—O16vi111.96 (11)O18—Si6—O24vii109.25 (10)
O2—Al1—O19vii110.18 (10)
Symmetry codes: (i) x+1, y, z; (ii) x, y+1/2, z+1; (iii) x, y, z+1; (iv) x1, y+1/2, z+1; (v) x, y1/2, z+1; (vi) x, y1/2, z; (vii) x, y, z1; (viii) x1, y1/2, z+1; (ix) x1, y1/2, z.
 

Subscribe to Acta Crystallographica Section C: Structural Chemistry

The full text of this article is available to subscribers to the journal.

If you have already registered and are using a computer listed in your registration details, please email support@iucr.org for assistance.

Buy online

You may purchase this article in PDF and/or HTML formats. For purchasers in the European Community who do not have a VAT number, VAT will be added at the local rate. Payments to the IUCr are handled by WorldPay, who will accept payment by credit card in several currencies. To purchase the article, please complete the form below (fields marked * are required), and then click on `Continue'.
E-mail address* 
Repeat e-mail address* 
(for error checking) 

Format*   PDF (US $40)
   HTML (US $40)
   PDF+HTML (US $50)
In order for VAT to be shown for your country javascript needs to be enabled.

VAT number 
(non-UK EC countries only) 
Country* 
 

Terms and conditions of use
Contact us

Follow Acta Cryst. C
Sign up for e-alerts
Follow Acta Cryst. on Twitter
Follow us on facebook
Sign up for RSS feeds