KInAs2O7, a new diarsenate with the TlInAs2O7 structure type

Schwendtner, K.; Kolitsch, U.

doi:10.1107/S2056989017011318

KInAs₂O₇, a new diarsenate with the TlInAs₂O₇ structure type

The structure of potassium indium diarsenate(V) is isotypic to TlInAs₂O₇ structure type (P $\overline{1}$ , Z = 4) and closely related to the KAlP₂O₇ (P2₁/c) and RbAlAs₂O₇ (P $\overline{1}$ ) structure types. The framework topology of KInAs₂O₇ is built of two symmetrically non-equivalent As₂O₇ groups which share corners with InO₆ octahedra. The K atoms are located in channels extending along [010].

Keywords: crystal structure; KInAs₂O₇; diarsenate.

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Supporting information

	Crystallographic Information File (CIF) https://doi.org/10.1107/S2056989017011318/pk2604sup1.cif Contains datablock I
	Structure factor file (CIF format) https://doi.org/10.1107/S2056989017011318/pk2604Isup2.hkl Contains datablock I

CCDC reference: 1565954

checkCIF report

Key indicators

Single-crystal X-ray study
T = 293 K
Mean (In-O) = 0.002 Å
R factor = 0.019
wR factor = 0.043
Data-to-parameter ratio = 28.9

checkCIF/PLATON results

No syntax errors found



Alert level C
PLAT975_ALERT_2_C Check Calcd Residual Density  1.01A From     O10       0.56 eA-3

Alert level G
PLAT004_ALERT_5_G Polymeric Structure Found with Maximum Dimension          3 Info
PLAT042_ALERT_1_G Calc. and Reported MoietyFormula Strings  Differ     Please Check
PLAT045_ALERT_1_G Calculated and Reported Z Differ by a Factor ...       0.50 Check
PLAT154_ALERT_1_G The s.u.'s on the Cell Angles are Equal ..(Note)       0.03 Degree
PLAT199_ALERT_1_G Reported _cell_measurement_temperature ..... (K)        293 Check
PLAT200_ALERT_1_G Reported   _diffrn_ambient_temperature ..... (K)        293 Check
PLAT395_ALERT_2_G Deviating  X-O-Y  Angle from 120 Deg for  O4          120.0 Degree
PLAT395_ALERT_2_G Deviating  X-O-Y  Angle from 120 Deg for  O11         118.8 Degree
PLAT910_ALERT_3_G Missing # of FCF Reflection(s) Below Theta(Min)           1 Note
PLAT912_ALERT_4_G Missing # of FCF Reflections Above STh/L=  0.600         11 Note

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

   5 ALERT type 1 CIF construction/syntax error, inconsistent or missing data
   3 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
   1 ALERT type 4 Improvement, methodology, query or suggestion
   1 ALERT type 5 Informative message, check

Computing details top

Data collection: COLLECT (Nonius, 2003); cell refinement: SCALEPACK (Otwinowski et al., 2003); data reduction: DENZO and SCALEPACK (Otwinowski et al., 2003); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2016 (Sheldrick, 2015); molecular graphics: DIAMOND (Brandenburg, 2005); software used to prepare material for publication: publCIF (Westrip, 2010).

Potassium indium diarsenate(V) top

Crystal data top

KInAs₂O₇	Z = 4
M_r = 415.76	F(000) = 760
Triclinic, P1	D_x = 4.165 Mg m⁻³
a = 7.712 (2) Å	Mo Kα radiation, λ = 0.71073 Å
b = 8.554 (2) Å	Cell parameters from 5760 reflections
c = 10.461 (2) Å	θ = 2.5–35.0°
α = 88.58 (3)°	µ = 14.09 mm⁻¹
β = 89.82 (3)°	T = 293 K
γ = 73.97 (3)°	Thick tabular, colourless
V = 663.1 (3) Å³	0.15 × 0.10 × 0.09 mm

Data collection top

Nonius KappaCCD single-crystal four-circle diffractometer	5467 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tube	R_int = 0.017
φ and ω scans	θ_max = 35.0°, θ_min = 2.5°
Absorption correction: multi-scan (SCALEPACK; Otwinowski et al., 2003)	h = −12→12
T_min = 0.226, T_max = 0.364	k = −13→13
11497 measured reflections	l = −16→16
5787 independent reflections

Refinement top

Refinement on F²	Primary atom site location: structure-invariant direct methods
Least-squares matrix: full	Secondary atom site location: difference Fourier map
R[F² > 2σ(F²)] = 0.019	w = 1/[σ²(F_o²) + (0.0098P)² + 1.0091P] where P = (F_o² + 2F_c²)/3
wR(F²) = 0.043	(Δ/σ)_max = 0.002
S = 1.16	Δρ_max = 0.91 e Å⁻³
5787 reflections	Δρ_min = −0.80 e Å⁻³
200 parameters	Extinction correction: SHELXL2016 (Sheldrick, 2015), Fc^*=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4
0 restraints	Extinction coefficient: 0.00818 (16)

Special details top

Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å²) top

	x	y	z	U_iso*/U_eq
K1	0.34522 (8)	0.53997 (7)	0.32187 (5)	0.02034 (10)
K2	0.31660 (7)	0.05934 (7)	0.17988 (6)	0.02080 (10)
In1	0.73419 (2)	0.73879 (2)	0.40711 (2)	0.00661 (3)
In2	0.73416 (2)	0.23051 (2)	0.10125 (2)	0.00664 (3)
As1	0.94019 (3)	0.32576 (2)	0.35376 (2)	0.00635 (4)
As2	0.66173 (3)	0.14940 (2)	0.42785 (2)	0.00643 (4)
As3	0.62526 (3)	0.66936 (2)	0.10396 (2)	0.00657 (4)
As4	0.95282 (3)	0.79448 (2)	0.13500 (2)	0.00698 (4)
O1	0.7706 (2)	0.49230 (19)	0.36618 (17)	0.0159 (3)
O2	1.1358 (2)	0.3418 (2)	0.40953 (15)	0.0119 (3)
O3	0.9650 (2)	0.2482 (2)	0.20709 (14)	0.0113 (3)
O4	0.8725 (2)	0.1851 (2)	0.45195 (15)	0.0118 (3)
O5	0.6925 (2)	−0.03518 (19)	0.49288 (15)	0.0126 (3)
O6	0.5122 (2)	0.29000 (18)	0.50933 (15)	0.0110 (3)
O7	0.6078 (2)	0.1721 (2)	0.27322 (14)	0.0140 (3)
O8	0.5977 (2)	0.48491 (18)	0.12146 (15)	0.0115 (3)
O9	0.5133 (2)	0.78072 (19)	−0.01871 (14)	0.0114 (3)
O10	0.5710 (2)	0.78104 (19)	0.23508 (14)	0.0106 (3)
O11	0.8537 (2)	0.65005 (19)	0.07271 (15)	0.0116 (3)
O12	0.8338 (2)	0.97121 (19)	0.07213 (16)	0.0149 (3)
O13	1.1666 (2)	0.7361 (2)	0.08550 (15)	0.0118 (3)
O14	0.9563 (2)	0.7698 (2)	0.29418 (15)	0.0151 (3)

Atomic displacement parameters (Å²) top

	U¹¹	U²²	U³³	U¹²	U¹³	U²³
K1	0.0218 (2)	0.0215 (2)	0.0207 (2)	−0.0113 (2)	0.00072 (19)	0.00221 (18)
K2	0.0139 (2)	0.0180 (2)	0.0283 (3)	−0.00121 (18)	0.00082 (19)	0.00371 (19)
In1	0.00685 (6)	0.00706 (6)	0.00621 (5)	−0.00241 (4)	0.00060 (4)	−0.00022 (4)
In2	0.00646 (6)	0.00762 (6)	0.00602 (5)	−0.00223 (4)	0.00010 (4)	−0.00027 (4)
As1	0.00562 (8)	0.00642 (8)	0.00720 (8)	−0.00194 (6)	−0.00088 (6)	−0.00041 (6)
As2	0.00676 (8)	0.00649 (8)	0.00648 (8)	−0.00255 (6)	0.00150 (6)	−0.00048 (6)
As3	0.00675 (8)	0.00614 (8)	0.00705 (8)	−0.00214 (6)	−0.00117 (6)	−0.00007 (6)
As4	0.00620 (8)	0.00841 (8)	0.00674 (8)	−0.00270 (7)	0.00132 (6)	−0.00005 (6)
O1	0.0121 (7)	0.0076 (6)	0.0253 (8)	0.0021 (5)	−0.0034 (6)	−0.0053 (6)
O2	0.0096 (6)	0.0171 (7)	0.0110 (6)	−0.0072 (6)	−0.0046 (5)	0.0047 (5)
O3	0.0088 (6)	0.0177 (7)	0.0075 (6)	−0.0037 (5)	0.0004 (5)	−0.0050 (5)
O4	0.0083 (6)	0.0151 (7)	0.0138 (7)	−0.0067 (5)	−0.0023 (5)	0.0052 (5)
O5	0.0165 (7)	0.0069 (6)	0.0148 (7)	−0.0040 (5)	0.0026 (6)	0.0002 (5)
O6	0.0095 (6)	0.0095 (6)	0.0146 (7)	−0.0035 (5)	0.0051 (5)	−0.0035 (5)
O7	0.0126 (7)	0.0258 (8)	0.0061 (6)	−0.0096 (6)	−0.0002 (5)	0.0017 (6)
O8	0.0129 (7)	0.0067 (6)	0.0156 (7)	−0.0041 (5)	−0.0011 (5)	0.0003 (5)
O9	0.0119 (6)	0.0129 (7)	0.0111 (6)	−0.0067 (5)	−0.0055 (5)	0.0062 (5)
O10	0.0113 (6)	0.0100 (6)	0.0087 (6)	0.0003 (5)	−0.0021 (5)	−0.0022 (5)
O11	0.0083 (6)	0.0111 (6)	0.0166 (7)	−0.0044 (5)	0.0017 (5)	−0.0043 (5)
O12	0.0167 (7)	0.0070 (6)	0.0189 (7)	0.0004 (6)	−0.0004 (6)	0.0010 (5)
O13	0.0067 (6)	0.0177 (7)	0.0104 (6)	−0.0024 (5)	0.0028 (5)	0.0015 (5)
O14	0.0111 (7)	0.0298 (9)	0.0069 (6)	−0.0100 (6)	0.0011 (5)	0.0010 (6)

Geometric parameters (Å, º) top

K1—O6ⁱ	2.7321 (18)	In1—O14	2.1502 (17)
K1—O2ⁱⁱ	2.7836 (18)	In1—O6ⁱ	2.1618 (16)
K1—O8	2.8150 (19)	In1—O10	2.1643 (16)
K1—O6	2.892 (2)	In1—O2^vii	2.1737 (16)
K1—O13ⁱⁱ	3.060 (2)	In2—O9^iv	2.1243 (16)
K1—O14ⁱⁱ	3.109 (2)	In2—O13^viii	2.1373 (16)
K1—O10	3.1604 (19)	In2—O3	2.1419 (16)
K1—O1	3.225 (2)	In2—O8	2.1551 (17)
K1—O7	3.289 (2)	In2—O7	2.1560 (16)
K1—O1ⁱ	3.405 (2)	In2—O12ⁱⁱⁱ	2.1666 (17)
K1—As3	3.5000 (12)	As1—O1	1.6542 (17)
K1—As2	3.6985 (16)	As1—O2	1.6609 (16)
K2—O10ⁱⁱⁱ	2.6849 (19)	As1—O3	1.6761 (16)
K2—O9^iv	2.7016 (18)	As1—O4	1.7485 (16)
K2—O3ⁱⁱ	2.7645 (19)	As2—O5	1.6592 (16)
K2—O7	2.8609 (19)	As2—O7	1.6647 (16)
K2—O12^iv	2.930 (2)	As2—O6	1.6677 (17)
K2—O9ⁱⁱⁱ	3.244 (2)	As2—O4	1.7549 (16)
K2—O5^v	3.4261 (18)	As3—O8	1.6550 (15)
K2—As3ⁱⁱⁱ	3.6275 (15)	As3—O9	1.6708 (16)
K2—As1ⁱⁱ	3.6671 (15)	As3—O10	1.6763 (16)
K2—As3^iv	3.8247 (13)	As3—O11	1.7538 (16)
K2—As4^iv	3.8903 (14)	As4—O12	1.6579 (17)
K2—As2	3.9601 (13)	As4—O13	1.6697 (16)
In1—O5^vi	2.0946 (17)	As4—O14	1.6727 (16)
In1—O1	2.1036 (17)	As4—O11	1.7607 (16)

O6ⁱ—K1—O2ⁱⁱ	120.26 (5)	O2^vii—In1—K1	114.30 (5)
O6ⁱ—K1—O8	102.77 (5)	K1ⁱ—In1—K1	68.45 (3)
O2ⁱⁱ—K1—O8	128.48 (5)	O9^iv—In2—O13^viii	89.55 (6)
O6ⁱ—K1—O6	78.11 (5)	O9^iv—In2—O3	172.63 (6)
O2ⁱⁱ—K1—O6	63.78 (5)	O13^viii—In2—O3	97.43 (6)
O8—K1—O6	102.93 (5)	O9^iv—In2—O8	84.32 (7)
O6ⁱ—K1—O13ⁱⁱ	114.87 (5)	O13^viii—In2—O8	93.94 (7)
O2ⁱⁱ—K1—O13ⁱⁱ	109.47 (5)	O3—In2—O8	92.81 (7)
O8—K1—O13ⁱⁱ	71.53 (5)	O9^iv—In2—O7	81.95 (6)
O6—K1—O13ⁱⁱ	166.51 (5)	O13^viii—In2—O7	170.02 (6)
O6ⁱ—K1—O14ⁱⁱ	100.17 (6)	O3—In2—O7	91.30 (6)
O2ⁱⁱ—K1—O14ⁱⁱ	77.84 (5)	O8—In2—O7	90.42 (7)
O8—K1—O14ⁱⁱ	123.20 (5)	O9^iv—In2—O12ⁱⁱⁱ	87.43 (7)
O6—K1—O14ⁱⁱ	132.49 (5)	O13^viii—In2—O12ⁱⁱⁱ	87.02 (7)
O13ⁱⁱ—K1—O14ⁱⁱ	51.67 (5)	O3—In2—O12ⁱⁱⁱ	95.25 (7)
O6ⁱ—K1—O10	57.03 (5)	O8—In2—O12ⁱⁱⁱ	171.69 (6)
O2ⁱⁱ—K1—O10	176.42 (5)	O7—In2—O12ⁱⁱⁱ	87.39 (7)
O8—K1—O10	55.10 (5)	O9^iv—In2—K2	39.85 (4)
O6—K1—O10	116.56 (5)	O13^viii—In2—K2	125.79 (5)
O13ⁱⁱ—K1—O10	70.97 (5)	O3—In2—K2	134.41 (5)
O14ⁱⁱ—K1—O10	100.08 (5)	O8—In2—K2	97.40 (5)
O6ⁱ—K1—O1	55.08 (5)	O7—In2—K2	44.56 (5)
O2ⁱⁱ—K1—O1	128.24 (5)	O12ⁱⁱⁱ—In2—K2	75.47 (5)
O8—K1—O1	56.90 (5)	O9^iv—In2—K2^ix	54.43 (5)
O6—K1—O1	65.27 (5)	O13^viii—In2—K2^ix	59.83 (5)
O13ⁱⁱ—K1—O1	118.16 (5)	O3—In2—K2^ix	131.59 (5)
O14ⁱⁱ—K1—O1	149.48 (5)	O8—In2—K2^ix	127.99 (5)
O10—K1—O1	52.91 (5)	O7—In2—K2^ix	110.57 (5)
O6ⁱ—K1—O7	113.18 (5)	O12ⁱⁱⁱ—In2—K2^ix	46.10 (5)
O2ⁱⁱ—K1—O7	77.31 (5)	K2—In2—K2^ix	71.84 (3)
O8—K1—O7	59.57 (5)	O9^iv—In2—K1	76.25 (5)
O6—K1—O7	51.60 (5)	O13^viii—In2—K1	130.97 (5)
O13ⁱⁱ—K1—O7	116.67 (5)	O3—In2—K1	97.27 (5)
O14ⁱⁱ—K1—O7	145.31 (5)	O8—In2—K1	38.84 (5)
O10—K1—O7	105.77 (5)	O7—In2—K1	51.90 (5)
O1—K1—O7	64.43 (5)	O12ⁱⁱⁱ—In2—K1	137.44 (5)
O6ⁱ—K1—O1ⁱ	64.20 (5)	K2—In2—K1	66.80 (2)
O2ⁱⁱ—K1—O1ⁱ	56.14 (5)	K2^ix—In2—K1	130.47 (2)
O8—K1—O1ⁱ	152.21 (5)	O1—As1—O2	114.49 (9)
O6—K1—O1ⁱ	51.80 (5)	O1—As1—O3	114.04 (9)
O13ⁱⁱ—K1—O1ⁱ	135.76 (5)	O2—As1—O3	110.79 (8)
O14ⁱⁱ—K1—O1ⁱ	84.23 (5)	O1—As1—O4	102.79 (9)
O10—K1—O1ⁱ	120.95 (5)	O2—As1—O4	107.73 (8)
O1—K1—O1ⁱ	97.62 (5)	O3—As1—O4	106.13 (8)
O7—K1—O1ⁱ	101.37 (5)	O1—As1—K2^x	152.44 (7)
O6ⁱ—K1—As3	83.20 (4)	O2—As1—K2^x	69.60 (6)
O2ⁱⁱ—K1—As3	154.87 (4)	O3—As1—K2^x	45.51 (6)
O8—K1—As3	27.77 (3)	O4—As1—K2^x	101.41 (6)
O6—K1—As3	118.04 (4)	O5—As2—O7	116.83 (9)
O13ⁱⁱ—K1—As3	62.61 (4)	O5—As2—O6	111.77 (8)
O14ⁱⁱ—K1—As3	108.68 (4)	O7—As2—O6	109.04 (9)
O10—K1—As3	28.57 (3)	O5—As2—O4	102.19 (8)
O1—K1—As3	55.76 (4)	O7—As2—O4	109.84 (8)
O7—K1—As3	85.32 (4)	O6—As2—O4	106.52 (8)
O1ⁱ—K1—As3	146.83 (4)	O5—As2—K1	148.49 (6)
O6ⁱ—K1—As2	91.93 (4)	O7—As2—K1	62.78 (7)
O2ⁱⁱ—K1—As2	73.27 (4)	O6—As2—K1	48.98 (6)
O8—K1—As2	78.71 (4)	O4—As2—K1	107.28 (6)
O6—K1—As2	25.79 (3)	O5—As2—K1ⁱ	111.45 (6)
O13ⁱⁱ—K1—As2	143.34 (4)	O7—As2—K1ⁱ	130.87 (7)
O14ⁱⁱ—K1—As2	150.96 (4)	O6—As2—K1ⁱ	40.86 (6)
O10—K1—As2	108.62 (4)	O4—As2—K1ⁱ	66.62 (6)
O1—K1—As2	56.71 (4)	K1—As2—K1ⁱ	71.63 (3)
O7—K1—As2	26.75 (3)	O5—As2—K2	89.90 (7)
O1ⁱ—K1—As2	77.42 (4)	O7—As2—K2	38.85 (6)
As3—K1—As2	98.85 (3)	O6—As2—K2	96.95 (6)
O10ⁱⁱⁱ—K2—O9^iv	103.29 (6)	O4—As2—K2	146.96 (6)
O10ⁱⁱⁱ—K2—O3ⁱⁱ	148.68 (5)	K1—As2—K2	71.29 (3)
O9^iv—K2—O3ⁱⁱ	108.00 (6)	K1ⁱ—As2—K2	136.85 (2)
O10ⁱⁱⁱ—K2—O7	77.31 (6)	O8—As3—O9	115.24 (8)
O9^iv—K2—O7	60.53 (5)	O8—As3—O10	113.16 (8)
O3ⁱⁱ—K2—O7	119.83 (6)	O9—As3—O10	107.16 (8)
O10ⁱⁱⁱ—K2—O12^iv	107.93 (6)	O8—As3—O11	108.46 (8)
O9^iv—K2—O12^iv	75.74 (5)	O9—As3—O11	105.13 (8)
O3ⁱⁱ—K2—O12^iv	78.86 (6)	O10—As3—O11	107.11 (8)
O7—K2—O12^iv	135.65 (5)	O8—As3—K1	52.42 (6)
O10ⁱⁱⁱ—K2—O9ⁱⁱⁱ	53.02 (5)	O9—As3—K1	113.45 (6)
O9^iv—K2—O9ⁱⁱⁱ	77.12 (5)	O10—As3—K1	64.39 (6)
O3ⁱⁱ—K2—O9ⁱⁱⁱ	133.51 (5)	O11—As3—K1	141.33 (6)
O7—K2—O9ⁱⁱⁱ	103.15 (5)	O8—As3—K2^vi	129.12 (6)
O12^iv—K2—O9ⁱⁱⁱ	57.14 (5)	O9—As3—K2^vi	63.41 (6)
O10ⁱⁱⁱ—K2—O5^v	76.92 (6)	O10—As3—K2^vi	43.92 (6)
O9^iv—K2—O5^v	131.30 (5)	O11—As3—K2^vi	121.20 (6)
O3ⁱⁱ—K2—O5^v	83.57 (6)	K1—As3—K2^vi	80.29 (3)
O7—K2—O5^v	72.55 (5)	O8—As3—K2^iv	135.36 (6)
O12^iv—K2—O5^v	151.70 (5)	O9—As3—K2^iv	37.63 (6)
O9ⁱⁱⁱ—K2—O5^v	128.64 (5)	O10—As3—K2^iv	109.87 (6)
O10ⁱⁱⁱ—K2—As3ⁱⁱⁱ	25.66 (3)	O11—As3—K2^iv	68.47 (6)
O9^iv—K2—As3ⁱⁱⁱ	91.84 (5)	K1—As3—K2^iv	149.98 (2)
O3ⁱⁱ—K2—As3ⁱⁱⁱ	148.57 (4)	K2^vi—As3—K2^iv	77.40 (3)
O7—K2—As3ⁱⁱⁱ	90.99 (5)	O12—As4—O13	114.01 (9)
O12^iv—K2—As3ⁱⁱⁱ	82.93 (5)	O12—As4—O14	118.28 (9)
O9ⁱⁱⁱ—K2—As3ⁱⁱⁱ	27.42 (3)	O13—As4—O14	107.10 (8)
O5^v—K2—As3ⁱⁱⁱ	101.70 (4)	O12—As4—O11	104.77 (8)
O10ⁱⁱⁱ—K2—As1ⁱⁱ	135.28 (4)	O13—As4—O11	104.59 (8)
O9^iv—K2—As1ⁱⁱ	114.06 (5)	O14—As4—O11	106.99 (8)
O3ⁱⁱ—K2—As1ⁱⁱ	25.63 (3)	O12—As4—K1^x	151.68 (6)
O7—K2—As1ⁱⁱ	99.90 (5)	O13—As4—K1^x	53.94 (6)
O12^iv—K2—As1ⁱⁱ	104.49 (4)	O14—As4—K1^x	55.64 (7)
O9ⁱⁱⁱ—K2—As1ⁱⁱ	156.93 (3)	O11—As4—K1^x	103.26 (6)
O5^v—K2—As1ⁱⁱ	60.25 (4)	O12—As4—K2^iv	43.87 (7)
As3ⁱⁱⁱ—K2—As1ⁱⁱ	154.03 (2)	O13—As4—K2^iv	103.15 (6)
O10ⁱⁱⁱ—K2—As3^iv	120.46 (5)	O14—As4—K2^iv	149.68 (6)
O9^iv—K2—As3^iv	22.19 (3)	O11—As4—K2^iv	66.53 (6)
O3ⁱⁱ—K2—As3^iv	89.60 (5)	K1^x—As4—K2^iv	153.30 (2)
O7—K2—As3^iv	80.16 (4)	As1—O1—In1	137.71 (10)
O12^iv—K2—As3^iv	58.83 (4)	As1—O1—K1	129.03 (8)
O9ⁱⁱⁱ—K2—As3^iv	80.57 (4)	In1—O1—K1	93.24 (6)
O5^v—K2—As3^iv	143.46 (3)	As1—O1—K1ⁱ	100.72 (8)
As3ⁱⁱⁱ—K2—As3^iv	102.60 (3)	In1—O1—K1ⁱ	84.15 (6)
As1ⁱⁱ—K2—As3^iv	102.46 (3)	K1—O1—K1ⁱ	82.38 (5)
O10ⁱⁱⁱ—K2—As4^iv	130.07 (5)	As1—O2—In1^vii	129.48 (9)
O9^iv—K2—As4^iv	67.39 (4)	As1—O2—K1^x	129.19 (8)
O3ⁱⁱ—K2—As4^iv	63.75 (4)	In1^vii—O2—K1^x	99.93 (6)
O7—K2—As4^iv	125.94 (4)	As1—O3—In2	120.25 (8)
O12^iv—K2—As4^iv	23.09 (3)	As1—O3—K2^x	108.86 (8)
O9ⁱⁱⁱ—K2—As4^iv	77.51 (4)	In2—O3—K2^x	126.82 (7)
O5^v—K2—As4^iv	147.12 (4)	As1—O4—As2	120.04 (9)
As3ⁱⁱⁱ—K2—As4^iv	104.51 (3)	As2—O5—In1ⁱⁱⁱ	130.44 (9)
As1ⁱⁱ—K2—As4^iv	88.12 (3)	As2—O5—K2^v	116.32 (8)
As3^iv—K2—As4^iv	46.153 (19)	In1ⁱⁱⁱ—O5—K2^v	113.24 (6)
O10ⁱⁱⁱ—K2—As2	71.17 (4)	As2—O6—In1ⁱ	125.62 (8)
O9^iv—K2—As2	81.89 (4)	As2—O6—K1ⁱ	115.60 (8)
O3ⁱⁱ—K2—As2	114.46 (4)	In1ⁱ—O6—K1ⁱ	107.02 (6)
O7—K2—As2	21.41 (3)	As2—O6—K1	105.23 (7)
O12^iv—K2—As2	156.80 (4)	In1ⁱ—O6—K1	96.99 (6)
O9ⁱⁱⁱ—K2—As2	112.01 (4)	K1ⁱ—O6—K1	101.89 (5)
O5^v—K2—As2	51.49 (3)	As2—O7—In2	135.63 (9)
As3ⁱⁱⁱ—K2—As2	91.82 (3)	As2—O7—K2	119.75 (8)
As1ⁱⁱ—K2—As2	90.09 (3)	In2—O7—K2	103.52 (6)
As3^iv—K2—As2	100.84 (3)	As2—O7—K1	90.47 (8)
As4^iv—K2—As2	145.27 (2)	In2—O7—K1	97.04 (7)
O5^vi—In1—O1	166.27 (7)	K2—O7—K1	92.93 (5)
O5^vi—In1—O14	93.20 (7)	As3—O8—In2	142.75 (9)
O1—In1—O14	96.26 (8)	As3—O8—K1	99.81 (8)
O5^vi—In1—O6ⁱ	90.56 (7)	In2—O8—K1	112.46 (7)
O1—In1—O6ⁱ	81.66 (7)	As3—O9—In2^iv	127.85 (8)
O14—In1—O6ⁱ	170.49 (6)	As3—O9—K2^iv	120.18 (8)
O5^vi—In1—O10	106.60 (7)	In2^iv—O9—K2^iv	109.90 (6)
O1—In1—O10	83.61 (7)	As3—O9—K2^vi	89.16 (7)
O14—In1—O10	88.56 (6)	In2^iv—O9—K2^vi	93.39 (6)
O6ⁱ—In1—O10	81.99 (6)	K2^iv—O9—K2^vi	102.88 (5)
O5^vi—In1—O2^vii	80.65 (7)	As3—O10—In1	123.52 (8)
O1—In1—O2^vii	87.70 (7)	As3—O10—K2^vi	110.42 (7)
O14—In1—O2^vii	101.65 (6)	In1—O10—K2^vi	123.98 (7)
O6ⁱ—In1—O2^vii	87.57 (6)	As3—O10—K1	87.04 (6)
O10—In1—O2^vii	167.27 (6)	In1—O10—K1	93.87 (6)
O5^vi—In1—K1ⁱ	103.80 (5)	K2^vi—O10—K1	103.39 (6)
O1—In1—K1ⁱ	62.60 (6)	As3—O11—As4	118.77 (9)
O14—In1—K1ⁱ	138.00 (5)	As4—O12—In2^vi	145.24 (10)
O6ⁱ—In1—K1ⁱ	48.79 (5)	As4—O12—K2^iv	113.04 (8)
O10—In1—K1ⁱ	121.39 (5)	In2^vi—O12—K2^iv	101.71 (7)
O2^vii—In1—K1ⁱ	45.94 (4)	As4—O13—In2^viii	127.33 (9)
O5^vi—In1—K1	124.31 (5)	As4—O13—K1^x	99.88 (7)
O1—In1—K1	54.63 (5)	In2^viii—O13—K1^x	132.34 (7)
O14—In1—K1	130.46 (5)	As4—O14—In1	124.72 (9)
O6ⁱ—In1—K1	41.42 (4)	As4—O14—K1^x	97.99 (8)
O10—In1—K1	52.98 (5)	In1—O14—K1^x	122.74 (7)

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

Comparison of the unit-cell parameters of diarsenates isotypic with KInAs₂O₇ and closely related structure types top

Compound	a (Å)	b (Å)	c (Å)	α (°)	β (°)	γ (°)	V (Å³)
TlInAs₂O₇ type¹
KInAs₂O₇	7.712 (2)	8.554 (2)	10.461 (2)	88.58 (3)	89.82 (3)	73.97 (3)	663.1 (3)
RbInAs₂O₇¹	7.845 (2)	8.678 (2)	10.492 (2)	88.85 (3)	89.93 (3)	74.38 (3)	687.5 (3)
TlInAs₂O₇¹	7.827 (2)	8.625 (2)	10.494 (2)	88.83 (3)	89.98 (3)	74.31 (3)	682.1 (3)
(NH₄)InAs₂O₇¹	7.858 (2)	8.649 (2)	10.515 (2)	88.96 (3)	89.94 (3)	74.34 (3)	688.0 (3)
KFeAs₂O₇²	7.662 (1)	8.402 (2)	10.100 (3)	89.58 (3)	89.74 (2)	73.61 (2)	623.8 (3)
KAlP₂O₇ type³
RbScAs₂O₇⁴	7.837 (2)	10.625 (2)	8.778 (2)	90.00	106.45 (3)	90.00	701.0 (3)
TlScAs₂O₇⁵	7.814 (2)	10.613 (2)	8.726 (2)	90.00	106.31 (3)	90.00	694.5 (3)
CsCrAs₂O₇⁶	7.908 (1)	10.0806 (10)	8.6371 (10)	90.00	105.841 (1)	90.00	662.38 (13)
(NH₄)ScAs₂O₇⁷	7.842 (2)	10.656 (2)	8.765 (2)	90.00	106.81 (3)	90.00	701.1 (3)
RbAlAs₂O₇ type⁸
KGaAs₂O₇⁹	6.271 (1)	6.376 (1)	8.169 (1)	96.45 (1)	103.86 (1)	103.87 (1)	302.84 (8)
KAlAs₂O₇¹⁰	6.192 (4)	6.297 (3)	8.106 (1)	96.600 (8)	104.517 (8)	102.864 (7)	293.4
RbAlAs₂O₇⁸	6.241 (5)	6.34 (2)	8.233 (5)	96.7 (1)	103.89 (7)	102.6 (1)	303.9
CsAlAs₂O₇¹¹	6.494 (8)	6.709 (7)	8.360 (8)	97.07 (9)	103.23 (9)	102.62 (8)	340.4
TlAlAs₂O₇¹¹	6.267 (4)	6.324 (4)	8.168 (8)	97.07 (7)	103.83 (8)	102.99 (8)	300.9
KCr_0.25Al_0.75 As₂O₇¹²	6.243 (3)	6.349 (3)	8.153 (4)	96.57 (2)	104.45 (3)	103.08 (4)	299.8 (8)
TlFe_0.22Al_0.78As₂O₇¹³	6.296 (2)	6.397 (2)	8.242 (2)	96.74 (2)	103.78 (2)	102.99 (3)	309.0 (2)
KCrAs₂O₇¹⁴	6.316 (1)	6.420 (1)	8.179 (2)	96.29 (3)	104.27 (3)	103.66 (3)	307.4 (1)

Notes: (1) Schwendtner (2006), P1, Z = 4; (2) Ouerfelli et al. (2007b), transformed to reduced cell; (3) Ng & Calvo (1973), P2₁/c, Z = 4; (4) Schwendtner & Kolitsch (2004a); (5) Baran et al. (2006); (6) Bouhassine & Boughzala (2015); (7) Kolitsch (2004); (8) Boughzala et al. (1993), P1, Z = 2, transformed to reduced cell; (9) Lin & Lii (1996); (10) Boughzala & Jouini (1995); (11) Boughzala & Jouini (1992), transformed to reduced cell; (12) Bouhassine & Boughzala (2017); (13) Ouerfelli et al. (2007a); (14) Siegfried et al. (2004).

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