Time stamp: Thu Mar 11 08:55:57 2021
Arsenic(v) pentoxide (As2O5) (ICSD 987)
1141 Arsenic(v) pentoxide (As2O5) (ICSD 987)
(Previous) Gallium arsenide (GaAs)
(Back) Elements:
As 2
O 5
(Z = 8)
(Periodic Table)
(Next) Claudetite (As2O3)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 4.63 8.45 8.65 90.00 90.00 90.00 337.93 4.518 -190.3 calc'd using PM7
PM7: 4.73 8.74 8.96 90.07 89.89 89.94 370.77 4.118 -196.8 calc'd using PM7 (ref: 0.0)
PM6_D3H4: 4.83 8.73 9.13 89.83 89.78 89.97 385.59 3.959 -240.5 calc'd using PM6_D3H4
X-Ray PM7 PM6_D3H4
|
Calc'd on: Feb 25 2021 @ 12:50:38 |
Feb 23 2021 @ 04:22:24
ARC file |
Feb 24 2021 @ 02:47:46 |
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(2,1,1) CHARGE=0 OUTPUT THREADS=1 PM7 GRADIENTS NOTXT EF
Arsenic(v) pentoxide (As2O5) (ICSD 987)
h=-221.0 hr=crc
As -0.01332100 +1 0.0330119 +1 -0.0664475 +1
As -0.05703560 +1 -5.0432464 +1 3.6775613 +1
As 0.51178876 +1 -5.2353151 +1 0.3851402 +1
As -0.86471523 +1 2.5683034 +1 -2.0754360 +1
As 0.99052042 +1 4.6080082 +1 -0.1975400 +1
As -2.67643408 +1 1.7647476 +1 0.4673353 +1
As 3.08595192 +1 0.6206960 +1 -0.7254158 +1
As 0.83525693 +1 -2.4554114 +1 1.9846546 +1
O -0.05745720 +1 1.0619499 +1 -1.5365685 +1
O -1.00955344 +1 -4.3012302 +1 0.2403343 +1
O 0.26519630 +1 -5.7814278 +1 2.0769735 +1
O 0.34912269 +1 1.3391163 +1 1.1045525 +1
O 4.46044472 +1 -0.2759162 +1 -0.3573213 +1
O -0.08660765 +1 -1.1948265 +1 1.3619527 +1
O 0.61789315 +1 3.5554852 +1 -1.4530493 +1
O -2.73202709 +1 2.4433399 +1 2.0061511 +1
O 3.09272851 +1 1.1653585 +1 -2.3283828 +1
O -0.43935323 +1 -1.4623558 +1 -1.1178742 +1
O -1.51743101 +1 4.2426843 +1 -2.6055770 +1
O -4.21762947 +1 1.4730434 +1 -0.1646468 +1
O 0.10054161 +1 2.4665071 +1 -3.6809340 +1
O 1.39721711 +1 -3.6676236 +1 0.9038790 +1
O -0.09132887 +1 5.9001734 +1 0.1392950 +1
O -1.84057287 +1 0.2746899 +1 0.2761232 +1
O 1.75552298 +1 -0.4286962 +1 -0.3779558 +1
O -0.23453324 +1 -3.3103826 +1 3.0412790 +1
O 2.45220112 +1 5.3992769 +1 -0.6759932 +1
O -1.75491908 +1 2.8816106 +1 -0.4801761 +1
As 2.65607900 +1 -0.4045708 +1 3.8205764 +1
As 2.61110379 +1 -5.4837046 +1 7.5669495 +1
As 3.17840955 +1 -5.6712134 +1 4.2744032 +1
As 1.79754281 +1 2.1281797 +1 1.8139817 +1
As 3.65990749 +1 4.1698774 +1 3.6889879 +1
As -0.00910552 +1 1.3254603 +1 4.3590165 +1
As 5.75693605 +1 0.1792739 +1 3.1618001 +1
As 3.49692136 +1 -2.8924972 +1 5.8740150 +1
O 2.61583136 +1 0.6285576 +1 2.3538265 +1
O 1.65570325 +1 -4.7412941 +1 4.1277544 +1
O 2.94166661 +1 -6.2187481 +1 5.9660476 +1
O 3.01756641 +1 0.9058485 +1 4.9871589 +1
O 7.13074754 +1 -0.7196622 +1 3.5283152 +1
O 2.58008912 +1 -1.6272572 +1 5.2522067 +1
O 3.27938341 +1 3.1240672 +1 2.4296212 +1
O -0.06369191 +1 2.0090998 +1 5.8951896 +1
O 5.75975626 +1 0.7254189 +1 1.5592489 +1
O 2.22988092 +1 -1.8975318 +1 2.7659379 +1
O 1.13791187 +1 3.7986625 +1 1.2845974 +1
O -1.55182026 +1 1.0286805 +1 3.7318078 +1
O 2.75764836 +1 2.0267666 +1 0.2057968 +1
O 4.05914955 +1 -4.0995866 +1 4.7884392 +1
O 2.57837882 +1 5.4625201 +1 4.0293201 +1
O 0.82877331 +1 -0.1629797 +1 4.1640402 +1
O 4.42527720 +1 -0.8672013 +1 3.5126991 +1
O 2.42821362 +1 -3.7511694 +1 6.9298519 +1
O 5.12068192 +1 4.9629120 +1 3.2114977 +1
O 0.90985750 +1 2.4430004 +1 3.4090490 +1
Tv 5.33258634 +1 -0.8807591 +1 7.7747344 +1
Tv -3.71477678 +1 7.1590676 +1 3.3694616 +1
Tv 6.36033750 +1 5.0608755 +1 -3.7686368 +1
Optimized PM6_D3H4 data set:
MERS=(2,1,1) CHARGE=0 EF OUTPUT THREADS=1 PM6-D3H4 GRADIENTS
Arsenic(v) pentoxide (As2O5) (ICSD 987) (PM6-D3H4)
As 0.00988367 +1 0.0161697 +1 -0.1006734 +1
As -0.13158004 +1 -5.0586205 +1 3.7378196 +1
As 0.46274017 +1 -5.3096295 +1 0.3750945 +1
As -0.88547892 +1 2.6466097 +1 -2.1147603 +1
As 1.00893515 +1 4.6708022 +1 -0.2032885 +1
As -2.72144543 +1 1.7381152 +1 0.4248198 +1
As 3.14514046 +1 0.6881313 +1 -0.7245139 +1
As 0.84741535 +1 -2.4819960 +1 1.9838861 +1
O -0.08322453 +1 1.2396884 +1 -1.3844458 +1
O -1.08727286 +1 -4.4956160 +1 0.0829224 +1
O 0.09452328 +1 -5.6425848 +1 2.0774494 +1
O 0.53748889 +1 1.1870069 +1 1.1254752 +1
O 4.58591927 +1 -0.0444463 +1 -0.2496213 +1
O -0.00935333 +1 -1.2791779 +1 1.1694700 +1
O 0.43710088 +1 3.7119119 +1 -1.4658747 +1
O -2.74853671 +1 2.2350393 +1 2.0356194 +1
O 3.32469845 +1 1.1783077 +1 -2.3311570 +1
O -0.51192913 +1 -1.2752926 +1 -1.2805295 +1
O -1.62021649 +1 4.1581971 +1 -2.8142765 +1
O -4.32090552 +1 1.5005672 +1 -0.0650373 +1
O 0.14699091 +1 2.4621608 +1 -3.6488555 +1
O 1.24895716 +1 -3.6941673 +1 0.8626220 +1
O -0.04068004 +1 5.9950068 +1 -0.0277535 +1
O -1.77286717 +1 0.3325519 +1 0.3218391 +1
O 1.77763945 +1 -0.3177379 +1 -0.5619956 +1
O -0.08790882 +1 -3.2963391 +1 3.1562008 +1
O 2.53176381 +1 5.3841615 +1 -0.4915283 +1
O -1.94420095 +1 2.8531732 +1 -0.6068880 +1
As 2.71480634 +1 -0.4520454 +1 3.8702161 +1
As 2.57099856 +1 -5.5270564 +1 7.7133715 +1
As 3.16574607 +1 -5.7797502 +1 4.3481089 +1
As 1.81942373 +1 2.1776260 +1 1.8602110 +1
As 3.71515256 +1 4.1963002 +1 3.7764963 +1
As -0.01700113 +1 1.2679760 +1 4.3967487 +1
As 5.84825140 +1 0.2220365 +1 3.2585247 +1
As 3.55182602 +1 -2.9519656 +1 5.9580614 +1
O 2.62715676 +1 0.7721309 +1 2.5879262 +1
O 1.61498401 +1 -4.9675992 +1 4.0604874 +1
O 2.80112499 +1 -6.1107727 +1 6.0529852 +1
O 3.23748004 +1 0.7189452 +1 5.1002622 +1
O 7.29082086 +1 -0.5126256 +1 3.7236907 +1
O 2.70026397 +1 -1.7478333 +1 5.1401133 +1
O 3.14251606 +1 3.2426341 +1 2.5093855 +1
O -0.04180397 +1 1.7595146 +1 6.0088594 +1
O 6.02688785 +1 0.7126734 +1 1.6512695 +1
O 2.19076162 +1 -1.7432753 +1 2.6918395 +1
O 1.07400148 +1 3.6873386 +1 1.1694600 +1
O -1.61779764 +1 1.0319614 +1 3.9160982 +1
O 2.84320983 +1 1.9929536 +1 0.3238215 +1
O 3.95308630 +1 -4.1629831 +1 4.8357193 +1
O 2.66345965 +1 5.5195007 +1 3.9576353 +1
O 0.93142043 +1 -0.1382171 +1 4.2905809 +1
O 4.48248266 +1 -0.7869336 +1 3.4144342 +1
O 2.61403884 +1 -3.7669621 +1 7.1290737 +1
O 5.23516891 +1 4.9127626 +1 3.4820550 +1
O 0.76073015 +1 2.3842856 +1 3.3686760 +1
Tv 5.40095185 +1 -0.9447558 +1 7.9642962 +1
Tv -3.70102523 +1 7.1607017 +1 3.3651932 +1
Tv 6.51707355 +1 5.1710155 +1 -3.7634162 +1