1073 Arsenic(v) pentoxide (As2O5) (ICSD 987)
(Previous) Claudetite (As2O3)
(Back) Elements:
As 2
O 5
(Z = 8)
(Periodic Table)
(Next) Orpiment (As2S3)
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 -92.9 calc'd using PM7
PM7: 4.71 8.69 8.92 90.25 89.91 89.80 365.49 4.177 -196.7 calc'd using PM7 (ref: -221.0)
PM6: 4.77 8.95 9.14 89.97 89.80 89.91 390.39 3.911 -235.5 calc'd using PM6
X-Ray PM7 PM6
For X-Ray structure, contact the ICSD: https://icsd.fiz-karlsruhe.de/search/index.xhtml/
Optimized PM7 data set:
MERS=(2,1,1) GNORM=4
Arsenic(v) pentoxide (As2O5) (ICSD 987)
h=-221.0 hr=crc
As -0.00759507 +1 0.02333584 +1 -0.03906930 +1
As -0.05479880 +1 -5.01360770 +1 3.66560364 +1
As 0.51953969 +1 -5.18763587 +1 0.38037203 +1
As -0.84469282 +1 2.53944782 +1 -2.05037230 +1
As 0.99734307 +1 4.57968762 +1 -0.17878456 +1
As -2.65276017 +1 1.75585674 +1 0.48460494 +1
As 3.06961701 +1 0.60427978 +1 -0.72304309 +1
As 0.84423912 +1 -2.44208447 +1 1.99411512 +1
O -0.04402948 +1 1.03754872 +1 -1.51569677 +1
O -0.99768001 +1 -4.25246433 +1 0.24197335 +1
O 0.29169610 +1 -5.73849207 +1 2.06628797 +1
O 0.34855888 +1 1.33745627 +1 1.11889249 +1
O 4.44579942 +1 -0.29344027 +1 -0.36883098 +1
O -0.09151347 +1 -1.17950214 +1 1.39309505 +1
O 0.63807087 +1 3.52116260 +1 -1.43330824 +1
O -2.72103699 +1 2.45355994 +1 2.01333267 +1
O 3.06069096 +1 1.15023951 +1 -2.32187912 +1
O -0.42728078 +1 -1.46875428 +1 -1.09345069 +1
O -1.49147965 +1 4.21424159 +1 -2.57397818 +1
O -4.18620518 +1 1.46148331 +1 -0.15846277 +1
O 0.12134941 +1 2.44594461 +1 -3.65312942 +1
O 1.41478617 +1 -3.62858961 +1 0.89323212 +1
O -0.08932755 +1 5.86207719 +1 0.16039602 +1
O -1.83259680 +1 0.25894813 +1 0.30024674 +1
O 1.75489261 +1 -0.45186902 +1 -0.35033598 +1
O -0.24186614 +1 -3.28212199 +1 3.04253840 +1
O 2.45442927 +1 5.36780429 +1 -0.66259394 +1
O -1.72671766 +1 2.86868311 +1 -0.45784978 +1
As 2.64788402 +1 -0.39988294 +1 3.81541213 +1
As 2.60322097 +1 -5.43853128 +1 7.52950319 +1
As 3.17181523 +1 -5.61691831 +1 4.24244089 +1
As 1.80680568 +1 2.11230703 +1 1.81315662 +1
As 3.65222708 +1 4.14002328 +1 3.68655003 +1
As -0.00078541 +1 1.31846470 +1 4.34233605 +1
As 5.72925222 +1 0.17208668 +1 3.15917582 +1
As 3.48053432 +1 -2.86341367 +1 5.85489403 +1
O 2.62041131 +1 0.60946062 +1 2.33859736 +1
O 1.64957431 +1 -4.69126490 +1 4.11238886 +1
O 2.94719539 +1 -6.16400307 +1 5.93226087 +1
O 3.00311729 +1 0.90988611 +1 4.97857784 +1
O 7.10498751 +1 -0.73290799 +1 3.49654333 +1
O 2.54576313 +1 -1.60321547 +1 5.25258767 +1
O 3.29444388 +1 3.08919749 +1 2.42474045 +1
O -0.06250712 +1 2.00858747 +1 5.87583540 +1
O 5.71110959 +1 0.71679231 +1 1.55909863 +1
O 2.24694413 +1 -1.90111917 +1 2.76526856 +1
O 1.14373697 +1 3.78474503 +1 1.30953269 +1
O -1.53705024 +1 1.02305818 +1 3.70703927 +1
O 2.74626262 +1 2.01817584 +1 0.19735775 +1
O 4.04977543 +1 -4.04213870 +1 4.74517828 +1
O 2.55381734 +1 5.41452906 +1 4.03236804 +1
O 0.81949664 +1 -0.17628564 +1 4.13657168 +1
O 4.41148697 +1 -0.88058523 +1 3.52717846 +1
O 2.40042200 +1 -3.71178733 +1 6.90502597 +1
O 5.10223507 +1 4.93922440 +1 3.19936541 +1
O 0.93636702 +1 2.43343966 +1 3.41643661 +1
Tv 5.30300791 +1 -0.87011604 +1 7.74746900 +1
Tv -3.70581258 +1 7.10244461 +1 3.37206586 +1
Tv 6.33257025 +1 5.03776307 +1 -3.75181343 +1
Optimized PM6 data set:
PM6 MERS=(2,1,1) GNORM=4
Arsenic(v) pentoxide (As2O5) (ICSD 987)
As 0.00158222 +1 -0.00089225 +1 -0.06092592 +1
As -0.11239677 +1 -5.12355616 +1 3.75255434 +1
As 0.50795056 +1 -5.38793115 +1 0.40012082 +1
As -0.85202067 +1 2.61831433 +1 -2.08544380 +1
As 1.00883211 +1 4.71413211 +1 -0.22023216 +1
As -2.70465780 +1 1.78471462 +1 0.49631520 +1
As 3.15761100 +1 0.62136465 +1 -0.72356517 +1
As 0.84121423 +1 -2.52580710 +1 1.99284990 +1
O -0.06323383 +1 1.20421569 +1 -1.35858832 +1
O -1.04711680 +1 -4.58508996 +1 0.10944748 +1
O 0.10505918 +1 -5.71756126 +1 2.09378992 +1
O 0.53472462 +1 1.20186753 +1 1.12980087 +1
O 4.59956304 +1 -0.14118956 +1 -0.28336216 +1
O -0.01100442 +1 -1.29129661 +1 1.21365529 +1
O 0.47007843 +1 3.70136699 +1 -1.46248390 +1
O -2.73941351 +1 2.32526094 +1 2.09846496 +1
O 3.37298837 +1 1.03895668 +1 -2.34889061 +1
O -0.53150940 +1 -1.31985687 +1 -1.20018108 +1
O -1.59168956 +1 4.13143516 +1 -2.77355669 +1
O -4.33137477 +1 1.59271473 +1 0.07675297 +1
O 0.18118243 +1 2.37085788 +1 -3.62134870 +1
O 1.25398183 +1 -3.73738441 +1 0.87456858 +1
O -0.05360244 +1 6.02701066 +1 -0.03264381 +1
O -1.77507934 +1 0.36538527 +1 0.39643250 +1
O 1.77390766 +1 -0.35309041 +1 -0.53486723 +1
O -0.08287694 +1 -3.35675428 +1 3.15853201 +1
O 2.51707724 +1 5.44875213 +1 -0.51518748 +1
O -1.91810848 +1 2.85401730 +1 -0.57232225 +1
As 2.68320873 +1 -0.42520320 +1 3.86306858 +1
As 2.57315320 +1 -5.54953479 +1 7.67582710 +1
As 3.18999429 +1 -5.81466414 +1 4.32178899 +1
As 1.82492754 +1 2.19520185 +1 1.83379038 +1
As 3.68940914 +1 4.28664235 +1 3.70887426 +1
As -0.01848990 +1 1.36334433 +1 4.42132284 +1
As 5.84099655 +1 0.18874609 +1 3.18919601 +1
As 3.52335532 +1 -2.95237227 +1 5.91377451 +1
O 2.60991595 +1 0.78441381 +1 2.56999505 +1
O 1.63782699 +1 -5.00984986 +1 4.02426855 +1
O 2.78895627 +1 -6.14144186 +1 6.01513160 +1
O 3.22069671 +1 0.77423276 +1 5.05356310 +1
O 7.28397530 +1 -0.56851274 +1 3.63772129 +1
O 2.67180861 +1 -1.71355209 +1 5.14147423 +1
O 3.13751302 +1 3.28225642 +1 2.46742177 +1
O -0.05450357 +1 1.90732143 +1 6.02282552 +1
O 6.06209030 +1 0.60945800 +1 1.56625892 +1
O 2.14957546 +1 -1.74006083 +1 2.71959980 +1
O 1.09582975 +1 3.70797920 +1 1.13680379 +1
O -1.64284292 +1 1.16535890 +1 3.99711976 +1
O 2.87581798 +1 1.94297208 +1 0.30807484 +1
O 3.93486644 +1 -4.16410476 +1 4.79562028 +1
O 2.63062012 +1 5.60366883 +1 3.89433279 +1
O 0.91004155 +1 -0.05815355 +1 4.32982379 +1
O 4.45271567 +1 -0.78036996 +1 3.37696825 +1
O 2.60501279 +1 -3.78160225 +1 7.08601902 +1
O 5.19757366 +1 5.02159022 +1 3.41231881 +1
O 0.75562108 +1 2.43253837 +1 3.34519210 +1
Tv 5.37064542 +1 -0.85610432 +1 7.83514316 +1
Tv -3.76655790 +1 7.37304856 +1 3.40459063 +1
Tv 6.51559038 +1 5.11976852 +1 -3.86766659 +1