1072 Claudetite (As2O3)
(Previous) Gallium arsenide (GaAs)
(Back) Elements:
As 2
O 3
(Z = 16)
(Periodic Table)
(Next) Arsenic(v) pentoxide (As2O5) (ICSD 987)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 12.87 4.54 5.25 86.17 90.00 90.00 306.08 4.293 -271.1 calc'd using PM7
PM7: 12.11 5.09 5.05 86.96 88.56 88.74 311.22 4.222 -157.2 calc'd using PM7 (ref: -157.1)
PM6: 14.00 5.43 5.06 89.78 85.76 81.77 379.74 3.460 -152.0 calc'd using PM6
X-Ray PM7 PM6
X-Ray data set:
MERS=(1,2,2) 1SCF
Claudetite (As2O3) (Ref)
h= hr=NIST
As 0.00000000 +1 0.00000000 +1 0.00000000 +1
As -2.00400000 +1 5.84300000 +1 0.21300000 +1
O -1.55500000 +1 4.14400000 +1 0.31700000 +1
O -0.70700000 +1 6.59000000 +1 0.99600000 +1
O -3.18100000 +1 2.47100000 +1 -1.26900000 +1
As -0.09200000 +1 6.43500000 +1 2.62700000 +1
O -4.21000000 +1 3.37200000 +1 0.77000000 +1
O -1.43400000 +1 5.68900000 +1 -1.49500000 +1
As -2.56500000 +1 2.62600000 +1 0.36200000 +1
As -4.47800000 +1 3.21800000 +1 -2.05200000 +1
O 0.91900000 +1 4.91700000 +1 2.58200000 +1
As 2.47300000 +1 -3.80900000 +1 2.26500000 +1
As 1.91200000 +1 -0.59200000 +1 2.41400000 +1
O 1.46200000 +1 -2.29100000 +1 2.31000000 +1
O 0.61500000 +1 0.15500000 +1 1.63100000 +1
O -1.85800000 +1 -3.96400000 +1 -0.63400000 +1
O -1.13200000 +1 -3.06300000 +1 1.85700000 +1
O 1.64400000 +1 -0.74600000 +1 -0.40800000 +1
As -0.56100000 +1 -3.21700000 +1 0.14900000 +1
O -1.01100000 +1 -1.51800000 +1 0.04500000 +1
As 0.30300000 +1 0.00000000 +1 -4.53000000 +1
As -1.70100000 +1 5.84300000 +1 -4.31700000 +1
O -1.25200000 +1 4.14400000 +1 -4.21300000 +1
O -0.40400000 +1 6.59000000 +1 -3.53400000 +1
O -2.87800000 +1 2.47100000 +1 -5.79900000 +1
As 0.21100000 +1 6.43500000 +1 -1.90300000 +1
O -3.90700000 +1 3.37200000 +1 -3.76000000 +1
O -1.13100000 +1 5.68900000 +1 -6.02500000 +1
As -2.26200000 +1 2.62600000 +1 -4.16800000 +1
As -4.17500000 +1 3.21800000 +1 -6.58200000 +1
O 1.22200000 +1 4.91700000 +1 -1.94800000 +1
As 2.77600000 +1 -3.80900000 +1 -2.26500000 +1
As 2.21500000 +1 -0.59200000 +1 -2.11600000 +1
O 1.76500000 +1 -2.29100000 +1 -2.22000000 +1
O 0.91800000 +1 0.15500000 +1 -2.89900000 +1
O -1.55500000 +1 -3.96400000 +1 -5.16400000 +1
O -0.82900000 +1 -3.06300000 +1 -2.67300000 +1
O 1.94700000 +1 -0.74600000 +1 -4.93800000 +1
As -0.25800000 +1 -3.21700000 +1 -4.38100000 +1
O -0.70800000 +1 -1.51800000 +1 -4.48500000 +1
As 5.25000000 +1 0.00000000 +1 0.00000000 +1
As 3.24600000 +1 5.84300000 +1 0.21300000 +1
O 3.69500000 +1 4.14400000 +1 0.31700000 +1
O 4.54300000 +1 6.59000000 +1 0.99600000 +1
O 2.06900000 +1 2.47100000 +1 -1.26900000 +1
As 5.15800000 +1 6.43500000 +1 2.62700000 +1
O 1.04000000 +1 3.37200000 +1 0.77000000 +1
O 3.81600000 +1 5.68900000 +1 -1.49500000 +1
As 2.68500000 +1 2.62600000 +1 0.36200000 +1
As 0.77200000 +1 3.21800000 +1 -2.05200000 +1
O 6.16900000 +1 4.91700000 +1 2.58200000 +1
As 7.72300000 +1 -3.80900000 +1 2.26500000 +1
As 7.16200000 +1 -0.59200000 +1 2.41400000 +1
O 6.71200000 +1 -2.29100000 +1 2.31000000 +1
O 5.86500000 +1 0.15500000 +1 1.63100000 +1
O 3.39200000 +1 -3.96400000 +1 -0.63400000 +1
O 4.11800000 +1 -3.06300000 +1 1.85700000 +1
O 6.89400000 +1 -0.74600000 +1 -0.40800000 +1
As 4.68900000 +1 -3.21700000 +1 0.14900000 +1
O 4.23900000 +1 -1.51800000 +1 0.04500000 +1
As 5.55300000 +1 0.00000000 +1 -4.53000000 +1
As 3.54900000 +1 5.84300000 +1 -4.31700000 +1
O 3.99800000 +1 4.14400000 +1 -4.21300000 +1
O 4.84600000 +1 6.59000000 +1 -3.53400000 +1
O 2.37200000 +1 2.47100000 +1 -5.79900000 +1
As 5.46100000 +1 6.43500000 +1 -1.90300000 +1
O 1.34300000 +1 3.37200000 +1 -3.76000000 +1
O 4.11900000 +1 5.68900000 +1 -6.02500000 +1
As 2.98800000 +1 2.62600000 +1 -4.16800000 +1
As 1.07500000 +1 3.21800000 +1 -6.58200000 +1
O 6.47200000 +1 4.91700000 +1 -1.94800000 +1
As 8.02600000 +1 -3.80900000 +1 -2.26500000 +1
As 7.46500000 +1 -0.59200000 +1 -2.11600000 +1
O 7.01500000 +1 -2.29100000 +1 -2.22000000 +1
O 6.16800000 +1 0.15500000 +1 -2.89900000 +1
O 3.69500000 +1 -3.96400000 +1 -5.16400000 +1
O 4.42100000 +1 -3.06300000 +1 -2.67300000 +1
O 7.19700000 +1 -0.74600000 +1 -4.93800000 +1
As 4.99200000 +1 -3.21700000 +1 -4.38100000 +1
O 4.54200000 +1 -1.51800000 +1 -4.48500000 +1
Tv 0.00000000 +1 -12.87000000 +1 0.00000000 +1
Tv 0.60600000 +1 0.00000000 +1 -9.06000000 +1
Tv 10.50000000 +1 0.00000000 +1 0.00000000 +1
Optimized PM7 data set:
MERS=(1,2,2) GNORM=4
Claudetite (As2O3)
h=-157.1 hr=wikip
As -0.06499459 +1 0.02792063 +1 0.60119036 +1
As -1.97678499 +1 6.06605323 +1 0.33748726 +1
O -1.75131309 +1 4.29335487 +1 0.48826824 +1
O -0.47169116 +1 6.60621029 +1 1.37095984 +1
O -2.87603155 +1 2.18773374 +1 -1.37866500 +1
As 0.20282678 +1 5.97665056 +1 2.96705163 +1
O -3.86023899 +1 2.58225970 +1 1.07217752 +1
O -1.17328564 +1 6.15968315 +1 -1.27655042 +1
As -2.26155132 +1 2.65822631 +1 0.30076251 +1
As -4.40593148 +1 2.76080821 +1 -2.36366744 +1
O 0.74304966 +1 4.33732340 +1 2.92767608 +1
As 2.40846400 +1 -3.57932530 +1 2.89641977 +1
As 2.06309115 +1 -0.18318203 +1 3.26438013 +1
O 1.86378774 +1 -1.94217882 +1 2.96640406 +1
O 0.58040748 +1 0.45752563 +1 2.26806647 +1
O -1.85613576 +1 -3.92267287 +1 -0.48343446 +1
O -1.14060682 +1 -3.48782530 +1 2.16257083 +1
O 1.51369410 +1 0.02481861 +1 -0.20490284 +1
As -0.35371045 +1 -3.36450595 +1 0.54849637 +1
O -0.62983295 +1 -1.59284916 +1 0.41029872 +1
As 0.13188552 +1 0.14823619 +1 -4.47249619 +1
As -1.76716795 +1 6.21192842 +1 -4.77861214 +1
O -1.54681130 +1 4.44068795 +1 -4.59612070 +1
O -0.28061746 +1 6.74529490 +1 -3.71313730 +1
O -2.65580154 +1 2.34704224 +1 -6.47373191 +1
As 0.37506820 +1 6.10456753 +1 -2.10934293 +1
O -3.65308402 +1 2.71871373 +1 -4.01310276 +1
O -0.92668678 +1 6.30181506 +1 -6.37012394 +1
As -2.05519961 +1 2.80405898 +1 -4.78382264 +1
As -4.18671608 +1 2.93123722 +1 -7.45045427 +1
O 0.88992922 +1 4.45820763 +1 -2.14408906 +1
As 2.61706498 +1 -3.43127204 +1 -2.20874799 +1
As 2.29469380 +1 -0.03077094 +1 -1.82759885 +1
O 2.09919348 +1 -1.78531572 +1 -2.14083678 +1
O 0.79340945 +1 0.59041476 +1 -2.81518156 +1
O -1.63996766 +1 -3.77628803 +1 -5.58251564 +1
O -0.91890209 +1 -3.35859325 +1 -2.91452933 +1
O 1.70739191 +1 0.16776854 +1 -5.28607049 +1
As -0.13358464 +1 -3.24583388 +1 -4.53550275 +1
O -0.41575079 +1 -1.47508121 +1 -4.66667725 +1
As 5.02696902 +1 -0.11520123 +1 0.53825771 +1
As 3.17227484 +1 5.92687003 +1 0.22391913 +1
O 3.42531915 +1 4.15287602 +1 0.37368126 +1
O 4.68751699 +1 6.46201356 +1 1.25494267 +1
O 2.19449061 +1 2.08442874 +1 -1.45331148 +1
As 5.33074315 +1 5.81870276 +1 2.86019466 +1
O 1.28409989 +1 2.51544012 +1 1.01622376 +1
O 3.95915390 +1 6.03169115 +1 -1.39654583 +1
As 2.85933061 +1 2.53353195 +1 0.20228381 +1
As 0.69298068 +1 2.70171983 +1 -2.43872195 +1
O 5.81717792 +1 4.16527833 +1 2.85682097 +1
As 7.41140693 +1 -3.65255313 +1 2.85108928 +1
As 7.17985553 +1 -0.25236898 +1 3.18921772 +1
O 6.92212354 +1 -2.00138426 +1 2.88391279 +1
O 5.63643500 +1 0.33242183 +1 2.22729741 +1
O 3.27813853 +1 -4.07451951 +1 -0.60308162 +1
O 3.94466741 +1 -3.63467641 +1 2.04688672 +1
O 6.63000630 +1 -0.08510357 +1 -0.22635694 +1
As 4.76823941 +1 -3.51396868 +1 0.44796621 +1
O 4.49801668 +1 -1.74296309 +1 0.31305869 +1
As 5.25958787 +1 0.01231412 +1 -4.55582203 +1
As 3.40007278 +1 6.05314998 +1 -4.87414198 +1
O 3.64440555 +1 4.28004357 +1 -4.70502891 +1
O 4.90336920 +1 6.59043989 +1 -3.82626915 +1
O 2.40234438 +1 2.22874686 +1 -6.53223550 +1
As 5.51945819 +1 5.94395843 +1 -2.20884158 +1
O 1.48439184 +1 2.66315446 +1 -4.05787273 +1
O 4.19111165 +1 6.16578796 +1 -6.48934122 +1
As 3.05794008 +1 2.66413327 +1 -4.86815966 +1
As 0.92657838 +1 2.87197175 +1 -7.53399970 +1
O 5.97963319 +1 4.28369422 +1 -2.21029888 +1
As 7.62536306 +1 -3.52421548 +1 -2.23860534 +1
As 7.39008475 +1 -0.12333558 +1 -1.86838936 +1
O 7.14942984 +1 -1.86880405 +1 -2.18664206 +1
O 5.86961698 +1 0.45344353 +1 -2.86761668 +1
O 3.50893714 +1 -3.93902539 +1 -5.69161411 +1
O 4.16125960 +1 -3.49852739 +1 -3.04078489 +1
O 6.85348439 +1 0.06681900 +1 -5.33827447 +1
As 4.99948496 +1 -3.39241287 +1 -4.63590742 +1
O 4.75054208 +1 -1.62149298 +1 -4.78048567 +1
Tv 0.02811782 +1 -12.09111222 +1 -0.61091668 +1
Tv 0.41309180 +1 0.29054381 +1 -10.17779468 +1
Tv 10.10680864 +1 -0.22435078 +1 -0.13276061 +1
Optimized PM6 data set:
MERS=(1,2,2) GNORM=5 PM6
Claudetite (As2O3)
As -0.38495020 +1 -0.59339850 +1 0.75472396 +1
As -1.67488303 +1 6.37054915 +1 0.28632305 +1
O -1.64264540 +1 4.60936784 +1 0.29215475 +1
O -0.69611981 +1 6.77939602 +1 1.69714955 +1
O -2.97555080 +1 2.58911787 +1 -1.02867514 +1
As 0.40358401 +1 6.59437691 +1 3.06530798 +1
O -2.94460157 +1 2.56151404 +1 1.68225561 +1
O -0.55985224 +1 6.76287717 +1 -1.02533292 +1
As -1.87409573 +1 2.87455413 +1 0.31937988 +1
As -3.96821657 +1 2.88741564 +1 -2.45281264 +1
O 0.85402971 +1 4.89965245 +1 3.06297944 +1
As 2.30941608 +1 -4.06749769 +1 3.48625008 +1
As 1.71984410 +1 -0.61408160 +1 3.51779470 +1
O 1.91520752 +1 -2.36161005 +1 3.53721076 +1
O 0.65728576 +1 -0.28945626 +1 2.14306429 +1
O -1.53646741 +1 -4.50769178 +1 -0.51510053 +1
O -1.53370607 +1 -4.58085289 +1 2.19420027 +1
O 0.68700066 +1 -0.31123148 +1 -0.61227854 +1
As -0.50244108 +1 -4.08850679 +1 0.85122507 +1
O -0.58714538 +1 -2.32983320 +1 0.81804889 +1
As -0.29178885 +1 -0.55224546 +1 -4.64672723 +1
As -1.63412795 +1 6.35813294 +1 -5.12849660 +1
O -1.49747109 +1 4.60277590 +1 -5.12413685 +1
O -0.63790594 +1 6.80139491 +1 -3.74069613 +1
O -2.84346305 +1 2.65834090 +1 -6.46750963 +1
As 0.52001796 +1 6.64917293 +1 -2.41576595 +1
O -2.77132914 +1 2.57367784 +1 -3.71715166 +1
O -0.58317347 +1 6.82353358 +1 -6.46711016 +1
As -1.74195171 +1 2.87307153 +1 -5.10897442 +1
As -3.89421963 +1 2.96256173 +1 -7.84966056 +1
O 1.00390990 +1 4.96779429 +1 -2.47922482 +1
As 2.47090851 +1 -4.01803929 +1 -1.99885524 +1
As 1.85112376 +1 -0.56513706 +1 -1.91669387 +1
O 2.07794047 +1 -2.30942337 +1 -1.96204779 +1
O 0.79116276 +1 -0.24809791 +1 -3.29070228 +1
O -1.48730051 +1 -4.45236888 +1 -5.96260987 +1
O -1.37877679 +1 -4.52897806 +1 -3.24827504 +1
O 0.75145406 +1 -0.21362169 +1 -6.02537909 +1
As -0.39588455 +1 -4.05244811 +1 -4.63569355 +1
O -0.45580494 +1 -2.29471233 +1 -4.65535435 +1
As 4.74752195 +1 -0.33692673 +1 0.71088389 +1
As 3.43375686 +1 6.70274316 +1 0.21331056 +1
O 3.39312145 +1 4.94962212 +1 0.24287091 +1
O 4.50075542 +1 7.05201351 +1 1.57797731 +1
O 2.21125612 +1 2.87076990 +1 -1.09023069 +1
As 5.51900018 +1 6.82448997 +1 3.00207657 +1
O 2.19287098 +1 2.88585749 +1 1.64671297 +1
O 4.49834122 +1 7.07912372 +1 -1.14459966 +1
As 3.26252736 +1 3.20665362 +1 0.28492323 +1
As 1.18555822 +1 3.21571572 +1 -2.48412687 +1
O 5.86549423 +1 5.10731217 +1 3.08004260 +1
As 7.39536560 +1 -3.90944799 +1 3.61896988 +1
As 6.89248704 +1 -0.45549564 +1 3.45226212 +1
O 6.98408993 +1 -2.21099717 +1 3.53155703 +1
O 5.85104289 +1 -0.11311377 +1 2.06851159 +1
O 3.55034933 +1 -4.23837339 +1 -0.61830275 +1
O 3.39643730 +1 -4.22562643 +1 2.10333669 +1
O 5.78071998 +1 -0.10215482 +1 -0.69369805 +1
As 4.51446359 +1 -3.81761219 +1 0.79969819 +1
O 4.44632078 +1 -2.05847664 +1 0.76075526 +1
As 4.88906620 +1 -0.29599842 +1 -4.71200492 +1
As 3.48720808 +1 6.68262000 +1 -5.19738446 +1
O 3.56397815 +1 4.92984928 +1 -5.17650627 +1
O 4.58036000 +1 7.06313053 +1 -3.86210148 +1
O 2.36726086 +1 2.90693549 +1 -6.53065292 +1
As 5.64419168 +1 6.85101300 +1 -2.46921356 +1
O 2.37354110 +1 2.89424606 +1 -3.75499422 +1
O 4.48508116 +1 7.14732145 +1 -6.57750611 +1
As 3.41550356 +1 3.19114263 +1 -5.14203171 +1
As 1.26325074 +1 3.26264973 +1 -7.86336468 +1
O 6.00290039 +1 5.13845173 +1 -2.41224197 +1
As 7.54095960 +1 -3.86411550 +1 -1.82173754 +1
As 6.98981570 +1 -0.41087990 +1 -1.94544564 +1
O 7.13147553 +1 -2.16410770 +1 -1.89951968 +1
O 6.00344078 +1 -0.07124696 +1 -3.36489772 +1
O 3.62039193 +1 -4.20103112 +1 -6.05840138 +1
O 3.60427449 +1 -4.17859866 +1 -3.34713476 +1
O 5.93370255 +1 0.00749090 +1 -6.09717007 +1
As 4.66954577 +1 -3.78522839 +1 -4.69894800 +1
O 4.63638044 +1 -2.02688157 +1 -4.72936534 +1
Tv 1.73949325 +1 -13.73031313 +1 -2.11012857 +1
Tv 0.16337715 +1 0.10383635 +1 -10.86653354 +1
Tv 10.10190018 +1 0.49902359 +1 0.11795794 +1