1119 Potassium perbromate KBrO4) (ICSD 15222)
(Previous) Potassium bromate (KBrO3) (ICSD 47173)
(Back) Elements:
K 1
Br 1
O 4
(Z = 4)
(Periodic Table)
(Next) Copper(i) bromide (CuBr)
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 7.49 2.96 8.93 90.00 90.00 90.00 197.96 3.070 24.4 calc'd using PM7
PM7: 7.39 2.97 8.86 90.13 91.42 89.98 194.63 3.123 -60.4 calc'd using PM7 (ref: -68.8)
PM6: 7.38 3.27 8.24 89.49 89.60 89.86 198.74 3.058 -18.7 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=(1,2,1) GNORM=4
Potassium perbromate KBrO4) (ICSD 15222)
h=-68.8 hr=crc
K 0.00688957 +1 -0.01202715 +1 -0.00790131 +1
K -3.90380104 +1 1.80082253 +1 1.65791637 +1
K -3.73620638 +1 -3.04567245 +1 1.21859717 +1
K 0.17572735 +1 -4.83756992 +1 -0.44925623 +1
Br -1.90461991 +1 -2.30570290 +1 -2.11834551 +1
Br -5.94720970 +1 -0.73814086 +1 -0.68014117 +1
Br -1.82432899 +1 -0.75242301 +1 3.32949684 +1
Br 2.21882912 +1 -2.31933456 +1 1.89074333 +1
O -1.01669201 +1 -3.28438191 +1 -3.01210671 +1
O -4.47189092 +1 -0.28126032 +1 -0.27222064 +1
O -2.71138789 +1 0.21981448 +1 4.23157717 +1
O 0.74368040 +1 -2.77705341 +1 1.48233068 +1
O -3.47654172 +1 -2.57091246 +1 -2.36409980 +1
O -7.03863094 +1 0.13781435 +1 0.12837531 +1
O -0.25243455 +1 -0.48786328 +1 3.57573556 +1
O 3.30818581 +1 -3.19831668 +1 1.08284716 +1
O -1.60967440 +1 -2.61071136 +1 -0.58037068 +1
O -6.13794491 +1 -0.46187815 +1 -2.23655721 +1
O -2.12569779 +1 -2.26365275 +1 3.73315341 +1
O 2.39359661 +1 -0.79633633 +1 1.45605530 +1
O -2.12188711 +1 -0.44720621 +1 1.79216928 +1
O 2.40792304 +1 -2.59674121 +1 3.44703112 +1
O -1.60155405 +1 -0.79588771 +1 -2.52436854 +1
O -6.12098456 +1 -2.26211577 +1 -0.24600223 +1
Tv 2.05665986 +1 5.24184771 +1 4.78755347 +1
Tv -0.03437141 +1 4.01702949 +1 -4.38085588 +1
Tv 8.44924399 +1 -1.95331731 +1 -1.83076550 +1
Optimized PM6 data set:
PM6 MERS=(1,2,1) GNORM=4
Potassium perbromate KBrO4) (ICSD 15222)
h=-68.8 hr=crc
K 0.04436928 +1 0.26586174 +1 -0.10195220 +1
K -3.58901628 +1 1.90871904 +1 1.41919324 +1
K -3.77247974 +1 -3.33678827 +1 1.32076107 +1
K -0.14124963 +1 -4.96066762 +1 -0.19574197 +1
Br -1.95094990 +1 -2.23796978 +1 -2.13059092 +1
Br -5.90655285 +1 -0.70687402 +1 -0.68549666 +1
Br -1.77801232 +1 -0.82631325 +1 3.34995763 +1
Br 2.17718707 +1 -2.35038382 +1 1.89993304 +1
O -0.96175159 +1 -3.16426873 +1 -2.88145296 +1
O -4.60683408 +1 -0.06146012 +1 -0.19277848 +1
O -2.77280103 +1 0.06892138 +1 4.13141158 +1
O 0.87088191 +1 -2.97867352 +1 1.40294041 +1
O -3.39760120 +1 -2.63542032 +1 -2.52899718 +1
O -7.08522163 +1 -0.01987502 +1 0.02783105 +1
O -0.33407882 +1 -0.42247443 +1 3.75502030 +1
O 3.35063311 +1 -3.05455160 +1 1.19068520 +1
O -1.83188691 +1 -2.49604843 +1 -0.62283926 +1
O -5.98670786 +1 -0.49219726 +1 -2.20171816 +1
O -1.96281500 +1 -2.29912384 +1 3.70969949 +1
O 2.14074450 +1 -0.85777338 +1 1.53380386 +1
O -1.90504496 +1 -0.52455344 +1 1.85132970 +1
O 2.24658331 +1 -2.56110964 +1 3.41616826 +1
O -1.74624468 +1 -0.77900767 +1 -2.53517801 +1
O -5.84736416 +1 -2.20040665 +1 -0.32400411 +1
Tv 2.30926400 +1 5.56206354 +1 4.27103234 +1
Tv -0.12918098 +1 4.02322751 +1 -5.14186932 +1
Tv 7.84524497 +1 -1.84737295 +1 -1.73657154 +1