49 Boron Nitride (BN)
(Previous) Lithium amide (LiNH2) (ICSD 51679)
(Back) Elements:
B 1
N 1
(Z = 32)
(Periodic Table)
(Next) BH3NH3
Unit Cell Parameters: a b c alpha beta gamma Volume Density Heat of Formation (Kcal/mol)
X-ray: 3.62 3.62 3.62 90.00 90.00 90.00 5.91 3.489 -62.2 calc'd using PM7
PM7: 3.73 3.73 3.73 90.00 90.00 90.00 6.49 3.177 -58.4 calc'd using PM7 (ref: -60.8)
PM6: 3.64 3.64 3.64 90.00 90.00 90.00 6.02 3.423 -75.5 calc'd using PM6
X-Ray PM7 PM6
X-Ray data set:
GRADIENTS 1SCF MERS=(4,4,4) BCC SYMMETRY
Boron nitride (BN)
H=-60.8 hr=crc05
B 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.56534000 +1 0.0000000 +0 0.0000000 +0 1 0 0
B 4.69602000 +0 38.9424410 +0 0.0000000 +0 2 1 0
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 3 2 1
B 2.99739790 +0 58.5178460 +0 -30.0000000 +0 4 3 1
N 1.56534000 +0 58.5178460 +0 180.0000000 +0 5 4 3
B 4.69602000 +0 38.9424410 +0 120.0000000 +0 6 5 1
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 7 6 5
B 5.34665397 +0 95.6004090 +0 -73.8978860 +0 8 7 3
N 1.56534000 +0 95.6004090 +0 180.0000000 +0 9 8 7
B 4.69602000 +0 38.9424410 +0 30.0000000 +0 10 9 5
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 11 10 9
B 2.99739790 +0 58.5178460 +0 -90.0000000 +0 12 11 5
N 1.56534000 +0 58.5178460 +0 180.0000000 +0 13 12 11
B 4.69602000 +0 38.9424410 +0 120.0000000 +0 14 13 9
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 15 14 13
B 5.92628159 +0 116.1182670 +0 13.8978860 +0 16 15 11
N 1.56534000 +0 116.1182670 +0 180.0000000 +0 17 16 15
B 4.69602000 +0 38.9424410 +0 -90.0000000 +0 18 17 5
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 19 18 17
B 5.34665397 +0 95.6004090 +0 46.1021140 +0 20 19 3
N 1.56534000 +0 95.6004090 +0 180.0000000 +0 21 20 19
B 4.69602000 +0 38.9424410 +0 -90.0000000 +0 22 21 9
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 23 22 21
B 2.99739790 +0 58.5178460 +0 30.0000000 +0 24 23 5
N 1.56534000 +0 58.5178460 +0 180.0000000 +0 25 24 23
B 4.69602000 +0 38.9424410 +0 -120.0000000 +0 26 25 9
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 27 26 25
B 5.34665397 +0 95.6004090 +0 46.1021140 +0 28 27 11
N 1.56534000 +0 95.6004090 +0 180.0000000 +0 29 28 27
B 4.69602000 +0 38.9424410 +0 30.0000000 +0 30 29 25
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 31 30 29
B 5.92628159 +0 116.1182670 +0 133.8978860 +0 32 31 13
N 1.56534000 +0 116.1182670 +0 180.0000000 +0 33 32 31
B 4.69602000 +0 38.9424410 +0 -90.0000000 +0 34 33 21
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 35 34 33
B 2.99739790 +0 58.5178460 +0 60.0000000 +0 36 35 23
N 1.56534000 +0 58.5178460 +0 180.0000000 +0 37 36 35
B 4.69602000 +0 38.9424410 +0 -90.0000000 +0 38 37 25
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 39 38 37
B 5.34665397 +0 95.6004090 +0 76.1021140 +0 40 39 27
N 1.56534000 +0 95.6004090 +0 -28.2724940 +0 41 40 19
B 4.69602000 +0 38.9424410 +0 -90.0000000 +0 42 41 29
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 43 42 41
B 2.99739790 +0 58.5178460 +0 -90.0000000 +0 44 43 37
N 1.56534000 +0 58.5178460 +0 180.0000000 +0 45 44 43
B 4.69602000 +0 38.9424410 +0 30.0000000 +0 46 45 43
N 1.56534000 +0 38.9424410 +0 0.0000000 +0 47 46 25
B 5.92628159 +0 116.1182670 +0 133.8978860 +0 48 47 31
N 1.56534000 +0 116.1182670 +0 65.4161090 +0 49 48 27
B 4.69602000 +0 38.9424410 +0 -120.0000000 +0 50 49 33
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 51 50 49
B 5.34665397 +0 95.6004090 +0 76.1021140 +0 52 51 39
N 1.56534000 +0 95.6004090 +0 180.0000000 +0 53 52 51
B 4.69602000 +0 38.9424410 +0 -90.0000000 +0 54 53 41
N 1.56534000 +0 38.9424410 +0 180.0000000 +0 55 54 53
B 2.99739790 +0 58.5178460 +0 60.0000000 +0 56 55 43
N 1.56534000 +0 58.5178460 +0 -33.5573100 +0 57 56 37
B 4.69602000 +0 38.9424410 +0 -90.0000000 +0 58 57 45
N 1.56534000 +0 38.9424410 +0 0.0000000 +0 59 58 37
B 5.34665397 +0 95.6004090 +0 -73.8978860 +0 60 59 55
N 1.56534000 +0 95.6004090 +0 180.0000000 +0 61 60 59
B 4.69602000 +0 38.9424410 +0 30.0000000 +0 62 61 57
N 1.56534000 +0 38.9424410 +0 0.0000000 +0 63 62 41
XX 2.55618952 +0 122.9789620 +0 -143.4132240 +0 7 6 5
XX 2.55618952 +0 103.8302250 +0 -88.6167320 +0 29 28 27
XX 2.55618952 +0 76.1697750 +0 91.3832680 +0 53 52 51
Tv 7.22999576 +0 0.0000000 +0 0.0000000 +0 1 65 2
Tv 7.22999576 +0 0.0000000 +0 0.0000000 +0 1 66 2
Tv 7.22999576 +0 0.0000000 +0 0.0000000 +0 1 67 2
Optimized PM7 data set:
GRADIENTS MERS=(4,4,4) BCC SYMMETRY GNORM=4
Boron nitride (BN)
H=-60.8 hr=crc05
B 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.61502093 +1 0.0000000 +0 0.0000000 +0 1 0 0
B 4.84506278 +0 38.9424410 +0 0.0000000 +0 2 1 0
N 1.61502093 +0 38.9424410 +0 180.0000000 +0 3 2 1
B 3.09252963 +0 58.5178460 +0 -30.0000000 +0 4 3 1
N 1.61502093 +0 58.5178460 +0 180.0000000 +0 5 4 3
B 4.84506278 +0 38.9424410 +0 120.0000000 +0 6 5 1
N 1.61502093 +0 38.9424410 +0 180.0000000 +0 7 6 5
B 5.51634664 +0 95.6004090 +0 -73.8978860 +0 8 7 3
N 1.61502093 +0 95.6004090 +0 180.0000000 +0 9 8 7
B 4.84506278 +0 38.9424410 +0 30.0000000 +0 10 9 5
N 1.61502093 +0 38.9424410 +0 180.0000000 +0 11 10 9
B 3.09252963 +0 58.5178460 +0 -90.0000000 +0 12 11 5
N 1.61502093 +0 58.5178460 +0 180.0000000 +0 13 12 11
B 4.84506278 +0 38.9424410 +0 120.0000000 +0 14 13 9
N 1.61502093 +0 38.9424410 +0 180.0000000 +0 15 14 13
B 6.11437055 +0 116.1182670 +0 13.8978860 +0 16 15 11
N 1.61502093 +0 116.1182670 +0 180.0000000 +0 17 16 15
B 4.84506278 +0 38.9424410 +0 -90.0000000 +0 18 17 5
N 1.61502093 +0 38.9424410 +0 180.0000000 +0 19 18 17
B 5.51634664 +0 95.6004090 +0 46.1021140 +0 20 19 3
N 1.61502093 +0 95.6004090 +0 180.0000000 +0 21 20 19
B 4.84506278 +0 38.9424410 +0 -90.0000000 +0 22 21 9
N 1.61502093 +0 38.9424410 +0 180.0000000 +0 23 22 21
B 3.09252963 +0 58.5178460 +0 30.0000000 +0 24 23 5
N 1.61502093 +0 58.5178460 +0 180.0000000 +0 25 24 23
B 4.84506278 +0 38.9424410 +0 -120.0000000 +0 26 25 9
N 1.61502093 +0 38.9424410 +0 180.0000000 +0 27 26 25
B 5.51634664 +0 95.6004090 +0 46.1021140 +0 28 27 11
N 1.61502093 +0 95.6004090 +0 180.0000000 +0 29 28 27
B 4.84506278 +0 38.9424410 +0 30.0000000 +0 30 29 25
N 1.61502093 +0 38.9424410 +0 180.0000000 +0 31 30 29
B 6.11437055 +0 116.1182670 +0 133.8978860 +0 32 31 13
N 1.61502093 +0 116.1182670 +0 180.0000000 +0 33 32 31
B 4.84506278 +0 38.9424410 +0 -90.0000000 +0 34 33 21
N 1.61502093 +0 38.9424410 +0 180.0000000 +0 35 34 33
B 3.09252963 +0 58.5178460 +0 60.0000000 +0 36 35 23
N 1.61502093 +0 58.5178460 +0 180.0000000 +0 37 36 35
B 4.84506278 +0 38.9424410 +0 -90.0000000 +0 38 37 25
N 1.61502093 +0 38.9424410 +0 180.0000000 +0 39 38 37
B 5.51634664 +0 95.6004090 +0 76.1021140 +0 40 39 27
N 1.61502093 +0 95.6004090 +0 -28.2724940 +0 41 40 19
B 4.84506278 +0 38.9424410 +0 -90.0000000 +0 42 41 29
N 1.61502093 +0 38.9424410 +0 180.0000000 +0 43 42 41
B 3.09252963 +0 58.5178460 +0 -90.0000000 +0 44 43 37
N 1.61502093 +0 58.5178460 +0 180.0000000 +0 45 44 43
B 4.84506278 +0 38.9424410 +0 30.0000000 +0 46 45 43
N 1.61502093 +0 38.9424410 +0 0.0000000 +0 47 46 25
B 6.11437055 +0 116.1182670 +0 133.8978860 +0 48 47 31
N 1.61502093 +0 116.1182670 +0 65.4161090 +0 49 48 27
B 4.84506278 +0 38.9424410 +0 -120.0000000 +0 50 49 33
N 1.61502093 +0 38.9424410 +0 180.0000000 +0 51 50 49
B 5.51634664 +0 95.6004090 +0 76.1021140 +0 52 51 39
N 1.61502093 +0 95.6004090 +0 180.0000000 +0 53 52 51
B 4.84506278 +0 38.9424410 +0 -90.0000000 +0 54 53 41
N 1.61502093 +0 38.9424410 +0 180.0000000 +0 55 54 53
B 3.09252963 +0 58.5178460 +0 60.0000000 +0 56 55 43
N 1.61502093 +0 58.5178460 +0 -33.5573100 +0 57 56 37
B 4.84506278 +0 38.9424410 +0 -90.0000000 +0 58 57 45
N 1.61502093 +0 38.9424410 +0 0.0000000 +0 59 58 37
B 5.51634664 +0 95.6004090 +0 -73.8978860 +0 60 59 55
N 1.61502093 +0 95.6004090 +0 180.0000000 +0 61 60 59
B 4.84506278 +0 38.9424410 +0 30.0000000 +0 62 61 57
N 1.61502093 +0 38.9424410 +0 0.0000000 +0 63 62 41
XX 2.63731813 +0 122.9789620 +0 -143.4132240 +0 7 6 5
XX 2.63731813 +0 103.8302250 +0 -88.6167320 +0 29 28 27
XX 2.63731813 +0 76.1697750 +0 91.3832680 +0 53 52 51
Tv 7.45946213 +0 0.0000000 +0 0.0000000 +0 1 65 2
Tv 7.45946213 +0 0.0000000 +0 0.0000000 +0 1 66 2
Tv 7.45946213 +0 0.0000000 +0 0.0000000 +0 1 67 2
Optimized PM6 data set:
MERS=(4,4,4) BCC SYMMETRY GNORM=4 PM6
Boron nitride (BN)
H=-60.8 hr=crc05 B-N = 1.5653
B 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 1.57536098 +1 0.0000000 +0 0.0000000 +0 1 0 0
B 4.72608294 +0 38.9424410 +0 0.0000000 +0 2 1 0
N 1.57536098 +0 38.9424410 +0 180.0000000 +0 3 2 1
B 3.01658662 +0 58.5178460 +0 -30.0000000 +0 4 3 1
N 1.57536098 +0 58.5178460 +0 180.0000000 +0 5 4 3
B 4.72608294 +0 38.9424410 +0 120.0000000 +0 6 5 1
N 1.57536098 +0 38.9424410 +0 180.0000000 +0 7 6 5
B 5.38088214 +0 95.6004090 +0 -73.8978860 +0 8 7 3
N 1.57536098 +0 95.6004090 +0 180.0000000 +0 9 8 7
B 4.72608294 +0 38.9424410 +0 30.0000000 +0 10 9 5
N 1.57536098 +0 38.9424410 +0 180.0000000 +0 11 10 9
B 3.01658662 +0 58.5178460 +0 -90.0000000 +0 12 11 5
N 1.57536098 +0 58.5178460 +0 180.0000000 +0 13 12 11
B 4.72608294 +0 38.9424410 +0 120.0000000 +0 14 13 9
N 1.57536098 +0 38.9424410 +0 180.0000000 +0 15 14 13
B 5.96422042 +0 116.1182670 +0 13.8978860 +0 16 15 11
N 1.57536098 +0 116.1182670 +0 180.0000000 +0 17 16 15
B 4.72608294 +0 38.9424410 +0 -90.0000000 +0 18 17 5
N 1.57536098 +0 38.9424410 +0 180.0000000 +0 19 18 17
B 5.38088214 +0 95.6004090 +0 46.1021140 +0 20 19 3
N 1.57536098 +0 95.6004090 +0 180.0000000 +0 21 20 19
B 4.72608294 +0 38.9424410 +0 -90.0000000 +0 22 21 9
N 1.57536098 +0 38.9424410 +0 180.0000000 +0 23 22 21
B 3.01658662 +0 58.5178460 +0 30.0000000 +0 24 23 5
N 1.57536098 +0 58.5178460 +0 180.0000000 +0 25 24 23
B 4.72608294 +0 38.9424410 +0 -120.0000000 +0 26 25 9
N 1.57536098 +0 38.9424410 +0 180.0000000 +0 27 26 25
B 5.38088214 +0 95.6004090 +0 46.1021140 +0 28 27 11
N 1.57536098 +0 95.6004090 +0 180.0000000 +0 29 28 27
B 4.72608294 +0 38.9424410 +0 30.0000000 +0 30 29 25
N 1.57536098 +0 38.9424410 +0 180.0000000 +0 31 30 29
B 5.96422042 +0 116.1182670 +0 133.8978860 +0 32 31 13
N 1.57536098 +0 116.1182670 +0 180.0000000 +0 33 32 31
B 4.72608294 +0 38.9424410 +0 -90.0000000 +0 34 33 21
N 1.57536098 +0 38.9424410 +0 180.0000000 +0 35 34 33
B 3.01658662 +0 58.5178460 +0 60.0000000 +0 36 35 23
N 1.57536098 +0 58.5178460 +0 180.0000000 +0 37 36 35
B 4.72608294 +0 38.9424410 +0 -90.0000000 +0 38 37 25
N 1.57536098 +0 38.9424410 +0 180.0000000 +0 39 38 37
B 5.38088214 +0 95.6004090 +0 76.1021140 +0 40 39 27
N 1.57536098 +0 95.6004090 +0 -28.2724940 +0 41 40 19
B 4.72608294 +0 38.9424410 +0 -90.0000000 +0 42 41 29
N 1.57536098 +0 38.9424410 +0 180.0000000 +0 43 42 41
B 3.01658662 +0 58.5178460 +0 -90.0000000 +0 44 43 37
N 1.57536098 +0 58.5178460 +0 180.0000000 +0 45 44 43
B 4.72608294 +0 38.9424410 +0 30.0000000 +0 46 45 43
N 1.57536098 +0 38.9424410 +0 0.0000000 +0 47 46 25
B 5.96422042 +0 116.1182670 +0 133.8978860 +0 48 47 31
N 1.57536098 +0 116.1182670 +0 65.4161090 +0 49 48 27
B 4.72608294 +0 38.9424410 +0 -120.0000000 +0 50 49 33
N 1.57536098 +0 38.9424410 +0 180.0000000 +0 51 50 49
B 5.38088214 +0 95.6004090 +0 76.1021140 +0 52 51 39
N 1.57536098 +0 95.6004090 +0 180.0000000 +0 53 52 51
B 4.72608294 +0 38.9424410 +0 -90.0000000 +0 54 53 41
N 1.57536098 +0 38.9424410 +0 180.0000000 +0 55 54 53
B 3.01658662 +0 58.5178460 +0 60.0000000 +0 56 55 43
N 1.57536098 +0 58.5178460 +0 -33.5573100 +0 57 56 37
B 4.72608294 +0 38.9424410 +0 -90.0000000 +0 58 57 45
N 1.57536098 +0 38.9424410 +0 0.0000000 +0 59 58 37
B 5.38088214 +0 95.6004090 +0 -73.8978860 +0 60 59 55
N 1.57536098 +0 95.6004090 +0 180.0000000 +0 61 60 59
B 4.72608294 +0 38.9424410 +0 30.0000000 +0 62 61 57
N 1.57536098 +0 38.9424410 +0 0.0000000 +0 63 62 41
XX 2.57255371 +0 122.9789620 +0 -143.4132240 +0 7 6 5
XX 2.57255371 +0 103.8302250 +0 -88.6167320 +0 29 28 27
XX 2.57255371 +0 76.1697750 +0 91.3832680 +0 53 52 51
Tv 7.27628069 +0 0.0000000 +0 0.0000000 +0 1 65 2
Tv 7.27628069 +0 0.0000000 +0 0.0000000 +0 1 66 2
Tv 7.27628069 +0 0.0000000 +0 0.0000000 +0 1 67 2