Merge pull request #1705 from kwaters4/sp2_NN_bond

Fix bug of missing sp2 N-N bond data
materialsproject · Dec 11, 2019 · d281986 · d281986
2 parents b1050a3 + a432e7a
commit d281986
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diff --git a/pymatgen/core/bond_lengths.json b/pymatgen/core/bond_lengths.json
@@ -161,6 +161,15 @@
     ],
     "bond_order": 1.0
   },
+  {
+    "ref": "M. Carlotti, J. W. C. Johns, A. Trombetti, Canadian Journal of Physics, 1974, 52:340-344",
+    "length": 1.25,
+    "elements": [
+      "N",
+      "N"
+    ],
+    "bond_order": 2.0
+  },
   {
     "ref": "",
     "length": 1.1,

diff --git a/pymatgen/core/tests/test_bonds.py b/pymatgen/core/tests/test_bonds.py
@@ -105,6 +105,8 @@ def test_get_bond_order(self):
         self.assertAlmostEqual(get_bond_order(
             'C', 'Br', 2, tol=0.5, default_bl=1.9), 0.894736842105263)
         self.assertRaises(ValueError, get_bond_order, 'C', 'Br', 1.9)
+        self.assertAlmostEqual(get_bond_order(
+            'N', 'N', 1.25), 2)
 
 
 if __name__ == "__main__":