Inorganic & Physical Chemistry

Reasoning Strategy

1. Crystal Structure Questions

When given crystal structure data, always COMPUTE don't guess:

1. Calculate unit cell volume for the crystal system:

   • Cubic: V = a^3
   • Tetragonal: V = a^2 * c
   • Orthorhombic: V = a * b * c
   • Monoclinic: V = a * b * c * sin(beta)
   • Triclinic: V = abc * sqrt(1 - cos^2(alpha) - cos^2(beta) - cos^2(gamma) + 2*cos(alpha)*cos(beta)*cos(gamma))
   • Hexagonal: V = a^2 * c * sqrt(3)/2

2. Verify density: d = (Z * M) / (V * Na * 1e-24) where V in ų, M in g/mol, Na = 6.022e23

3. Preferred: Use CrystalStructure_validate tool (via MCP/SDK). Fallback: python3 skills/tooluniverse-organic-chemistry/scripts/crystal_validator.py --a X --b Y --c Z --alpha A --beta B --gamma G --Z N --MW M --density D

4. For batch comparison (find the wrong dataset): Save datasets as JSON array and use --datasets path/to/datasets.json