Materials Data on La3Se4Cl by Materials Project
La3Se4Cl crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to five Se2- and two equivalent Cl1- atoms to form distorted edge-sharing LaSe5Cl2 pentagonal bipyramids. There are a spread of La–Se bond distances ranging from 2.88–3.09 Å. There are one shorter (2.84 Å) and one longer (3.01 Å) La–Cl bond lengths. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to seven Se2- and one Cl1- atom. There are a spread of La–Se bond distances ranging from 3.04–3.22 Å. The La–Cl bond length is 3.13 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to seven Se2- and one Cl1- atom. There are a spread of La–Se bond distances ranging from 3.01–3.30 Å. The La–Cl bond length is 3.11 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five La3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeLa5 square pyramids. In the second Se2- site, Se2- is bonded to five La3+ atoms to form a mixture of distorted edge, face, and corner-sharing SeLa5 square pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four La3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four La3+ atoms.