Materials Data on La2B3Cl by Materials Project
La2B3Cl crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent La2+ sites. In the first La2+ site, La2+ is bonded in a 7-coordinate geometry to four B1- and three Cl1- atoms. All La–B bond lengths are 2.70 Å. There are one shorter (3.17 Å) and two longer (3.21 Å) La–Cl bond lengths. In the second La2+ site, La2+ is bonded in a 9-coordinate geometry to six B1- and three equivalent Cl1- atoms. All La–B bond lengths are 2.73 Å. All La–Cl bond lengths are 3.15 Å. There are four inequivalent B1- sites. In the first B1- site, B1- is bonded to four equivalent La2+ and three B1- atoms to form a mixture of distorted edge and face-sharing BLa4B3 pentagonal bipyramids. There is two shorter (1.66 Å) and one longer (1.68 Å) B–B bond length. In the second B1- site, B1- is bonded to four equivalent La2+ and three B1- atoms to form a mixture of distorted edge and face-sharing BLa4B3 pentagonal bipyramids. There is two shorter (1.66 Å) and one longer (1.67 Å) B–B bond length. In the third B1- site, B1- is bonded in a 3-coordinate geometry to two equivalent La2+ and three B1- atoms. Both B–B bond lengths are 1.87 Å. In the fourth B1- site, B1- is bonded in a 3-coordinate geometry to two equivalent La2+ and three B1- atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six La2+ atoms. In the second Cl1- site, Cl1- is bonded in a 6-coordinate geometry to six equivalent La2+ atoms.