Materials Data on La2B3Br by Materials Project

Abstract

La2B3Br crystallizes in the hexagonal P-6m2 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 Br1- atoms. There are two shorter (2.70 Å) and two longer (2.71 Å) La–B bond lengths. There are two shorter (3.30 Å) and one longer (3.32 Å) La–Br bond lengths. In the second La2+ site, La2+ is bonded in a 9-coordinate geometry to six B1- and three equivalent Br1- atoms. All La–B bond lengths are 2.74 Å. All La–Br bond lengths are 3.26 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 face and edge-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 in a 3-coordinate geometry to two equivalent La2+ and three B1- atoms. Both B–B bond lengths are 1.89 Å. In the third B1- site, B1- is bonded to four equivalent La2+ and three B1- atoms to form a mixture of distorted face and edge-sharing BLa4B3 pentagonal bipyramids. There is two shorter (1.66 Å) and one longer (1.68 Å) B–B bond length. 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 Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six La2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six equivalent La2+ atoms.