Materials Data on Ba2In13Ir4 by Materials Project

Abstract

Ba2Ir4In13 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 11-coordinate geometry to four Ir and twelve In atoms. There are two shorter (3.80 Å) and two longer (4.03 Å) Ba–Ir bond lengths. There are a spread of Ba–In bond distances ranging from 3.64–4.08 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to thirteen In atoms. There are a spread of Ba–In bond distances ranging from 3.45–3.90 Å. There are four inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.63–2.94 Å. In the second Ir site, Ir is bonded in a 7-coordinate geometry to two equivalent Ba and seven In atoms. There are a spread of Ir–In bond distances ranging from 2.63–2.88 Å. In the third Ir site, Ir is bonded in a 7-coordinate geometry to two equivalent Ba and seven In atoms. There are a spread of Ir–In bond distances ranging from 2.67–2.90 Å. In the fourth Ir site, Ir is bonded in a 9-coordinate geometry to nine In atoms. There are a spread of Ir–In bond distances ranging from 2.66–2.97 Å. There are thirteen inequivalent In sites. In the first In site, In is bonded in a 5-coordinate geometry to two equivalent Ba and three Ir atoms. In the second In site, In is bonded in a distorted linear geometry to two equivalent Ba and two Ir atoms. In the third In site, In is bonded in a 3-coordinate geometry to two equivalent Ba, three Ir, and four In atoms. There are a spread of In–In bond distances ranging from 3.05–3.14 Å. In the fourth In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and seven In atoms. There are a spread of In–In bond distances ranging from 3.21–3.38 Å. In the fifth In site, In is bonded in a 2-coordinate geometry to three Ba and two equivalent Ir atoms. In the sixth In site, In is bonded in a 4-coordinate geometry to one Ba, four Ir, and one In atom. In the seventh In site, In is bonded in a distorted linear geometry to two Ba, two Ir, and two equivalent In atoms. In the eighth In site, In is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Ir, and one In atom. The In–In bond length is 2.94 Å. In the ninth In site, In is bonded in a 3-coordinate geometry to three equivalent Ba, three Ir, and two equivalent In atoms. In the tenth In site, In is bonded in a 2-coordinate geometry to three Ir and two equivalent In atoms. In the eleventh In site, In is bonded in a 4-coordinate geometry to two equivalent Ba and two equivalent Ir atoms. In the twelfth In site, In is bonded in a 2-coordinate geometry to two equivalent Ba, two equivalent Ir, and two In atoms. In the thirteenth In site, In is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Ir, and one In atom.