Materials Data on Ba3Cu17AgP6 by Materials Project

Abstract

Ba3AgCu17P6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Cu and eight P atoms. There are four shorter (3.43 Å) and four longer (3.54 Å) Ba–Cu bond lengths. There are four shorter (3.41 Å) and four longer (3.42 Å) Ba–P bond lengths. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Cu and eight P atoms. There are two shorter (3.44 Å) and six longer (3.54 Å) Ba–Cu bond lengths. There are a spread of Ba–P bond distances ranging from 3.40–3.43 Å. Ag is bonded to twelve Cu atoms to form distorted corner-sharing AgCu12 cuboctahedra. There are a spread of Ag–Cu bond distances ranging from 2.65–2.94 Å. There are six inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two Ba, four Cu, and two P atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.54 Å. There are one shorter (2.31 Å) and one longer (2.32 Å) Cu–P bond lengths. In the second Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two Ba, one Ag, three Cu, and two P atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.60 Å. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–P bond lengths. In the third Cu site, Cu is bonded in a distorted bent 120 degrees geometry to two equivalent Ba, one Ag, three Cu, and two P atoms. There are one shorter (2.51 Å) and two longer (2.59 Å) Cu–Cu bond lengths. Both Cu–P bond lengths are 2.30 Å. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to one Ag, eleven Cu, and two P atoms. There are one shorter (2.87 Å) and two longer (2.89 Å) Cu–Cu bond lengths. Both Cu–P bond lengths are 2.58 Å. In the fifth Cu site, Cu is bonded in a 2-coordinate geometry to two equivalent Ag, ten Cu, and two equivalent P atoms. Both Cu–Cu bond lengths are 2.92 Å. Both Cu–P bond lengths are 2.58 Å. In the sixth Cu site, Cu is bonded in a distorted body-centered cubic geometry to twelve Cu atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Ba and five Cu atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Ba and five Cu atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Ba and five Cu atoms.