Materials Data on Ba2Cu3P4 by Materials Project

Abstract

Ba2Cu3P4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine P+2.50- atoms. There are a spread of Ba–P bond distances ranging from 3.21–3.47 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four equivalent P+2.50- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. All Cu–P bond lengths are 2.50 Å. In the second Cu2+ site, Cu2+ is bonded to four P+2.50- atoms to form a mixture of edge and corner-sharing CuP4 tetrahedra. There are two shorter (2.34 Å) and two longer (2.48 Å) Cu–P bond lengths. There are two inequivalent P+2.50- sites. In the first P+2.50- site, P+2.50- is bonded in a 9-coordinate geometry to four equivalent Ba2+, four Cu2+, and one P+2.50- atom. The P–P bond length is 2.26 Å. In the second P+2.50- site, P+2.50- is bonded in a 8-coordinate geometry to five equivalent Ba2+, two equivalent Cu2+, and one P+2.50- atom.