Materials Data on Ba2MnCu(P2O7)2 by Materials Project

Abstract

Ba2MnCu(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one CuO5 square pyramid. There are a spread of Mn–O bond distances ranging from 2.09–2.21 Å. Cu2+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share corners with five PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Cu–O bond distances ranging from 1.98–2.47 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one PO4 tetrahedra and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and a cornercorner with one PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CuO5 square pyramid, a cornercorner with one PO4 tetrahedra, and corners with two equivalent MnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent CuO5 square pyramids, a cornercorner with one PO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Cu2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Mn2+, one Cu2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Mn2+, one Cu2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Cu2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom.