Materials Data on BaCu2(PO4)2 by Materials Project

Abstract

BaCu2(PO4)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to one P5+ and eight O2- atoms. The Ba–P bond length is 2.80 Å. There are a spread of Ba–O bond distances ranging from 2.65–3.31 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to three O2- atoms. There are a spread of Ba–O bond distances ranging from 2.58–2.73 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 2-coordinate geometry to one P5+ and three O2- atoms. The Cu–P bond length is 2.01 Å. There are a spread of Cu–O bond distances ranging from 1.60–2.72 Å. In the second Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to one P5+ and four O2- atoms. The Cu–P bond length is 1.72 Å. There are a spread of Cu–O bond distances ranging from 1.60–2.41 Å. In the third Cu2+ site, Cu2+ is bonded in a 1-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.57–2.43 Å. In the fourth Cu2+ site, Cu2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.60–1.74 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to one Ba2+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.09–2.31 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to one Cu2+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.51–2.35 Å. In the third P5+ site, P5+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.42–2.41 Å. In the fourth P5+ site, P5+ is bonded in a 2-coordinate geometry to one Cu2+ and four O2- atoms. There are a spread of P–O bond distances ranging from 1.34–2.35 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+, one P5+, and one O2- atom. The O–O bond length is 1.97 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Cu2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, one Cu2+, one P5+, and two O2- atoms. The O–O bond length is 2.35 Å. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Cu2+, one P5+, and one O2- atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one Cu2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted L-shaped geometry to one Cu2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one P5+ atom.