DOI: 10.17188/1711605
title: Materials Data on Ba4Cu8P15 by Materials Project

description: Ba4Cu8P15 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve P+1.40- atoms to form distorted BaP12 cuboctahedra that share corners with two equivalent CuP4 tetrahedra and faces with eight CuP4 tetrahedra. There are a spread of Ba–P bond distances ranging from 3.24–3.36 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to fourteen P+1.40- atoms. There are a spread of Ba–P bond distances ranging from 3.20–3.36 Å. In the third Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven P+1.40- atoms. There are a spread of Ba–P bond distances ranging from 3.30–3.74 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five P+1.40- atoms. There are a spread of Ba–P bond distances ranging from 3.37–3.43 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to fourteen P+1.40- atoms. There are a spread of Ba–P bond distances ranging from 3.37–3.79 Å. There are eight inequivalent Cu+1.62+ sites. In the first Cu+1.62+ site, Cu+1.62+ is bonded to four P+1.40- atoms to form corner-sharing CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.29–2.37 Å. In the second Cu+1.62+ site, Cu+1.62+ is bonded to four P+1.40- atoms to form CuP4 tetrahedra that share corners with five CuP4 tetrahedra and a faceface with one BaP12 cuboctahedra. There are a spread of Cu–P bond distances ranging from 2.26–2.37 Å. In the third Cu+1.62+ site, Cu+1.62+ is bonded to four P+1.40- atoms to form CuP4 tetrahedra that share corners with six CuP4 tetrahedra and a faceface with one BaP12 cuboctahedra. There are a spread of Cu–P bond distances ranging from 2.32–2.44 Å. In the fourth Cu+1.62+ site, Cu+1.62+ is bonded to four P+1.40- atoms to form corner-sharing CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.38 Å. In the fifth Cu+1.62+ site, Cu+1.62+ is bonded to four P+1.40- atoms to form CuP4 tetrahedra that share a cornercorner with one BaP12 cuboctahedra and corners with five CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.38 Å. In the sixth Cu+1.62+ site, Cu+1.62+ is bonded to four P+1.40- atoms to form CuP4 tetrahedra that share corners with five CuP4 tetrahedra and a faceface with one BaP12 cuboctahedra. There are a spread of Cu–P bond distances ranging from 2.37–2.44 Å. In the seventh Cu+1.62+ site, Cu+1.62+ is bonded to four P+1.40- atoms to form corner-sharing CuP4 tetrahedra. There are a spread of Cu–P bond distances ranging from 2.34–2.49 Å. In the eighth Cu+1.62+ site, Cu+1.62+ is bonded to four P+1.40- atoms to form CuP4 tetrahedra that share corners with four CuP4 tetrahedra and a faceface with one BaP12 cuboctahedra. There are a spread of Cu–P bond distances ranging from 2.33–2.46 Å. There are fifteen inequivalent P+1.40- sites. In the first P+1.40- site, P+1.40- is bonded in a 2-coordinate geometry to four Ba2+ and two Cu+1.62+ atoms. In the second P+1.40- site, P+1.40- is bonded in a 2-coordinate geometry to three Ba2+ and two Cu+1.62+ atoms. In the third P+1.40- site, P+1.40- is bonded in a 3-coordinate geometry to three Ba2+ and three Cu+1.62+ atoms. In the fourth P+1.40- site, P+1.40- is bonded in a 2-coordinate geometry to three Ba2+, two Cu+1.62+, and two P+1.40- atoms. There are one shorter (2.24 Å) and one longer (2.33 Å) P–P bond lengths. In the fifth P+1.40- site, P+1.40- is bonded in a 3-coordinate geometry to three Ba2+, three Cu+1.62+, and one P+1.40- atom. The P–P bond length is 2.23 Å. In the sixth P+1.40- site, P+1.40- is bonded in a 1-coordinate geometry to four Ba2+ and one Cu+1.62+ atom. In the seventh P+1.40- site, P+1.40- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu+1.62+ atoms. In the eighth P+1.40- site, P+1.40- is bonded in a 2-coordinate geometry to three Ba2+ and two Cu+1.62+ atoms. In the ninth P+1.40- site, P+1.40- is bonded in a 2-coordinate geometry to three Ba2+, two Cu+1.62+, and one P+1.40- atom. In the tenth P+1.40- site, P+1.40- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu+1.62+ atoms. In the eleventh P+1.40- site, P+1.40- is bonded in a 2-coordinate geometry to three Ba2+ and two Cu+1.62+ atoms. In the twelfth P+1.40- site, P+1.40- is bonded in a 3-coordinate geometry to three Ba2+ and three Cu+1.62+ atoms. In the thirteenth P+1.40- site, P+1.40- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Cu+1.62+ atoms. In the fourteenth P+1.40- site, P+1.40- is bonded in a 2-coordinate geometry to two Ba2+ and two Cu+1.62+ atoms. In the fifteenth P+1.40- site, P+1.40- is bonded in a 2-coordinate geometry to three Ba2+, two Cu+1.62+, and one P+1.40- atom.