DOI: 10.17188/1741423
title: Materials Data on Ba4P15Au8 by Materials Project

description: Ba4Au8P15 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 in a 2-coordinate geometry to eight Au+0.38- and twelve P+0.33- atoms. There are a spread of Ba–Au bond distances ranging from 3.36–3.57 Å. There are a spread of Ba–P bond distances ranging from 3.42–3.56 Å. In the second Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to six Au+0.38- and fourteen P+0.33- atoms. There are a spread of Ba–Au bond distances ranging from 3.39–3.51 Å. There are a spread of Ba–P bond distances ranging from 3.27–3.49 Å. In the third Ba2+ site, Ba2+ is bonded in a 3-coordinate geometry to seven Au+0.38- and nine P+0.33- atoms. There are a spread of Ba–Au bond distances ranging from 3.47–3.97 Å. There are a spread of Ba–P bond distances ranging from 3.39–3.82 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to four Au+0.38- and seven P+0.33- atoms. There are a spread of Ba–Au bond distances ranging from 3.43–3.61 Å. There are a spread of Ba–P bond distances ranging from 3.51–3.66 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Au+0.38- and thirteen P+0.33- atoms. There are a spread of Ba–Au bond distances ranging from 3.50–4.06 Å. There are a spread of Ba–P bond distances ranging from 3.53–3.93 Å. There are eight inequivalent Au+0.38- sites. In the first Au+0.38- site, Au+0.38- is bonded to four Ba2+ and four P+0.33- atoms to form a mixture of distorted face and corner-sharing AuBa4P4 tetrahedra. There are a spread of Au–P bond distances ranging from 2.45–2.54 Å. In the second Au+0.38- site, Au+0.38- is bonded to three Ba2+ and four P+0.33- atoms to form a mixture of distorted face and corner-sharing AuBa3P4 tetrahedra. There are a spread of Au–P bond distances ranging from 2.42–2.52 Å. In the third Au+0.38- site, Au+0.38- is bonded to four Ba2+ and four P+0.33- atoms to form distorted AuBa4P4 tetrahedra that share corners with six AuBa4P4 tetrahedra, an edgeedge with one AuBa4P4 tetrahedra, and faces with three AuBa3P4 tetrahedra. There are a spread of Au–P bond distances ranging from 2.48–2.52 Å. In the fourth Au+0.38- site, Au+0.38- is bonded in a 4-coordinate geometry to four Ba2+ and four P+0.33- atoms. There are a spread of Au–P bond distances ranging from 2.51–2.58 Å. In the fifth Au+0.38- site, Au+0.38- is bonded in a 4-coordinate geometry to three Ba2+ and four P+0.33- atoms. There are a spread of Au–P bond distances ranging from 2.46–2.56 Å. In the sixth Au+0.38- site, Au+0.38- is bonded in a 4-coordinate geometry to three Ba2+ and four P+0.33- atoms. There are a spread of Au–P bond distances ranging from 2.45–2.57 Å. In the seventh Au+0.38- site, Au+0.38- is bonded in a 4-coordinate geometry to three Ba2+ and four P+0.33- atoms. There are a spread of Au–P bond distances ranging from 2.49–2.66 Å. In the eighth Au+0.38- site, Au+0.38- is bonded in a 4-coordinate geometry to three Ba2+ and four P+0.33- atoms. There are a spread of Au–P bond distances ranging from 2.48–2.59 Å. There are fifteen inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 2-coordinate geometry to three Ba2+, two Au+0.38-, and two P+0.33- atoms. There are one shorter (2.21 Å) and one longer (2.34 Å) P–P bond lengths. In the second P+0.33- site, P+0.33- is bonded in a 2-coordinate geometry to three Ba2+, two Au+0.38-, and two P+0.33- atoms. There are one shorter (2.23 Å) and one longer (2.30 Å) P–P bond lengths. In the third P+0.33- site, P+0.33- is bonded in a 3-coordinate geometry to four Ba2+, one Au+0.38-, and two P+0.33- atoms. There are one shorter (2.19 Å) and one longer (2.28 Å) P–P bond lengths. In the fourth P+0.33- site, P+0.33- is bonded in a 2-coordinate geometry to two Ba2+, two Au+0.38-, and two P+0.33- atoms. The P–P bond length is 2.20 Å. In the fifth P+0.33- site, P+0.33- is bonded in a 4-coordinate geometry to two Ba2+, two Au+0.38-, and two P+0.33- atoms. The P–P bond length is 2.26 Å. In the sixth P+0.33- site, P+0.33- is bonded in a 4-coordinate geometry to three Ba2+, two Au+0.38-, and two P+0.33- atoms. The P–P bond length is 2.19 Å. In the seventh P+0.33- site, P+0.33- is bonded in a 2-coordinate geometry to two Ba2+, two Au+0.38-, and two P+0.33- atoms. The P–P bond length is 2.31 Å. In the eighth P+0.33- site, P+0.33- is bonded in a 2-coordinate geometry to three Ba2+, two Au+0.38-, and two P+0.33- atoms. The P–P bond length is 2.24 Å. In the ninth P+0.33- site, P+0.33- is bonded in a 2-coordinate geometry to one Ba2+, two Au+0.38-, and two P+0.33- atoms. The P–P bond length is 2.36 Å. In the tenth P+0.33- site, P+0.33- is bonded in a 2-coordinate geometry to four Ba2+, two Au+0.38-, and two P+0.33- atoms. The P–P bond length is 2.24 Å. In the eleventh P+0.33- site, P+0.33- is bonded in a 3-coordinate geometry to three Ba2+, three Au+0.38-, and one P+0.33- atom. In the twelfth P+0.33- site, P+0.33- is bonded in a 4-coordinate geometry to three Ba2+, three Au+0.38-, and one P+0.33- atom. The P–P bond length is 2.23 Å. In the thirteenth P+0.33- site, P+0.33- is bonded in a 2-coordinate geometry to two Ba2+, two Au+0.38-, and two P+0.33- atoms. In the fourteenth P+0.33- site, P+0.33- is bonded in a 4-coordinate geometry to four Ba2+, three Au+0.38-, and one P+0.33- atom. In the fifteenth P+0.33- site, P+0.33- is bonded in a 2-coordinate geometry to three Ba2+, two Au+0.38-, and two P+0.33- atoms.