DOI: 10.17188/1677097
title: Materials Data on Li13(Si5Pd7)2 by Materials Project

description: Li13(Pd7Si5)2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to three Li, six Pd, and two equivalent Si atoms. There are a spread of Li–Li bond distances ranging from 2.59–2.69 Å. There are a spread of Li–Pd bond distances ranging from 2.58–3.05 Å. Both Li–Si bond lengths are 2.76 Å. In the second Li site, Li is bonded in a 8-coordinate geometry to three Li, seven Pd, and one Si atom. Both Li–Li bond lengths are 2.82 Å. There are a spread of Li–Pd bond distances ranging from 2.62–2.90 Å. The Li–Si bond length is 2.68 Å. In the third Li site, Li is bonded in a 8-coordinate geometry to two Li, six Pd, and four Si atoms. The Li–Li bond length is 2.56 Å. There are a spread of Li–Pd bond distances ranging from 2.65–2.74 Å. There are two shorter (2.79 Å) and two longer (3.02 Å) Li–Si bond lengths. In the fourth Li site, Li is bonded in a 2-coordinate geometry to three Li, six Pd, and four Si atoms. The Li–Li bond length is 2.74 Å. There are a spread of Li–Pd bond distances ranging from 2.67–2.94 Å. There are a spread of Li–Si bond distances ranging from 2.65–2.87 Å. In the fifth Li site, Li is bonded in a 2-coordinate geometry to two Li, five Pd, and three Si atoms. There are a spread of Li–Pd bond distances ranging from 2.48–2.97 Å. There are two shorter (2.69 Å) and one longer (2.80 Å) Li–Si bond lengths. In the sixth Li site, Li is bonded in a 12-coordinate geometry to four Li, six Pd, and four equivalent Si atoms. Both Li–Li bond lengths are 2.97 Å. There are four shorter (2.66 Å) and two longer (2.88 Å) Li–Pd bond lengths. All Li–Si bond lengths are 2.94 Å. In the seventh Li site, Li is bonded in a 9-coordinate geometry to one Li, seven Pd, and two equivalent Si atoms. There are a spread of Li–Pd bond distances ranging from 2.70–2.85 Å. Both Li–Si bond lengths are 2.79 Å. There are seven inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to three Li and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.39–2.54 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to seven Li and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.42–2.51 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Li and three Si atoms. There are one shorter (2.38 Å) and two longer (2.42 Å) Pd–Si bond lengths. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to five Li and four Si atoms. There are a spread of Pd–Si bond distances ranging from 2.48–2.62 Å. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to six Li and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.46 Å. In the sixth Pd site, Pd is bonded in a 10-coordinate geometry to seven Li and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.48 Å. In the seventh Pd site, Pd is bonded in a 9-coordinate geometry to six Li and three Si atoms. There are two shorter (2.40 Å) and one longer (2.43 Å) Pd–Si bond lengths. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 11-coordinate geometry to five Li, five Pd, and one Si atom. The Si–Si bond length is 2.66 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to four Li, four Pd, and two equivalent Si atoms. Both Si–Si bond lengths are 2.61 Å. In the third Si site, Si is bonded in a 11-coordinate geometry to two equivalent Li and six Pd atoms. In the fourth Si site, Si is bonded in a 10-coordinate geometry to four Li, one Pd, and three Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to three Li and six Pd atoms.