Materials Data on Ni10Sn5P3 by Materials Project

Abstract

Ni10Sn5P3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.55 Å. There are a spread of Ni–Sn bond distances ranging from 2.56–2.77 Å. There are one shorter (2.21 Å) and one longer (2.26 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.65 Å. There are a spread of Ni–Sn bond distances ranging from 2.56–2.74 Å. There are one shorter (2.20 Å) and one longer (2.25 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a 1-coordinate geometry to one Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.54–2.71 Å. The Ni–P bond length is 2.20 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are a spread of Ni–Sn bond distances ranging from 2.59–2.66 Å. The Ni–P bond length is 2.28 Å. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to four Sn and two equivalent P atoms. There are a spread of Ni–Sn bond distances ranging from 2.68–2.84 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.46 Å. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to four Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.58–2.90 Å. There are one shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted linear geometry to four Sn and two equivalent P atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Ni–Sn bond lengths. Both Ni–P bond lengths are 2.24 Å. In the ninth Ni site, Ni is bonded in a distorted bent 150 degrees geometry to three Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.60–2.69 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.77 Å) and one longer (2.81 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.20–2.34 Å. In the eleventh Ni site, Ni is bonded in a 2-coordinate geometry to four Sn and two equivalent P atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) Ni–Sn bond lengths. Both Ni–P bond lengths are 2.38 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 6-coordinate geometry to six Ni atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Ni atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Ni atoms.