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DOE OSTI2020

Materials Data on Ni10SnP3 by Materials Project

Ni10SnP3 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. All Ni–P bond lengths are 2.29 Å. In the second Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Sn and two equivalent P atoms. Both Ni–Sn bond lengths are 2.87 Å. Both Ni–P bond lengths are 2.25 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to one Ni, one Sn, and three P atoms. The Ni–Ni bond length is 2.51 Å. The Ni–Sn bond length is 2.61 Å. There are two shorter (2.20 Å) and one longer (2.29 Å) Ni–P bond lengths. In the fourth Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, two Sn, and two equivalent P atoms. The Ni–Ni bond length is 2.78 Å. There are one shorter (2.65 Å) and one longer (3.03 Å) Ni–Sn bond lengths. Both Ni–P bond lengths are 2.29 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to one Ni, one Sn, and three P atoms. The Ni–Ni bond length is 2.72 Å. The Ni–Sn bond length is 2.61 Å. There are two shorter (2.27 Å) and one longer (2.31 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to nine Ni, one Sn, and three equivalent P atoms. The Ni–Sn bond length is 2.54 Å. All Ni–P bond lengths are 2.40 Å. In the seventh Ni site, Ni is bonded in a 4-coordinate geometry to one Sn and three equivalent P atoms. The Ni–Sn bond length is 2.45 Å. All Ni–P bond lengths are 2.36 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Ni atoms. In the second Sn site, Sn is bonded in a 5-coordinate geometry to fourteen Ni atoms. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Ni atoms. In the second P site, P is bonded in a body-centered cubic geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2SnP by Materials Project

Ni2SnP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Ni, three equivalent Sn, and three equivalent P atoms. There are one shorter (2.51 Å) and one longer (2.65 Å) Ni–Ni bond lengths. There are one shorter (2.59 Å) and two longer (2.61 Å) Ni–Sn bond lengths. There are two shorter (2.28 Å) and one longer (2.29 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to two equivalent Ni, two equivalent Sn, and three equivalent P atoms. Both Ni–Sn bond lengths are 2.70 Å. There are one shorter (2.21 Å) and two longer (2.31 Å) Ni–P bond lengths. Sn is bonded in a 5-coordinate geometry to five Ni atoms. P is bonded in a 6-coordinate geometry to six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni10Sn5P3 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni21(SnP3)2 by Materials Project

Ni21(SnP3)2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted bent 150 degrees geometry to one Ni and two equivalent P atoms. The Ni–Ni bond length is 2.73 Å. Both Ni–P bond lengths are 2.16 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to one Sn and three equivalent P atoms. The Ni–Sn bond length is 2.57 Å. All Ni–P bond lengths are 2.27 Å. In the third Ni site, Ni is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent P atoms. All Ni–P bond lengths are 2.91 Å. Sn is bonded in a distorted tetrahedral geometry to four equivalent Ni atoms. P is bonded in a 8-coordinate geometry to nine Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni13Sn8P3 by Materials Project

Ni13Sn8P3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Ni sites. In the first 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–Ni bond distances ranging from 2.57–2.74 Å. There are a spread of Ni–Sn bond distances ranging from 2.58–2.71 Å. The Ni–P bond length is 2.24 Å. 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 2.56 Å. There are a spread of Ni–Sn bond distances ranging from 2.59–2.74 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Ni–P bond lengths. In the third 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 (2.86 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.20–2.38 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 one shorter (2.57 Å) and one longer (2.63 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.57–2.70 Å. The Ni–P bond length is 2.25 Å. In the fifth 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 2.60–3.05 Å. There are one shorter (2.23 Å) and one longer (2.28 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 (2.85 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.38 Å. In the seventh Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.63 Å. There are a spread of Ni–Sn bond distances ranging from 2.63–2.72 Å. There are one shorter (2.21 Å) and one longer (2.24 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted body-centered cubic geometry to two Ni and six Sn atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.54–2.65 Å. In the ninth Ni site, Ni is bonded in a 1-coordinate geometry to two Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.60 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.69 Å. The Ni–P bond length is 2.23 Å. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.80 Å) and one longer (2.83 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.20–2.38 Å. In the eleventh 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 2.64–2.72 Å. The Ni–P bond length is 2.28 Å. In the twelfth Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are one shorter (2.57 Å) and one longer (2.65 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.63–2.70 Å. The Ni–P bond length is 2.28 Å. In the thirteenth Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.63 Å. There are a spread of Ni–Sn bond distances ranging from 2.64–2.72 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Ni–P bond lengths. In the fourteenth 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 2.63 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.69 Å. The Ni–P bond length is 2.27 Å. In the fifteenth Ni site, Ni is bonded in a distorted body-centered cubic geometry to two Ni and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.56–2.64 Å. In the sixteenth Ni site, Ni is bonded in a 2-coordinate geometry to three Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.60–2.73 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Ni–P bond lengths. In the seventeenth 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 2.63–2.70 Å. The Ni–P bond length is 2.28 Å. In the eighteenth Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, three Sn, and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.60–2.73 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Ni–P bond lengths. In the nineteenth 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 (2.67 Å) Ni–Sn bond lengths. Both Ni–P bond lengths are 2.30 Å. In the twentieth Ni site, Ni is bonded in a 2-coordinate geometry to three Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.61–2.73 Å. There are one shorter (2.23 Å) and one longer (2.24 Å) Ni–P bond lengths. In the twenty-first Ni site, Ni is bonded in a 1-coordinate geometry to one Ni, five Sn, and one P atom. There are a spread of Ni–Sn bond distances ranging from 2.57–2.73 Å. The Ni–P bond length is 2.19 Å. In the twenty-second Ni site, Ni is bonded in a distorted water-like geometry to three Sn and two equivalent P atoms. There are a spread of Ni–Sn bond distances ranging from 2.70–2.87 Å. There are one shorter (2.21 Å) and one longer (2.24 Å) Ni–P bond lengths. In the twenty-third Ni site, Ni is bonded in a 2-coordinate geometry to three Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.73 Å. There are one shorter (2.20 Å) and one longer (2.23 Å) Ni–P bond lengths. In the twenty-fourth Ni site, Ni is bonded in a 1-coordinate geometry to two Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.60 Å. There are a spread of Ni–Sn bond distances ranging from 2.61–2.71 Å. The Ni–P bond length is 2.23 Å. In the twenty-fifth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.79 Å) and one longer (2.86 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.39 Å. In the twenty-sixth Ni site, Ni is bonded in a distorted body-centered cubic geometry to two Ni and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.65 Å. In the twenty-seventh Ni site, Ni is bonded in a distorted body-centered cubic geometry to two equivalent Ni and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.59–2.63 Å. There are sixteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six 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 6-coordinate geometry to six Ni atoms. In the sixth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the seventh Sn site, Sn is bonded in a 6-coordinate geometry to seven Ni atoms. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the ninth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the tenth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the twelfth Sn site, Sn is bonded in a 5-coordinate geometry to five Ni atoms. In the thirteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the fourteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the fifteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the sixteenth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. There are six 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 6-coordinate geometry to six Ni atoms. In the fourth P site, P is bonded in a 7-coordinate geometry to seven Ni atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to seven Ni atoms. In the sixth P site, P is bonded in a 7-coordinate geometry to seven Ni atoms.

36 MATERIALS SCIENCE↗