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DOE OSTI2020

Materials Data on Pr(SiNi)2 by Materials Project

PrNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Pr–Si bond lengths are 3.14 Å. Ni+2.50+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.34 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Pr3+, four equivalent Ni+2.50+, and one Si4- atom. The Si–Si bond length is 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSi2Ni by Materials Project

PrNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Pr4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Pr–Si bond distances ranging from 3.12–3.20 Å. Ni4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.37 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Pr4+ and four equivalent Ni4+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Pr4+, one Ni4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.44 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Si3Ni2 by Materials Project

Pr6Ni2Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Pr–Ni bond lengths are 3.03 Å. There are two shorter (3.15 Å) and one longer (3.21 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (3.04 Å) and one longer (3.06 Å) Pr–Ni bond lengths. Both Pr–Si bond lengths are 3.19 Å. In the third Pr site, Pr is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (3.01 Å) and one longer (3.12 Å) Pr–Ni bond lengths. Both Pr–Si bond lengths are 3.20 Å. In the fourth Pr site, Pr is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (3.02 Å) and two longer (3.16 Å) Pr–Ni bond lengths. The Pr–Si bond length is 3.18 Å. In the fifth Pr site, Pr is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (3.05 Å) and two longer (3.13 Å) Pr–Ni bond lengths. The Pr–Si bond length is 3.19 Å. In the sixth Pr site, Pr is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Pr–Ni bond lengths are 3.03 Å. All Pr–Si bond lengths are 3.18 Å. In the seventh Pr site, Pr is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Pr–Si bond distances ranging from 3.12–3.26 Å. In the eighth Pr site, Pr is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Pr–Ni bond length is 3.22 Å. There are a spread of Pr–Si bond distances ranging from 3.14–3.30 Å. In the ninth Pr site, Pr is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Pr–Ni bond length is 3.17 Å. There are a spread of Pr–Si bond distances ranging from 3.14–3.29 Å. In the tenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.35 Å. There are three shorter (3.15 Å) and two longer (3.22 Å) Pr–Si bond lengths. In the eleventh Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.23 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.32 Å. In the twelfth Pr site, Pr is bonded in a 7-coordinate geometry to four Ni and three Si atoms. There are two shorter (3.14 Å) and two longer (3.32 Å) Pr–Ni bond lengths. There are two shorter (3.09 Å) and one longer (3.24 Å) Pr–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to six Pr and two equivalent Ni atoms. There are one shorter (2.28 Å) and one longer (2.29 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Pr and one Si atom. The Ni–Si bond length is 2.44 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight Pr and one Si atom. The Ni–Si bond length is 2.46 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are two shorter (2.47 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.54 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSiNi by Materials Project

PrNiSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Pr3+ is bonded to six Si4- atoms to form a mixture of distorted face, edge, and corner-sharing PrSi6 pentagonal pyramids. There are two shorter (3.15 Å) and four longer (3.16 Å) Pr–Si bond lengths. Ni1+ is bonded in a trigonal planar geometry to three Si4- atoms. All Ni–Si bond lengths are 2.37 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Pr3+ and three equivalent Ni1+ atoms. There are two shorter (3.15 Å) and four longer (3.16 Å) Si–Pr bond lengths. All Si–Ni bond lengths are 2.37 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Pr3+ and three equivalent Ni1+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Pr3+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSi2Ni9 by Materials Project

PrNi9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 3.05–3.19 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Pr, eight equivalent Ni, and four equivalent Si atoms. All Ni–Ni bond lengths are 2.62 Å. All Ni–Si bond lengths are 2.58 Å. In the second Ni site, Ni is bonded to two equivalent Pr, eight Ni, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing NiPr2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.58 Å. There are one shorter (2.33 Å) and one longer (2.38 Å) Ni–Si bond lengths. Si is bonded in a 12-coordinate geometry to ten Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Si3Ni by Materials Project

Pr3NiSi3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Si4- atoms. There are a spread of Pr–Si bond distances ranging from 3.14–3.32 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Pr–Si bond distances ranging from 3.07–3.30 Å. In the third Pr3+ site, Pr3+ is bonded to five Si4- atoms to form a mixture of distorted corner and edge-sharing PrSi5 trigonal bipyramids. There are four shorter (3.08 Å) and one longer (3.26 Å) Pr–Si bond lengths. Ni3+ is bonded in a trigonal planar geometry to three Si4- atoms. There are one shorter (2.27 Å) and two longer (2.34 Å) Ni–Si bond lengths. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Pr3+ and two equivalent Ni3+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Pr3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.48 Å. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six Pr3+, one Ni3+, and two equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(SiNi3)2 by Materials Project

Pr3(Ni3Si)2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.89 Å) and four longer (2.99 Å) Pr–Ni bond lengths. All Pr–Si bond lengths are 3.18 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Pr, four equivalent Ni, and two equivalent Si atoms. All Ni–Ni bond lengths are 2.58 Å. Both Ni–Si bond lengths are 2.46 Å. Si is bonded to six equivalent Pr and six equivalent Ni atoms to form a mixture of corner and face-sharing SiPr6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗