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DOE OSTI2020

Materials Data on CeSi2Ni by Materials Project

CeNiSi2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce4+ is bonded in a 10-coordinate geometry to ten Si4- atoms. There are a spread of Ce–Si bond distances ranging from 3.08–3.14 Å. Ni4+ is bonded in a 5-coordinate geometry to five Si4- atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.34 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 8-coordinate geometry to four equivalent Ce4+ and four equivalent Ni4+ atoms. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+, one Ni4+, and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSiNi by Materials Project

CeNiSi crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Ce3+ is bonded to six equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing CeSi6 pentagonal pyramids. There are four shorter (3.06 Å) and two longer (3.10 Å) Ce–Si bond lengths. Ni1+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. There are two shorter (2.32 Å) and one longer (2.35 Å) Ni–Si bond lengths. Si4- is bonded in a 9-coordinate geometry to six equivalent Ce3+ and three equivalent Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSi4Ni9 by Materials Project

CeNi9Si4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.27 Å. There are three inequivalent Ni+1.44+ sites. In the first Ni+1.44+ site, Ni+1.44+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.45 Å) and two longer (2.50 Å) Ni–Si bond lengths. In the second Ni+1.44+ site, Ni+1.44+ is bonded to four equivalent Si4- atoms to form a mixture of distorted edge and corner-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.29–2.50 Å. In the third Ni+1.44+ site, Ni+1.44+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Si4- atoms. All Ni–Si bond lengths are 2.31 Å. Si4- is bonded in a 12-coordinate geometry to two equivalent Ce3+, nine Ni+1.44+, and one Si4- atom. The Si–Si bond length is 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(SiNi)2 by Materials Project

CeNi2Si2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce4+ is bonded in a distorted body-centered cubic geometry to eight equivalent Si4- atoms. All Ce–Si bond lengths are 3.10 Å. Ni2+ is bonded to four equivalent Si4- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.33 Å. Si4- is bonded in a 9-coordinate geometry to four equivalent Ce4+, four equivalent Ni2+, and one Si4- atom. The Si–Si bond length is 2.43 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Si4Ni)2 by Materials Project

Ce3Ni2Si8 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 12-coordinate geometry to sixteen Si2- atoms. There are a spread of Ce–Si bond distances ranging from 3.16–3.28 Å. In the second Ce4+ site, Ce4+ is bonded in a 10-coordinate geometry to ten Si2- atoms. There are a spread of Ce–Si bond distances ranging from 3.08–3.19 Å. Ni2+ is bonded in a 5-coordinate geometry to five Si2- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.35 Å. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 8-coordinate geometry to four Ce4+, two equivalent Ni2+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to six equivalent Ce4+, one Ni2+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.44 Å. In the third Si2- site, Si2- is bonded in a 8-coordinate geometry to four Ce4+, two equivalent Ni2+, and two equivalent Si2- atoms. Both Si–Si bond lengths are 2.45 Å. In the fourth Si2- site, Si2- is bonded in a 9-coordinate geometry to four equivalent Ce4+ and five Si2- atoms. The Si–Si bond length is 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(SiNi3)2 by Materials Project

Ce3Ni6Si2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight equivalent Ni and four equivalent Si atoms. There are four shorter (2.80 Å) and four longer (3.03 Å) Ce–Ni bond lengths. All Ce–Si bond lengths are 3.13 Å. Ni is bonded in a 12-coordinate geometry to four equivalent Ce, six equivalent Ni, and two equivalent Si atoms. There are four shorter (2.55 Å) and two longer (2.85 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.46 Å. Si is bonded to six equivalent Ce and six equivalent Ni atoms to form a mixture of corner and face-sharing SiCe6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce14Si11Ni6 by Materials Project

Ce14Ni6Si11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.90 Å) and one longer (2.93 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.03–3.16 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.06–3.25 Å. In the third Ce site, Ce is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.81 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.16 Å. In the fourth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 2.99–3.55 Å. In the fifth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.13–3.18 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.24 Å. In the sixth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.85 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.18 Å. In the seventh Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.93 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.09 Å. In the eighth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.12–3.20 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.24 Å. In the ninth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.02–3.05 Å. In the tenth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.85 Å) and one longer (2.86 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.00–3.17 Å. In the eleventh Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.86 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.15 Å. In the twelfth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.87 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.18 Å. In the thirteenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (3.01 Å) and one longer (3.02 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.17 Å. In the fourteenth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.11–3.21 Å. There are a spread of Ce–Si bond distances ranging from 3.07–3.16 Å. In the fifteenth Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.85 Å. There are a spread of Ce–Si bond distances ranging from 3.06–3.16 Å. In the sixteenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.15 Å. In the seventeenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.02–3.06 Å. In the eighteenth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.88 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.19 Å. In the nineteenth Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.93 Å. There are a spread of Ce–Si bond distances ranging from 3.02–3.11 Å. In the twentieth Ce site, Ce is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing CeSi8Ni4 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.10–3.12 Å. There are a spread of Ce–Si bond distances ranging from 3.11–3.17 Å. In the twenty-first Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 2.99–3.17 Å. In the twenty-second Ce site, Ce is bonded to six Ni and six Si atoms to form a mixture of edge and face-sharing CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.13–3.20 Å. There are a spread of Ce–Si bond distances ranging from 3.07–3.17 Å. In the twenty-third Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.88 Å. There are a spread of Ce–Si bond distances ranging from 2.99–3.16 Å. In the twenty-fourth Ce site, Ce is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.82 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.15 Å. In the twenty-fifth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.00–3.58 Å. In the twenty-sixth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.92 Å) and one longer (2.93 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.03–3.16 Å. In the twenty-seventh Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.07–3.25 Å. In the twenty-eighth Ce site, Ce is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing CeSi8Ni4 cuboctahedra. There are three shorter (3.12 Å) and one longer (3.13 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.13–3.19 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.39–2.43 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.40 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.37 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.37 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are one shorter (2.36 Å) and two longer (2.39 Å) Ni–Si bond lengths. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.36 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. All Ni–Si bond lengths are 2.42 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.41–2.43 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.31–2.38 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.39–2.44 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.42 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.35–2.43 Å. There are twenty-two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.45 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.43 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the ninth Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.45 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the nineteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the twentieth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the twenty-first Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the twenty-second Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Si3Ni by Materials Project

Ce2NiSi3 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ce4+ is bonded in a distorted q4 geometry to nine Si4- atoms. There are three shorter (3.05 Å) and six longer (3.13 Å) Ce–Si bond lengths. Ni4+ is bonded in a trigonal planar geometry to three equivalent Si4- atoms. All Ni–Si bond lengths are 2.35 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+ and three equivalent Si4- atoms. All Si–Si bond lengths are 2.35 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+ and three equivalent Ni4+ atoms. In the third Si4- site, Si4- is bonded in a 9-coordinate geometry to six equivalent Ce4+ and three equivalent Si4- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Si2Ni15 by Materials Project

Ce2Ni15Si2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.89–3.26 Å. In the second Ce site, Ce is bonded in a 8-coordinate geometry to eighteen Ni and two equivalent Si atoms. There are a spread of Ce–Ni bond distances ranging from 2.94–3.16 Å. Both Ce–Si bond lengths are 2.92 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to two equivalent Ce, eight Ni, and two equivalent Si atoms to form NiCe2Si2Ni8 cuboctahedra that share corners with fourteen NiCe2Si2Ni8 cuboctahedra, edges with six equivalent NiCe3SiNi8 cuboctahedra, and faces with ten NiCe2Si2Ni8 cuboctahedra. There are four shorter (2.39 Å) and four longer (2.44 Å) Ni–Ni bond lengths. Both Ni–Si bond lengths are 2.54 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to two Ce, eight Ni, and two equivalent Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.44–2.55 Å. Both Ni–Si bond lengths are 2.77 Å. In the third Ni site, Ni is bonded to three Ce, eight Ni, and one Si atom to form a mixture of edge, corner, and face-sharing NiCe3SiNi8 cuboctahedra. Both Ni–Ni bond lengths are 2.42 Å. The Ni–Si bond length is 2.58 Å. Si is bonded in a 2-coordinate geometry to one Ce, twelve Ni, and one Si atom. The Si–Si bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce10Si5Ni by Materials Project

Ce10NiSi5 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded to one Ni and five Si atoms to form corner-sharing CeSi5Ni octahedra. The corner-sharing octahedra tilt angles range from 0–58°. The Ce–Ni bond length is 3.10 Å. There are a spread of Ce–Si bond distances ranging from 3.08–3.21 Å. In the second Ce site, Ce is bonded in a 5-coordinate geometry to one Ni and four Si atoms. The Ce–Ni bond length is 3.03 Å. There are two shorter (3.06 Å) and two longer (3.07 Å) Ce–Si bond lengths. In the third Ce site, Ce is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ce–Si bond distances ranging from 3.01–3.07 Å. In the fourth Ce site, Ce is bonded in a 5-coordinate geometry to one Ni and four Si atoms. The Ce–Ni bond length is 3.02 Å. There are a spread of Ce–Si bond distances ranging from 3.00–3.09 Å. Ni is bonded in a 9-coordinate geometry to eight Ce and one Si atom. The Ni–Si bond length is 2.47 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a distorted q6 geometry to ten Ce atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Si atom. The Si–Si bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Si5Ni3 by Materials Project

Ce2Ni3Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ce3+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Ce–Si bond distances ranging from 2.93–3.13 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.36 Å) and two longer (2.67 Å) Ni–Si bond lengths. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.34 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Ce3+, three Ni2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to four equivalent Ce3+, three Ni2+, and two equivalent Si+2.40- atoms. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce6SiNi4 by Materials Project

Ce6Ni4Si crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 5-coordinate geometry to five Ni atoms. There are a spread of Ce–Ni bond distances ranging from 2.66–2.98 Å. In the second Ce site, Ce is bonded in a 1-coordinate geometry to five equivalent Ni and two equivalent Si atoms. There are a spread of Ce–Ni bond distances ranging from 2.83–3.27 Å. Both Ce–Si bond lengths are 3.01 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Ce and one Si atom. The Ni–Si bond length is 2.38 Å. In the second Ni site, Ni is bonded in a body-centered cubic geometry to six equivalent Ce and two equivalent Ni atoms. Both Ni–Ni bond lengths are 2.34 Å. Si is bonded in a distorted q6 geometry to six equivalent Ce and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗