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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CeNiSb3 by Materials Project

CeNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.17–3.31 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.20–3.39 Å. Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of corner, edge, and face-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Ni–Sb bond distances ranging from 2.58–2.69 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Ce3+, two equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.19 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Ce3+ and two equivalent Ni2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.04–3.13 Å. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+, four equivalent Ni2+, and one Sb+1.67- atom. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeNiSb3 by Materials Project

CeNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.16–3.30 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Ce–Sb bond distances ranging from 3.21–3.39 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of Ni–Sb bond distances ranging from 2.58–2.69 Å. In the second Ni2+ site, Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of distorted edge and corner-sharing NiSb6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are four shorter (2.61 Å) and two longer (2.65 Å) Ni–Sb bond lengths. There are six inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+, four equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.18 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four Sb+1.67- atoms. There are two shorter (3.09 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the third Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Ce3+, two equivalent Ni2+, and one Sb+1.67- atom. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Ce3+ and four Sb+1.67- atoms. There are one shorter (3.10 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Ce3+ and two Ni2+ atoms. In the sixth Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Ce3+ and four Ni2+ atoms.

36 MATERIALS SCIENCE↗