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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ce2NiB10 by Materials Project

Ce2NiB10 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ce4+ is bonded in a 12-coordinate geometry to twenty B+1.20- atoms. There are a spread of Ce–B bond distances ranging from 2.86–3.00 Å. Ni4+ is bonded in a 8-coordinate geometry to eight B+1.20- atoms. There are a spread of Ni–B bond distances ranging from 2.10–2.15 Å. There are four inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Ce4+, one Ni4+, and four B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.67–1.79 Å. In the second B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Ce4+ and five B+1.20- atoms. There are a spread of B–B bond distances ranging from 1.66–1.76 Å. In the third B+1.20- site, B+1.20- is bonded in a 9-coordinate geometry to four equivalent Ce4+, one Ni4+, and four B+1.20- atoms. There is one shorter (1.65 Å) and one longer (1.77 Å) B–B bond length. In the fourth B+1.20- site, B+1.20- is bonded in a 1-coordinate geometry to four equivalent Ce4+, one Ni4+, and four B+1.20- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Ni2B)6 by Materials Project

Ce(Ni2B)6 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ce3+ is bonded in a distorted hexagonal planar geometry to six B3- atoms. There are a spread of Ce–B bond distances ranging from 3.02–3.29 Å. There are seven inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.02–2.09 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.01–2.10 Å. In the third Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of distorted edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 2.02–2.11 Å. In the fourth Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are a spread of Ni–B bond distances ranging from 2.06–2.14 Å. In the fifth Ni+1.25+ site, Ni+1.25+ is bonded to four B3- atoms to form a mixture of edge and corner-sharing NiB4 tetrahedra. There are a spread of Ni–B bond distances ranging from 1.99–2.10 Å. In the sixth Ni+1.25+ site, Ni+1.25+ is bonded in a T-shaped geometry to three B3- atoms. There are two shorter (2.00 Å) and one longer (2.08 Å) Ni–B bond lengths. In the seventh Ni+1.25+ site, Ni+1.25+ is bonded in a distorted T-shaped geometry to three B3- atoms. There are two shorter (2.10 Å) and one longer (2.21 Å) Ni–B bond lengths. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms. In the second B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms. In the third B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms. In the fourth B3- site, B3- is bonded in a 7-coordinate geometry to one Ce3+ and seven Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2(Ni7B2)3 by Materials Project

Ce2Ni21B6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ce is bonded to sixteen Ni atoms to form distorted CeNi16 tetrahedra that share edges with six equivalent CeNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.53 Å) and twelve longer (2.94 Å) Ce–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent CeNi16 tetrahedra. All Ni–Ni bond lengths are 2.55 Å. In the second Ni site, Ni is bonded to one Ce and three equivalent B atoms to form a mixture of distorted corner and edge-sharing NiCeB3 tetrahedra. All Ni–B bond lengths are 2.13 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Ce, one Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗