Materials Data on CeNi2B3 by Materials Project
CeNi2B3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 12-coordinate geometry to twelve B3- atoms. There are a spread of Ce–B bond distances ranging from 2.89–3.20 Å. In the second Ce3+ site, Ce3+ is bonded in a 12-coordinate geometry to twelve B3- atoms. There are eight shorter (2.81 Å) and four longer (2.97 Å) Ce–B bond lengths. In the third Ce3+ site, Ce3+ is bonded in a 12-coordinate geometry to twelve B3- atoms. There are four shorter (2.94 Å) and eight longer (2.99 Å) Ce–B bond lengths. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded in a 4-coordinate geometry to four B3- atoms. There are two shorter (2.07 Å) and two longer (2.14 Å) Ni–B bond lengths. In the second Ni3+ site, Ni3+ is bonded in a 3-coordinate geometry to three B3- atoms. There are one shorter (1.98 Å) and two longer (2.07 Å) Ni–B bond lengths. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a 1-coordinate geometry to four Ce3+, three Ni3+, and two equivalent B3- atoms. Both B–B bond lengths are 1.74 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to four Ce3+, two Ni3+, and three B3- atoms. There is one shorter (1.67 Å) and one longer (1.77 Å) B–B bond length.