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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NdCo4B by Materials Project

NdCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.94 Å) and twelve longer (3.23 Å) Nd–Co bond lengths. In the second Nd site, Nd is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Nd–Co bond lengths are 2.93 Å. All Nd–B bond lengths are 2.94 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. All Co–Co bond lengths are 2.47 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to four Nd, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.06 Å. B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Co13B2 by Materials Project

Nd3Co13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Nd–Co bond distances ranging from 2.93–3.25 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Nd–Co bond lengths are 2.92 Å. All Nd–B bond lengths are 2.93 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to four Nd, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.46 Å. Both Co–B bond lengths are 2.06 Å. In the second Co site, Co is bonded to four equivalent Nd and eight Co atoms to form a mixture of edge, face, and corner-sharing CoNd4Co8 cuboctahedra. There are four shorter (2.45 Å) and four longer (2.54 Å) Co–Co bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six Co atoms. B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(CoB)2 by Materials Project

NdCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Nd–B bond lengths are 3.01 Å. Co+1.50+ is bonded to four equivalent B3- atoms to form a mixture of distorted edge and corner-sharing CoB4 tetrahedra. All Co–B bond lengths are 1.99 Å. B3- is bonded in a 4-coordinate geometry to four equivalent Nd3+ and four equivalent Co+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Co11B4 by Materials Project

Nd3Co11B4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to two Nd, twelve Co, and six equivalent B atoms. There are one shorter (3.10 Å) and one longer (3.32 Å) Nd–Nd bond lengths. There are six shorter (2.89 Å) and six longer (3.00 Å) Nd–Co bond lengths. All Nd–B bond lengths are 2.96 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to two equivalent Nd and six equivalent Co atoms. All Nd–Co bond lengths are 2.96 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent B atoms. All Co–B bond lengths are 2.08 Å. In the second Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Nd, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.48 Å. Both Co–B bond lengths are 2.05 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. B is bonded in a 6-coordinate geometry to three equivalent Nd and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd5Co19B6 by Materials Project

Nd5Co19B6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to six equivalent Co atoms. All Nd–Co bond lengths are 2.96 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to twelve Co and six equivalent B atoms. There are six shorter (2.89 Å) and six longer (2.99 Å) Nd–Co bond lengths. All Nd–B bond lengths are 2.96 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Nd–Co bond lengths are 2.93 Å. All Nd–B bond lengths are 2.96 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Nd, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.47 Å. Both Co–B bond lengths are 2.06 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six Co atoms. All Co–Co bond lengths are 2.47 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Nd, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.05 Å. In the fourth Co site, Co is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent B atoms. All Co–B bond lengths are 2.08 Å. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(CoB)4 by Materials Project

NdCo4B4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Nd2+ is bonded in a 8-coordinate geometry to eight equivalent B+1.50- atoms. There are four shorter (2.82 Å) and four longer (2.83 Å) Nd–B bond lengths. Co1+ is bonded in a 4-coordinate geometry to five equivalent B+1.50- atoms. There are a spread of Co–B bond distances ranging from 2.00–2.49 Å. B+1.50- is bonded in a 5-coordinate geometry to two equivalent Nd2+, five equivalent Co1+, and one B+1.50- atom. The B–B bond length is 1.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Co7B3 by Materials Project

Nd2Co7B3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to two Nd, twelve Co, and six equivalent B atoms. There are one shorter (3.05 Å) and one longer (3.31 Å) Nd–Nd bond lengths. There are six shorter (2.88 Å) and six longer (3.01 Å) Nd–Co bond lengths. All Nd–B bond lengths are 2.96 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to two equivalent Nd, twelve equivalent Co, and six equivalent B atoms. All Nd–Co bond lengths are 2.95 Å. All Nd–B bond lengths are 2.96 Å. In the third Nd site, Nd is bonded in a 6-coordinate geometry to two equivalent Nd and six equivalent Co atoms. All Nd–Co bond lengths are 2.96 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Nd, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.48 Å. Both Co–B bond lengths are 2.06 Å. In the second Co site, Co is bonded in a distorted rectangular see-saw-like geometry to four Nd and four B atoms. There are two shorter (2.08 Å) and two longer (2.09 Å) Co–B bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Nd and six equivalent Co atoms. There are two inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd2Co23B3 by Materials Project

Nd2Co23B3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Nd is bonded in a 2-coordinate geometry to twenty Co and three equivalent B atoms. There are a spread of Nd–Co bond distances ranging from 2.96–3.25 Å. All Nd–B bond lengths are 3.21 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 2-coordinate geometry to two equivalent Nd and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.50–2.81 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.36–2.51 Å. In the third Co site, Co is bonded to one Nd and eleven Co atoms to form a mixture of face and corner-sharing CoNdCo11 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.54 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Nd, five Co, and two equivalent B atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Co–B bond lengths. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two equivalent Nd, six Co, and one B atom. The Co–B bond length is 1.98 Å. B is bonded in a 7-coordinate geometry to two equivalent Nd, six Co, and one B atom. The B–B bond length is 1.75 Å.

36 MATERIALS SCIENCE↗