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8 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrCo4B by Materials Project

PrCo4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Pr–Co bond lengths are 2.94 Å. All Pr–B bond lengths are 2.96 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.96 Å) and twelve longer (3.24 Å) Pr–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to four Pr, 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 Pr and six equivalent Co atoms. B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Co7B3 by Materials Project

Pr2Co7B3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to two Pr, twelve Co, and six equivalent B atoms. There are one shorter (3.06 Å) and one longer (3.31 Å) Pr–Pr bond lengths. There are six shorter (2.89 Å) and six longer (3.03 Å) Pr–Co bond lengths. All Pr–B bond lengths are 2.98 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to two equivalent Pr, twelve equivalent Co, and six equivalent B atoms. All Pr–Co bond lengths are 2.96 Å. All Pr–B bond lengths are 2.97 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Pr and six equivalent Co atoms. All Pr–Co bond lengths are 2.97 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Pr, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.49 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 Pr and four B atoms. There are two shorter (2.09 Å) and two longer (2.10 Å) Co–B bond lengths. In the third Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr 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 Pr and six Co atoms. In the second B site, B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(CoB)2 by Materials Project

PrCo2B2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a body-centered cubic geometry to eight equivalent B3- atoms. All Pr–B bond lengths are 3.03 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 Pr3+ and four equivalent Co+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Co11B4 by Materials Project

Pr3Co11B4 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to two Pr, twelve Co, and six equivalent B atoms. There are one shorter (3.10 Å) and one longer (3.32 Å) Pr–Pr bond lengths. There are six shorter (2.90 Å) and six longer (3.01 Å) Pr–Co bond lengths. All Pr–B bond lengths are 2.98 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Pr and six equivalent Co atoms. All Pr–Co bond lengths are 2.98 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 Pr 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 Pr, two equivalent Co, and two equivalent B atoms. Both Co–Co bond lengths are 2.49 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 Pr and six equivalent Co atoms. B is bonded in a 6-coordinate geometry to three equivalent Pr and six Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5(CoB3)2 by Materials Project

Pr(Pr2CoB3)2 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three praseodymium molecules and three Pr2CoB3 sheets oriented in the (0, 0, 1) direction. In each Pr2CoB3 sheet, there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Pr–B bond lengths are 2.76 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Pr–B bond lengths are 2.79 Å. Co+1.50+ is bonded in a 6-coordinate geometry to six equivalent B3- atoms. All Co–B bond lengths are 2.12 Å. B3- is bonded in a 9-coordinate geometry to four Pr3+, two equivalent Co+1.50+, and three equivalent B3- atoms. All B–B bond lengths are 1.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(CoB)4 by Materials Project

PrCo4B4 crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. Pr3+ is bonded in a 12-coordinate geometry to eight equivalent B3- atoms. All Pr–B bond lengths are 2.82 Å. Co+2.25+ is bonded in a 5-coordinate geometry to five equivalent B3- atoms. There are a spread of Co–B bond distances ranging from 1.99–2.48 Å. B3- is bonded in a 5-coordinate geometry to two equivalent Pr3+, five equivalent Co+2.25+, and one B3- atom. The B–B bond length is 1.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Co13B2 by Materials Project

Pr3Co13B2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Pr–Co bond distances ranging from 2.95–3.27 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve equivalent Co and six equivalent B atoms. All Pr–Co bond lengths are 2.94 Å. All Pr–B bond lengths are 2.95 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of edge, face, and corner-sharing CoPr4Co8 cuboctahedra. There are four shorter (2.46 Å) and four longer (2.56 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six Co atoms. All Co–Co bond lengths are 2.48 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to four Pr, two equivalent Co, and two equivalent B atoms. Both Co–B bond lengths are 2.07 Å. B is bonded in a 6-coordinate geometry to three equivalent Pr and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Co14B by Materials Project

Pr2Co14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Pr–Co bond distances ranging from 2.98–3.26 Å. Both Pr–B bond lengths are 3.13 Å. In the second Pr site, Pr is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Pr–Co bond distances ranging from 2.98–3.32 Å. The Pr–B bond length is 2.85 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to two Pr and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.59 Å. In the second Co site, Co is bonded to four Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with twelve CoPr4Co8 cuboctahedra and faces with four equivalent CoPr3Co9 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Pr, four Co, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.71 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.03 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Pr and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.59–2.72 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two Pr, seven Co, and one B atom. The Co–Co bond length is 2.51 Å. The Co–B bond length is 2.06 Å. In the sixth Co site, Co is bonded to three Pr and nine Co atoms to form distorted CoPr3Co9 cuboctahedra that share corners with eight CoPr4Co8 cuboctahedra, an edgeedge with one CoPr3Co9 cuboctahedra, and faces with four CoPr4Co8 cuboctahedra. The Co–Co bond length is 2.42 Å. B is bonded in a 6-coordinate geometry to three Pr and six Co atoms.

36 MATERIALS SCIENCE↗