Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Pr”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 487 records · Page 27
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr6Fe13Ag by Materials Project

Pr6Fe13Ag crystallizes in the tetragonal I4/mcm 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 four Fe and two equivalent Ag atoms. There are a spread of Pr–Fe bond distances ranging from 2.97–3.33 Å. Both Pr–Ag bond lengths are 3.39 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Ag atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.26 Å. The Pr–Ag bond length is 3.40 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.55 Å. In the second Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of corner and face-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.64 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.51–2.73 Å. In the fourth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted corner and face-sharing FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.60 Å. Ag is bonded in a distorted q6 geometry to ten Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Fe13Au by Materials Project

Pr6Fe13Au is Hexagonal Laves-derived structured and crystallizes in the tetragonal I4/mcm 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 four Fe and two equivalent Au atoms. There are a spread of Pr–Fe bond distances ranging from 2.98–3.33 Å. Both Pr–Au bond lengths are 3.36 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Au atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.26 Å. The Pr–Au bond length is 3.33 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.64 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.60 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.45 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. The Fe–Fe bond length is 2.74 Å. Au is bonded in a distorted q6 geometry to ten Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(AgSn)4 by Materials Project

Pr3Ag4Sn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four Ag and four Sn atoms. There are two shorter (3.29 Å) and two longer (3.30 Å) Pr–Ag bond lengths. There are two shorter (3.28 Å) and two longer (3.42 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded to eight Ag and four Sn atoms to form distorted face-sharing PrAg8Sn4 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.44 Å) Pr–Ag bond lengths. There are two shorter (3.06 Å) and two longer (3.32 Å) Pr–Sn bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 8-coordinate geometry to four Pr and four Sn atoms. There are two shorter (2.93 Å) and two longer (3.07 Å) Ag–Sn bond lengths. In the second Ag site, Ag is bonded in a 8-coordinate geometry to four Pr and four Sn atoms. There are two shorter (2.92 Å) and two longer (3.06 Å) Ag–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three Pr and four Ag atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to three Pr, four Ag, and one Sn atom. The Sn–Sn bond length is 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Fe13Pb by Materials Project

Pr6Fe13Pb crystallizes in the tetragonal I4/mcm 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 four Fe and two equivalent Pb atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.37 Å. Both Pr–Pb bond lengths are 3.43 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Pb atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.27 Å. The Pr–Pb bond length is 3.52 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.54 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.49–2.73 Å. In the third Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.52–2.64 Å. In the fourth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.59 Å. Pb is bonded in a distorted q6 geometry to ten Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4MgRu by Materials Project

MgPr4Ru crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Pr atoms to form a mixture of corner and face-sharing MgPr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.17 Å. There are three shorter (3.47 Å) and six longer (3.68 Å) Mg–Pr bond lengths. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg and two equivalent Ru atoms. Both Pr–Ru bond lengths are 3.63 Å. In the second Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Ru atoms. Both Pr–Ru bond lengths are 2.88 Å. In the third Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Ru atoms. All Pr–Ru bond lengths are 2.97 Å. Ru is bonded in a 6-coordinate geometry to nine Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Fe13Si by Materials Project

Pr6Fe13Si crystallizes in the tetragonal I4/mcm 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 four Fe and two equivalent Si atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.33 Å. Both Pr–Si bond lengths are 3.32 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to twelve Fe and one Si atom. There are a spread of Pr–Fe bond distances ranging from 3.08–3.26 Å. The Pr–Si bond length is 3.28 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.75 Å. In the second Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr5Fe7 cuboctahedra and faces with twelve FePr2Fe10 cuboctahedra. There are four shorter (2.40 Å) and four longer (2.54 Å) Fe–Fe bond lengths. In the third Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.49–2.65 Å. In the fourth Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. The Fe–Fe bond length is 2.57 Å. Si is bonded in a distorted q6 geometry to ten Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Fe13Sn by Materials Project

Pr6Fe13Sn crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Sn atom. There are a spread of Pr–Fe bond distances ranging from 3.05–3.27 Å. The Pr–Sn bond length is 3.46 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Sn atoms. There are a spread of Pr–Fe bond distances ranging from 3.02–3.37 Å. Both Pr–Sn bond lengths are 3.39 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.46–2.75 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.64 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form FeFe12 cuboctahedra that share corners with eight FePr2Fe10 cuboctahedra and faces with twelve FePr5Fe7 cuboctahedra. All Fe–Fe bond lengths are 2.40 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are two shorter (2.52 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Sn is bonded in a distorted q6 geometry to ten Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrGe2Pt by Materials Project

PrPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Pt and ten Ge atoms. All Pr–Pt bond lengths are 3.35 Å. There are four shorter (3.32 Å) and six longer (3.46 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded in a 8-coordinate geometry to six equivalent Pt and eight Ge atoms. All Pr–Pt bond lengths are 3.30 Å. There are four shorter (3.07 Å) and four longer (3.10 Å) Pr–Ge bond lengths. Pt is bonded in a 10-coordinate geometry to five Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.69 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Pr, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Pr, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Pr, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6TlFe13 by Materials Project

Pr6Fe13Tl crystallizes in the tetragonal I4/mcm 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 four Fe and two equivalent Tl atoms. There are a spread of Pr–Fe bond distances ranging from 2.99–3.33 Å. Both Pr–Tl bond lengths are 3.40 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Tl atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.27 Å. The Pr–Tl bond length is 3.47 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.45–2.74 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted face and corner-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.54–2.65 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.41 Å. In the fourth Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of face and corner-sharing FePr2Fe10 cuboctahedra. There are two shorter (2.51 Å) and one longer (2.55 Å) Fe–Fe bond lengths. Tl is bonded in a distorted q6 geometry to ten Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPr3 by Materials Project

CaPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded to twelve Pr atoms to form CaPr12 cuboctahedra that share corners with six equivalent CaPr12 cuboctahedra, corners with twelve PrCa4Pr8 cuboctahedra, edges with eighteen PrCa4Pr8 cuboctahedra, faces with eight equivalent CaPr12 cuboctahedra, and faces with twelve PrCa4Pr8 cuboctahedra. There are six shorter (3.75 Å) and six longer (3.77 Å) Ca–Pr bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Ca and eight Pr atoms to form PrCa4Pr8 cuboctahedra that share corners with four equivalent CaPr12 cuboctahedra, corners with fourteen PrCa4Pr8 cuboctahedra, edges with six equivalent CaPr12 cuboctahedra, edges with twelve PrCa4Pr8 cuboctahedra, faces with four equivalent CaPr12 cuboctahedra, and faces with sixteen PrCa4Pr8 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.72–3.81 Å. In the second Pr site, Pr is bonded to four equivalent Ca and eight Pr atoms to form PrCa4Pr8 cuboctahedra that share corners with four equivalent CaPr12 cuboctahedra, corners with fourteen PrCa4Pr8 cuboctahedra, edges with six equivalent CaPr12 cuboctahedra, edges with twelve PrCa4Pr8 cuboctahedra, faces with four equivalent CaPr12 cuboctahedra, and faces with sixteen PrCa4Pr8 cuboctahedra. Both Pr–Pr bond lengths are 3.72 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4CoI5 by Materials Project

Pr4CoI5 crystallizes in the monoclinic C2/m 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 one Co and five I atoms. The Pr–Co bond length is 2.55 Å. There are a spread of Pr–I bond distances ranging from 3.27–3.65 Å. In the second Pr site, Pr is bonded to two equivalent Co and four I atoms to form a mixture of corner and edge-sharing PrCo2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pr–Co bond lengths are 2.95 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.45 Å. Co is bonded to six Pr atoms to form edge-sharing CoPr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the third I site, I is bonded in a square co-planar geometry to four equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrYMg6 by Materials Project

Mg6PrY crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. There are one shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent Pr, and one Y atom. There are three shorter (3.19 Å) and one longer (3.25 Å) Mg–Mg bond lengths. All Mg–Pr bond lengths are 3.20 Å. The Mg–Y bond length is 3.18 Å. In the third Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg, three equivalent Pr, and three equivalent Y atoms. The Mg–Mg bond length is 3.18 Å. All Mg–Pr bond lengths are 3.70 Å. All Mg–Y bond lengths are 3.68 Å. In the fourth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. There are one shorter (3.18 Å) and three longer (3.19 Å) Mg–Mg bond lengths. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. In the fifth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, three equivalent Pr, and one Y atom. There are three shorter (3.19 Å) and one longer (3.25 Å) Mg–Mg bond lengths. All Mg–Pr bond lengths are 3.20 Å. The Mg–Y bond length is 3.18 Å. In the sixth Mg site, Mg is bonded in a body-centered cubic geometry to four equivalent Mg, one Pr, and three equivalent Y atoms. The Mg–Pr bond length is 3.22 Å. All Mg–Y bond lengths are 3.19 Å. Pr is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms. Y is bonded in a distorted body-centered cubic geometry to fourteen Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Sn5 by Materials Project

Pr2Sn5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to twelve Sn atoms to form a mixture of corner and face-sharing PrSn12 cuboctahedra. There are a spread of Pr–Sn bond distances ranging from 3.31–3.42 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.29–3.60 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Pr and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Pr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.10 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr atoms. In the fourth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a distorted square co-planar geometry to four Pr and six Sn atoms. In the sixth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Zn5Sn by Materials Project

Pr2Zn5Sn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 11-coordinate geometry to thirteen Zn and two equivalent Sn atoms. There are a spread of Pr–Zn bond distances ranging from 3.16–3.34 Å. Both Pr–Sn bond lengths are 3.38 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to ten Zn and four equivalent Sn atoms. There are a spread of Pr–Zn bond distances ranging from 3.24–3.65 Å. All Pr–Sn bond lengths are 3.34 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Pr and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.93 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to five Pr, four Zn, and one Sn atom. The Zn–Zn bond length is 2.57 Å. The Zn–Sn bond length is 2.72 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to five Pr, six Zn, and one Sn atom. The Zn–Sn bond length is 2.65 Å. Sn is bonded in a 9-coordinate geometry to six Pr and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4MgRh by Materials Project

MgPr4Rh crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Pr atoms to form a mixture of corner and face-sharing MgPr9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.21 Å. There are a spread of Mg–Pr bond distances ranging from 3.45–3.68 Å. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Rh atoms. All Pr–Rh bond lengths are 2.93 Å. In the second Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Rh atoms. Both Pr–Rh bond lengths are 2.94 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Rh atoms. Both Pr–Rh bond lengths are 3.65 Å. Rh is bonded in a 6-coordinate geometry to nine Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiPrSn by Materials Project

LiPrSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to six Pr and three Sn atoms. There are a spread of Li–Pr bond distances ranging from 3.23–3.54 Å. There are one shorter (2.78 Å) and two longer (2.81 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Pr and four Sn atoms. There are three shorter (3.25 Å) and three longer (3.65 Å) Li–Pr bond lengths. There are three shorter (2.82 Å) and one longer (3.03 Å) Li–Sn bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.33–3.46 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.29 Å) and three longer (3.50 Å) Pr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three Li and six Pr atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6CdFe13 by Materials Project

Pr6Fe13Cd crystallizes in the tetragonal I4/mcm 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 four Fe and two equivalent Cd atoms. There are a spread of Pr–Fe bond distances ranging from 2.99–3.36 Å. Both Pr–Cd bond lengths are 3.41 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Cd atom. There are a spread of Pr–Fe bond distances ranging from 3.06–3.28 Å. The Pr–Cd bond length is 3.43 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Pr and ten Fe atoms to form a mixture of corner and face-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.65 Å. In the second Fe site, Fe is bonded to five Pr and seven Fe atoms to form a mixture of distorted corner and face-sharing FePr5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.53–2.60 Å. In the third Fe site, Fe is bonded to twelve Fe atoms to form a mixture of corner and face-sharing FeFe12 cuboctahedra. All Fe–Fe bond lengths are 2.47 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Pr and nine Fe atoms. The Fe–Fe bond length is 2.75 Å. Cd is bonded in a distorted q6 geometry to ten Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4OsI5 by Materials Project

Pr4OsI5 crystallizes in the monoclinic C2/m 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 one Os and five I atoms. The Pr–Os bond length is 2.73 Å. There are a spread of Pr–I bond distances ranging from 3.24–3.69 Å. In the second Pr site, Pr is bonded to two equivalent Os and four I atoms to form a mixture of edge and corner-sharing PrOs2I4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Pr–Os bond lengths are 2.91 Å. There are a spread of Pr–I bond distances ranging from 3.28–3.48 Å. Os is bonded to six Pr atoms to form edge-sharing OsPr6 octahedra. There are three inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to four Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the third I site, I is bonded in a square co-planar geometry to four equivalent Pr atoms.

36 MATERIALS SCIENCE↗