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 361 records · Page 20
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrIn2Pd by Materials Project

PrPdIn2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Pd and eight In atoms. All Pr–Pd bond lengths are 3.15 Å. There are four shorter (3.47 Å) and four longer (3.56 Å) Pr–In bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to three Pd and nine In atoms. There are two shorter (3.21 Å) and one longer (3.55 Å) Pr–Pd bond lengths. There are a spread of Pr–In bond distances ranging from 3.28–3.58 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to four Pd and eight In atoms. There are a spread of Pr–Pd bond distances ranging from 3.18–3.35 Å. There are a spread of Pr–In bond distances ranging from 3.32–3.64 Å. In the fourth Pr site, Pr is bonded in a 12-coordinate geometry to four equivalent Pd and eight In atoms. All Pr–Pd bond lengths are 3.33 Å. There are four shorter (3.43 Å) and four longer (3.58 Å) Pr–In bond lengths. There are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to five Pr and five In atoms. There are a spread of Pd–In bond distances ranging from 2.89–3.09 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to four Pr and six In atoms. There are a spread of Pd–In bond distances ranging from 2.84–3.05 Å. In the third Pd site, Pd is bonded in a 8-coordinate geometry to eight In atoms. There are a spread of Pd–In bond distances ranging from 2.90–2.94 Å. There are four inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to four Pr, three Pd, and one In atom. The In–In bond length is 3.29 Å. In the second In site, In is bonded in a 3-coordinate geometry to five Pr and three Pd atoms. In the third In site, In is bonded in a 11-coordinate geometry to six Pr, three Pd, and two equivalent In atoms. In the fourth In site, In is bonded in a 3-coordinate geometry to two equivalent Pr and three Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Ge3Pt2)2 by Materials Project

Pr3Pt4Ge6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to six Pt and eight Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.30–3.33 Å. There are a spread of Pr–Ge bond distances ranging from 3.13–3.18 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Pt and nine Ge atoms. There are a spread of Pr–Pt bond distances ranging from 3.39–3.46 Å. There are a spread of Pr–Ge bond distances ranging from 3.29–3.48 Å. In the third Pr site, Pr is bonded in a 2-coordinate geometry to six Pt and nine Ge atoms. There are four shorter (3.38 Å) and two longer (3.42 Å) Pr–Pt bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.31–3.50 Å. There are four inequivalent Pt sites. In the first Pt site, 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 2.54–2.78 Å. In the second Pt site, Pt is bonded in a 5-coordinate geometry to four Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.52–2.57 Å. In the third Pt site, Pt is bonded in a 5-coordinate geometry to four Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.49–2.58 Å. In the fourth Pt site, 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 2.54–2.77 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four Pr and four Pt atoms. In the second Ge site, Ge is bonded in a distorted trigonal planar geometry to four Pr and three Pt atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to six Pr and three Pt atoms. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to four Pr, three Pt, and one Ge atom. The Ge–Ge bond length is 2.67 Å. In the fifth Ge site, Ge is bonded in a 8-coordinate geometry to four Pr, three Pt, and one Ge atom. In the sixth Ge site, Ge is bonded in a 4-coordinate geometry to four Pr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Si4Ni7 by Materials Project

Pr6Ni7Si4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to five Ni and four equivalent Si atoms. There are a spread of Pr–Ni bond distances ranging from 2.80–3.53 Å. There are two shorter (3.13 Å) and two longer (3.17 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 8-coordinate geometry to seven Ni and four Si atoms. There are a spread of Pr–Ni bond distances ranging from 2.82–3.46 Å. There are a spread of Pr–Si bond distances ranging from 3.07–3.28 Å. In the third Pr site, Pr is bonded to eight Ni and four equivalent Si atoms to form a mixture of distorted edge and face-sharing PrSi4Ni8 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 2.95–3.38 Å. All Pr–Si bond lengths are 3.26 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to six Ni and four Si atoms. There are a spread of Pr–Ni bond distances ranging from 2.84–3.41 Å. There are a spread of Pr–Si bond distances ranging from 3.07–3.39 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to six Pr, one Ni, and three Si atoms. The Ni–Ni bond length is 2.68 Å. There are a spread of Ni–Si bond distances ranging from 2.31–2.36 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr, two equivalent Ni, and one Si atom. There are one shorter (2.52 Å) and one longer (2.56 Å) Ni–Ni bond lengths. The Ni–Si bond length is 2.44 Å. In the third Ni site, Ni is bonded in a 7-coordinate geometry to four Pr, one Ni, and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.32–2.38 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to seven Pr and two equivalent Si atoms. Both Ni–Si bond lengths are 2.63 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Pr and four Ni atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to six Pr and four Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr11In9Ni4 by Materials Project

Pr11Ni4In9 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a distorted body-centered cubic geometry to eight equivalent In atoms. All Pr–In bond lengths are 3.34 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Pr–Ni bond lengths are 3.01 Å. There are two shorter (3.39 Å) and four longer (3.45 Å) Pr–In bond lengths. In the third Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six In atoms. Both Pr–Ni bond lengths are 2.86 Å. There are a spread of Pr–In bond distances ranging from 3.27–3.59 Å. In the fourth Pr site, Pr is bonded in a 10-coordinate geometry to four equivalent Ni and six In atoms. All Pr–Ni bond lengths are 3.03 Å. There are two shorter (3.40 Å) and four longer (3.47 Å) Pr–In bond lengths. In the fifth Pr site, Pr is bonded in a 8-coordinate geometry to eight In atoms. There are four shorter (3.37 Å) and four longer (3.60 Å) Pr–In bond lengths. Ni is bonded in a 6-coordinate geometry to six Pr and three In atoms. There are a spread of Ni–In bond distances ranging from 3.03–3.24 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to eight Pr, one Ni, and one In atom. The In–In bond length is 3.07 Å. In the second In site, In is bonded in a 10-coordinate geometry to eight Pr, one Ni, and one In atom. The In–In bond length is 3.12 Å. In the third In site, In is bonded to eight Pr and four equivalent Ni atoms to form face-sharing InPr8Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6Al3Fe11 by Materials Project

Pr6Fe11Al3 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to four Fe and two equivalent Al atoms. There are a spread of Pr–Fe bond distances ranging from 2.98–3.33 Å. Both Pr–Al bond lengths are 3.38 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Fe and five Al atoms. The Pr–Fe bond length is 3.18 Å. There are a spread of Pr–Al bond distances ranging from 3.30–3.36 Å. In the third Pr site, Pr is bonded in a 5-coordinate geometry to eight Fe and five Al atoms. There are four shorter (3.08 Å) and four longer (3.21 Å) Pr–Fe bond lengths. There are four shorter (3.25 Å) and one longer (3.39 Å) Pr–Al bond lengths. In the fourth Pr site, Pr is bonded in a 5-coordinate geometry to twelve Fe and one Al atom. There are a spread of Pr–Fe bond distances ranging from 3.04–3.28 Å. The Pr–Al bond length is 3.38 Å. There are five 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 2.45–2.68 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to three Pr, six Fe, and three equivalent Al atoms. There are a spread of Fe–Fe bond distances ranging from 2.41–2.55 Å. There are one shorter (2.51 Å) and two longer (2.58 Å) Fe–Al bond lengths. In the third Fe site, Fe is bonded to two Pr, nine Fe, and one Al atom to form a mixture of face and corner-sharing FePr2AlFe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.41–2.62 Å. The Fe–Al bond length is 2.63 Å. In the fourth Fe site, Fe is bonded to ten Fe and two equivalent Al atoms to form a mixture of face and corner-sharing FeAl2Fe10 cuboctahedra. Both Fe–Fe bond lengths are 2.52 Å. Both Fe–Al bond lengths are 2.59 Å. In the fifth 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 2.58 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to ten Pr atoms. In the second Al site, Al is bonded in a 12-coordinate geometry to five Pr, six Fe, and one Al atom. The Al–Al bond length is 2.71 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(InCu3)3 by Materials Project

Pr2(Cu3In)3 is beta Uranium-derived structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to twelve Cu and seven In atoms. There are a spread of Pr–Cu bond distances ranging from 2.99–3.44 Å. There are a spread of Pr–In bond distances ranging from 3.34–3.55 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to eighteen Cu and two equivalent In atoms. There are a spread of Pr–Cu bond distances ranging from 2.94–3.36 Å. Both Pr–In bond lengths are 3.43 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to twelve Cu and six In atoms. There are a spread of Pr–Cu bond distances ranging from 3.06–3.40 Å. There are two shorter (3.39 Å) and four longer (3.46 Å) Pr–In bond lengths. There are seven inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, two equivalent Cu, and five In atoms. Both Cu–Cu bond lengths are 2.63 Å. There are a spread of Cu–In bond distances ranging from 2.68–3.13 Å. In the second Cu site, Cu is bonded to three Pr, six Cu, and three In atoms to form distorted CuPr3In3Cu6 cuboctahedra that share a cornercorner with one InPr3In2Cu7 cuboctahedra, corners with ten CuPr3In3Cu6 cuboctahedra, edges with five CuPr3In2Cu7 cuboctahedra, faces with two equivalent InPr3In2Cu7 cuboctahedra, and faces with seven CuPr3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.68 Å. There are a spread of Cu–In bond distances ranging from 2.66–2.93 Å. In the third Cu site, Cu is bonded in a 11-coordinate geometry to three Pr, six Cu, and two In atoms. There are two shorter (2.50 Å) and two longer (2.95 Å) Cu–Cu bond lengths. There are one shorter (2.65 Å) and one longer (2.87 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded to three Pr, seven Cu, and two equivalent In atoms to form CuPr3In2Cu7 cuboctahedra that share corners with two equivalent InPr3In2Cu7 cuboctahedra, corners with nine CuPr3In3Cu6 cuboctahedra, edges with six CuPr3In3Cu6 cuboctahedra, a faceface with one InPr3In2Cu7 cuboctahedra, and faces with nine CuPr3In3Cu6 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.66 Å. Both Cu–In bond lengths are 2.89 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to three Pr, three Cu, and four In atoms. Both Cu–Cu bond lengths are 2.62 Å. There are a spread of Cu–In bond distances ranging from 2.66–3.08 Å. In the sixth Cu site, Cu is bonded in a 12-coordinate geometry to three Pr and nine Cu atoms. There are two shorter (2.57 Å) and one longer (3.08 Å) Cu–Cu bond lengths. In the seventh Cu site, Cu is bonded to three Pr, six Cu, and three In atoms to form distorted CuPr3In3Cu6 cuboctahedra that share corners with two equivalent InPr3In2Cu7 cuboctahedra, corners with eleven CuPr3In3Cu6 cuboctahedra, an edgeedge with one InPr3In2Cu7 cuboctahedra, edges with five CuPr3In3Cu6 cuboctahedra, faces with two equivalent InPr3In2Cu7 cuboctahedra, and faces with seven CuPr3In3Cu6 cuboctahedra. There are one shorter (2.52 Å) and one longer (2.66 Å) Cu–Cu bond lengths. There are a spread of Cu–In bond distances ranging from 2.67–2.99 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to four Pr, eight Cu, and two equivalent In atoms. Both In–In bond lengths are 2.96 Å. In the second In site, In is bonded in a 1-coordinate geometry to four Pr and ten Cu atoms. In the third In site, In is bonded to three equivalent Pr, seven Cu, and two equivalent In atoms to form distorted InPr3In2Cu7 cuboctahedra that share corners with four equivalent InPr3In2Cu7 cuboctahedra, corners with eight CuPr3In3Cu6 cuboctahedra, edges with two equivalent CuPr3In3Cu6 cuboctahedra, edges with two equivalent InPr3In2Cu7 cuboctahedra, and faces with nine CuPr3In3Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Sn3Pd2)2 by Materials Project

Pr3(Pd2Sn3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.49–3.67 Å. There are a spread of Pr–Sn bond distances ranging from 3.41–3.74 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.44–3.54 Å. There are a spread of Pr–Sn bond distances ranging from 3.45–3.76 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.35–3.62 Å. There are a spread of Pr–Sn bond distances ranging from 3.29–3.73 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.65–2.88 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.62–2.77 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.61–2.75 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to four Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.68–2.78 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Pr, three Pd, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Pr and four Pd atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Pr and four Pd atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to six Pr and three Pd atoms. In the fifth Sn site, Sn is bonded in a distorted trigonal planar geometry to five Pr and three Pd atoms. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Pr, three equivalent Pd, and one Sn atom.

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 Pr2Ni12P5 by Materials Project

Pr2Ni12P5 crystallizes in the monoclinic P2_1/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 fourteen Ni and four P atoms. There are a spread of Pr–Ni bond distances ranging from 2.99–3.48 Å. There are two shorter (2.98 Å) and two longer (3.01 Å) Pr–P bond lengths. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven P atoms. There are a spread of Pr–P bond distances ranging from 3.06–3.13 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Pr and two P atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 3-coordinate geometry to one Pr and three P atoms. There are one shorter (2.14 Å) and two longer (2.32 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.32 Å. In the fourth Ni site, Ni is bonded in a distorted water-like geometry to two equivalent P atoms. Both Ni–P bond lengths are 2.27 Å. In the fifth Ni site, Ni is bonded in a 4-coordinate geometry to one Pr and four P atoms. There are a spread of Ni–P bond distances ranging from 2.21–2.42 Å. In the sixth Ni site, Ni is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Ni–P bond distances ranging from 2.20–2.43 Å. In the seventh Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pr and three equivalent P atoms. There are one shorter (2.19 Å) and two longer (2.34 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to one Pr and three P atoms. There are one shorter (2.17 Å) and two longer (2.31 Å) Ni–P bond lengths. In the ninth Ni site, Ni is bonded in a distorted trigonal planar geometry to one Pr and three P atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a 2-coordinate geometry to two equivalent Pr and two P atoms. There are one shorter (2.20 Å) and one longer (2.28 Å) Ni–P bond lengths. In the eleventh Ni site, Ni is bonded in a distorted trigonal planar geometry to one Pr and three P atoms. There are one shorter (2.26 Å) and two longer (2.30 Å) Ni–P bond lengths. In the twelfth Ni site, Ni is bonded in a distorted trigonal non-coplanar geometry to two equivalent Pr and three P atoms. There are one shorter (2.18 Å) and two longer (2.32 Å) Ni–P bond lengths. There are five inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to three Pr and six Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrIn2Ni by Materials Project

PrNiIn2 crystallizes in the orthorhombic Cmcm 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 three Ni and nine In atoms. There are one shorter (3.01 Å) and two longer (3.14 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.30–3.54 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to three Ni and eleven In atoms. There are one shorter (3.14 Å) and two longer (3.35 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.28–3.61 Å. In the third Pr site, Pr is bonded in a 1-coordinate geometry to five Ni and eight In atoms. There are one shorter (2.83 Å) and four longer (3.12 Å) Pr–Ni bond lengths. There are two shorter (3.36 Å) and six longer (3.39 Å) Pr–In bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four Pr and five In atoms. There are a spread of Ni–In bond distances ranging from 2.67–2.84 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Pr and six In atoms. There are two shorter (2.80 Å) and four longer (2.89 Å) Ni–In bond lengths. In the third Ni site, Ni is bonded in a 9-coordinate geometry to three Pr and six In atoms. There are a spread of Ni–In bond distances ranging from 2.66–2.77 Å. There are six inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to four Pr, two equivalent Ni, and six In atoms. There are two shorter (3.10 Å) and four longer (3.23 Å) In–In bond lengths. In the second In site, In is bonded in a 12-coordinate geometry to five Pr, three Ni, and four In atoms. There are a spread of In–In bond distances ranging from 2.99–3.18 Å. In the third In site, In is bonded to four equivalent Pr, two equivalent Ni, and six In atoms to form distorted face-sharing InPr4In6Ni2 cuboctahedra. There are two shorter (3.05 Å) and two longer (3.31 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to five Pr, three equivalent Ni, and four In atoms. There are two shorter (3.23 Å) and one longer (3.34 Å) In–In bond lengths. In the fifth In site, In is bonded in a 12-coordinate geometry to four Pr, three Ni, and five In atoms. In the sixth In site, In is bonded in a 12-coordinate geometry to six Pr, three Ni, and three In atoms. The In–In bond length is 3.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr11C11Cl7 by Materials Project

Pr11C11Cl7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eleven inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a distorted q4 geometry to six C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.62–2.85 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.31 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.61–2.81 Å. There are a spread of Pr–Cl bond distances ranging from 2.94–3.33 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.97 Å. There are a spread of Pr–Cl bond distances ranging from 3.04–3.23 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.43–2.69 Å. There are a spread of Pr–Cl bond distances ranging from 3.06–3.17 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.92 Å. There are a spread of Pr–Cl bond distances ranging from 2.97–3.23 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to five C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.98 Å. There are a spread of Pr–Cl bond distances ranging from 3.06–3.21 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.61–2.81 Å. There are a spread of Pr–Cl bond distances ranging from 2.96–3.33 Å. In the eighth Pr3+ site, Pr3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted face and corner-sharing PrC5Cl3 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.42–2.78 Å. There are a spread of Pr–Cl bond distances ranging from 2.93–3.22 Å. In the ninth Pr3+ site, Pr3+ is bonded to five C+2.36- and three Cl1- atoms to form a mixture of distorted face and corner-sharing PrC5Cl3 hexagonal bipyramids. There are a spread of Pr–C bond distances ranging from 2.42–2.77 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.22 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four C+2.36- and two Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.41–2.71 Å. There are one shorter (3.03 Å) and one longer (3.25 Å) Pr–Cl bond lengths. In the eleventh Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to four C+2.36- and three Cl1- atoms. There are a spread of Pr–C bond distances ranging from 2.42–2.71 Å. There are a spread of Pr–Cl bond distances ranging from 3.04–3.45 Å. There are eleven inequivalent C+2.36- sites. In the first C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. The C–C bond length is 1.35 Å. In the second C+2.36- site, C+2.36- is bonded to five Pr3+ and one C+2.36- atom to form a mixture of distorted edge and corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.36 Å. In the third C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. The C–C bond length is 1.34 Å. In the fourth C+2.36- site, C+2.36- is bonded to five Pr3+ and one C+2.36- atom to form distorted corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.35 Å. In the fifth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. In the sixth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. In the seventh C+2.36- site, C+2.36- is bonded to five Pr3+ and one C+2.36- atom to form distorted corner-sharing CPr5C octahedra. The corner-sharing octahedral tilt angles are 66°. The C–C bond length is 1.35 Å. In the eighth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. In the ninth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. The C–C bond length is 1.33 Å. In the tenth C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. In the eleventh C+2.36- site, C+2.36- is bonded in a 6-coordinate geometry to five Pr3+ and one C+2.36- atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to five Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 5-coordinate geometry to five Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Se3O16 by Materials Project

Pr2Se3O16 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.67 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.77 Å. There are three inequivalent Se sites. In the first Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.65–1.71 Å. In the second Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.62–1.73 Å. In the third Se site, Se is bonded in a tetrahedral geometry to four O atoms. There are a spread of Se–O bond distances ranging from 1.66–1.74 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one Se atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Se atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and one Se atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two equivalent Pr and one Se atom. In the seventh O site, O is bonded in a single-bond geometry to one Se atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the ninth O site, O is bonded in a water-like geometry to one Pr and one Se atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one Se atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one Pr and one Se atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Pr and one Se atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Pr and one O atom. The O–O bond length is 1.96 Å. In the sixteenth O site, O is bonded in a 1-coordinate geometry to one Pr and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3La3Pr3Cu9O22 by Materials Project

Ba3Pr3La3Cu9O22 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.18 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.22 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.00 Å. There are three inequivalent Pr+3.67+ sites. In the first Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.61 Å. In the second Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.73 Å. In the third Pr+3.67+ site, Pr+3.67+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.45–2.76 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.05 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.95 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–3.01 Å. There are nine inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.15 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.19 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.29 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.12 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.14 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.27 Å. In the seventh Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.89–2.08 Å. In the eighth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.94 Å. In the ninth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.87–2.19 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent La3+, and two Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to three Ba2+, one La3+, and two Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one La3+, and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ba2+, two La3+, and two Cu2+ atoms. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, two Pr+3.67+, one La3+, and two Cu2+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Pr+3.67+, one La3+, and two Cu2+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Pr+3.67+, and two Cu2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, two Pr+3.67+, one La3+, and two Cu2+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, two Pr+3.67+, one La3+, and two Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Pr+3.67+, and two Cu2+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Pr+3.67+, and two Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Pr+3.67+, one La3+, and two Cu2+ atoms. In the fifteenth O2- site, O2- is bonded to two Pr+3.67+, two La3+, and two Cu2+ atoms to form distorted corner-sharing OLa2Pr2Cu2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, two Pr+3.67+, one La3+, and two Cu2+ atoms. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, two Pr+3.67+, one La3+, and two Cu2+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Pr+3.67+, two La3+, and two Cu2+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and two Cu2+ atoms. In the twentieth O2- site, O2- is bonded to three Ba2+, one La3+, and two Cu2+ atoms to form distorted corner-sharing OBa3LaCu2 octahedra. The corner-sharing octahedral tilt angles are 56°. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Cu2+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two La3+, and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Pr7Ge10 by Materials Project

Pr7Li8Ge10 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to three Pr and four Ge atoms to form distorted LiPr3Ge4 tetrahedra that share corners with five equivalent LiPr3Ge4 tetrahedra, edges with two equivalent PrGe6 octahedra, edges with six LiPr3Ge4 tetrahedra, and faces with four LiPr3Ge4 tetrahedra. There are two shorter (3.17 Å) and one longer (3.18 Å) Li–Pr bond lengths. There are a spread of Li–Ge bond distances ranging from 2.67–2.79 Å. In the second Li site, Li is bonded to three Pr and four Ge atoms to form distorted LiPr3Ge4 tetrahedra that share a cornercorner with one PrGe6 octahedra, corners with four equivalent LiPr3Ge4 tetrahedra, edges with six LiPr3Ge4 tetrahedra, and faces with four LiPr3Ge4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are two shorter (3.17 Å) and one longer (3.19 Å) Li–Pr bond lengths. There are a spread of Li–Ge bond distances ranging from 2.58–2.76 Å. There are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Li and six Ge atoms. There are four shorter (3.16 Å) and two longer (3.18 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded in a 5-coordinate geometry to nine Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.15–3.35 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Li and six Ge atoms. All Pr–Ge bond lengths are 3.23 Å. In the fourth Pr site, Pr is bonded to six Ge atoms to form PrGe6 octahedra that share corners with four equivalent LiPr3Ge4 tetrahedra, edges with two equivalent PrGe6 octahedra, and edges with eight equivalent LiPr3Ge4 tetrahedra. There are four shorter (3.14 Å) and two longer (3.18 Å) Pr–Ge bond lengths. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Pr atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six Li and three Pr atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Li, six Pr, and one Ge atom. The Ge–Ge bond length is 2.57 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to one Li, six Pr, and two equivalent Ge atoms. There are one shorter (2.52 Å) and one longer (2.54 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Al7Cu2)4 by Materials Project

Pr3(Cu2Al7)4 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 12-coordinate geometry to five Cu and fifteen Al atoms. There are a spread of Pr–Cu bond distances ranging from 3.43–3.56 Å. There are a spread of Pr–Al bond distances ranging from 3.21–3.38 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six Cu and fourteen Al atoms. There are two shorter (3.40 Å) and four longer (3.56 Å) Pr–Cu bond lengths. There are a spread of Pr–Al bond distances ranging from 3.22–3.37 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Pr and eight Al atoms. There are a spread of Cu–Al bond distances ranging from 2.57–2.71 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Cu, and eight Al atoms. Both Cu–Cu bond lengths are 2.59 Å. There are a spread of Cu–Al bond distances ranging from 2.61–2.71 Å. In the third Cu site, Cu is bonded to two Pr and ten Al atoms to form distorted CuPr2Al10 cuboctahedra that share corners with three equivalent CuPr2Al10 cuboctahedra, corners with three AlPr2Al10 cuboctahedra, and faces with two equivalent AlPr2Al8Cu2 cuboctahedra. There are a spread of Cu–Al bond distances ranging from 2.58–2.88 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded to two equivalent Pr and ten Al atoms to form AlPr2Al10 cuboctahedra that share corners with two equivalent CuPr2Al10 cuboctahedra, corners with four AlPr2Al10 cuboctahedra, and faces with two equivalent AlPr2Al10 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.59–2.90 Å. In the second Al site, Al is bonded in a 10-coordinate geometry to one Pr, two equivalent Cu, and seven Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.88 Å. In the third Al site, Al is bonded in a 10-coordinate geometry to one Pr, three Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.88 Å. In the fourth Al site, Al is bonded in a 10-coordinate geometry to one Pr, three Cu, and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.82–2.88 Å. In the fifth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, two equivalent Cu, and six Al atoms. The Al–Al bond length is 2.71 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, three Cu, and five Al atoms. The Al–Al bond length is 2.67 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to two equivalent Pr, three Cu, and five Al atoms. The Al–Al bond length is 2.68 Å. In the eighth Al site, Al is bonded to two equivalent Pr and ten Al atoms to form AlPr2Al10 cuboctahedra that share corners with two equivalent CuPr2Al10 cuboctahedra, corners with four AlPr2Al10 cuboctahedra, and faces with two equivalent AlPr2Al10 cuboctahedra. In the ninth Al site, Al is bonded to two Pr, two equivalent Cu, and eight Al atoms to form distorted AlPr2Al8Cu2 cuboctahedra that share a cornercorner with one CuPr2Al10 cuboctahedra, corners with five AlPr2Al10 cuboctahedra, and faces with two equivalent CuPr2Al10 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr7In6Ni5Ge3 by Materials Project

Pr7Ni5In6Ge3 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded to six equivalent Ni and six equivalent Ge atoms to form face-sharing PrNi6Ge6 cuboctahedra. All Pr–Ni bond lengths are 3.26 Å. All Pr–Ge bond lengths are 3.15 Å. In the second Pr site, Pr is bonded in a 11-coordinate geometry to three Ni, six In, and two equivalent Ge atoms. There are two shorter (2.99 Å) and one longer (3.11 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.37–3.48 Å. Both Pr–Ge bond lengths are 3.12 Å. In the third Pr site, Pr is bonded in a 11-coordinate geometry to three Ni, six In, and two equivalent Ge atoms. There are two shorter (3.06 Å) and one longer (3.14 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.35–3.49 Å. Both Pr–Ge bond lengths are 3.10 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent In atoms. All Ni–In bond lengths are 2.79 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent In atoms. All Ni–In bond lengths are 2.78 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Pr, one In, and two equivalent Ge atoms. The Ni–In bond length is 2.72 Å. Both Ni–Ge bond lengths are 2.42 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Pr and three Ni atoms. In the second In site, In is bonded in a 9-coordinate geometry to six Pr, two equivalent Ni, two equivalent In, and one Ge atom. Both In–In bond lengths are 3.17 Å. The In–Ge bond length is 2.94 Å. Ge is bonded in a 9-coordinate geometry to six Pr, two equivalent Ni, and one In atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2S3O20 by Materials Project

Pr2S3O20 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two Pr2S3O20 sheets oriented in the (-1, 0, 1) direction. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.68 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.30–3.11 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.43–1.86 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Pr and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the sixth O site, O is bonded in a single-bond geometry to one S atom. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the eighth O site, O is bonded in a linear geometry to one Pr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Pr and one S atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one S atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one S and one O atom. The O–O bond length is 1.31 Å. In the thirteenth O site, O is bonded in a water-like geometry to one Pr and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Pr and one O atom. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to one Pr and one O atom. The O–O bond length is 1.23 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the nineteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2S3O20 by Materials Project

Pr2S3O16(O2)2 crystallizes in the monoclinic Cc space group. The structure is three-dimensional and consists of eight hydrogen peroxide molecules and one Pr2S3O16 framework. In the Pr2S3O16 framework, there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.36–2.56 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.53 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.52 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to one Pr and one S atom. In the third O site, O is bonded in a linear geometry to one Pr and one S atom. In the fourth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the fifth O site, O is bonded in a linear geometry to one Pr and one S atom. In the sixth O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the seventh O site, O is bonded in a distorted linear geometry to one Pr and one S atom. In the eighth O site, O is bonded in a linear geometry to one Pr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Pr and one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Pr atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Pr atom.

36 MATERIALS SCIENCE↗