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 1,243 records · Page 69
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrCo5H4 by Materials Project

PrCo5H4 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight H atoms. There are four shorter (2.39 Å) and four longer (2.60 Å) Pr–H bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a water-like geometry to two equivalent Co and two equivalent H atoms. Both Co–Co bond lengths are 2.35 Å. Both Co–H bond lengths are 1.70 Å. In the second Co site, Co is bonded in a distorted square co-planar geometry to two equivalent Co and four H atoms. Both Co–Co bond lengths are 2.60 Å. There is two shorter (1.65 Å) and two longer (2.02 Å) Co–H bond length. In the third Co site, Co is bonded in a 12-coordinate geometry to eight Co atoms. There are two inequivalent H sites. In the first H site, H is bonded to two equivalent Pr and two equivalent Co atoms to form HPr2Co2 tetrahedra that share corners with four equivalent HPr2Co4 octahedra, corners with six equivalent HPr2Co2 tetrahedra, edges with four equivalent HPr2Co4 octahedra, and an edgeedge with one HPr2Co2 tetrahedra. The corner-sharing octahedral tilt angles are 63°. In the second H site, H is bonded to two equivalent Pr and four Co atoms to form distorted HPr2Co4 octahedra that share corners with six equivalent HPr2Co4 octahedra, corners with four equivalent HPr2Co2 tetrahedra, edges with two equivalent HPr2Co4 octahedra, and edges with four equivalent HPr2Co2 tetrahedra. The corner-sharing octahedra tilt angles range from 0–64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2SbAu3 by Materials Project

Pr2Au3Sb is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to ten Au1- and two equivalent Sb3- atoms to form a mixture of edge and face-sharing PrSb2Au10 cuboctahedra. There are a spread of Pr–Au bond distances ranging from 3.28–3.34 Å. Both Pr–Sb bond lengths are 3.49 Å. In the second Pr3+ site, Pr3+ is bonded to eight Au1- and four equivalent Sb3- atoms to form a mixture of edge and face-sharing PrSb4Au8 cuboctahedra. There are a spread of Pr–Au bond distances ranging from 3.29–3.53 Å. All Pr–Sb bond lengths are 3.36 Å. There are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 9-coordinate geometry to six Pr3+ and three Au1- atoms. There are two shorter (2.75 Å) and one longer (2.77 Å) Au–Au bond lengths. In the second Au1- site, Au1- is bonded in a 9-coordinate geometry to six Pr3+, one Au1-, and two equivalent Sb3- atoms. Both Au–Sb bond lengths are 2.79 Å. In the third Au1- site, Au1- is bonded in a 9-coordinate geometry to six Pr3+, two equivalent Au1-, and one Sb3- atom. The Au–Sb bond length is 2.83 Å. Sb3- is bonded in a 3-coordinate geometry to six Pr3+ and three Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4InSbS9 by Materials Project

Pr4InSbS9 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six S2- atoms to form distorted PrS6 pentagonal pyramids that share corners with three equivalent PrS6 pentagonal pyramids, corners with two equivalent InS4 tetrahedra, and edges with three equivalent PrS6 pentagonal pyramids. There are a spread of Pr–S bond distances ranging from 2.84–2.95 Å. In the second Pr3+ site, Pr3+ is bonded to six S2- atoms to form distorted PrS6 pentagonal pyramids that share a cornercorner with one PrS6 pentagonal pyramid, corners with two equivalent InS4 tetrahedra, and edges with three equivalent PrS6 pentagonal pyramids. There are a spread of Pr–S bond distances ranging from 2.85–2.92 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–2.93 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.18 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four PrS6 pentagonal pyramids and a cornercorner with one InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.48–2.51 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.92 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Pr3+, one In3+, and one Sb3+ atom. In the second S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share a cornercorner with one SPr3In tetrahedra, corners with two equivalent SPr4 trigonal pyramids, an edgeedge with one SPr3In tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. In the third S2- site, S2- is bonded to three Pr3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing SPr3In tetrahedra. In the fourth S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share a cornercorner with one SPr3In tetrahedra, corners with two equivalent SPr4 trigonal pyramids, an edgeedge with one SPr3In tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Sb3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrY3 by Materials Project

PrY3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded to twelve Y atoms to form PrY12 cuboctahedra that share corners with six equivalent PrY12 cuboctahedra, corners with twelve YPr4Y8 cuboctahedra, edges with eighteen YPr4Y8 cuboctahedra, faces with eight equivalent PrY12 cuboctahedra, and faces with twelve YPr4Y8 cuboctahedra. There are six shorter (3.61 Å) and six longer (3.67 Å) Pr–Y bond lengths. There are two inequivalent Y sites. In the first Y site, Y is bonded to four equivalent Pr and eight Y atoms to form YPr4Y8 cuboctahedra that share corners with four equivalent PrY12 cuboctahedra, corners with fourteen YPr4Y8 cuboctahedra, edges with six equivalent PrY12 cuboctahedra, edges with twelve YPr4Y8 cuboctahedra, faces with four equivalent PrY12 cuboctahedra, and faces with sixteen YPr4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.60–3.70 Å. In the second Y site, Y is bonded to four equivalent Pr and eight Y atoms to form YPr4Y8 cuboctahedra that share corners with four equivalent PrY12 cuboctahedra, corners with fourteen YPr4Y8 cuboctahedra, edges with six equivalent PrY12 cuboctahedra, edges with twelve YPr4Y8 cuboctahedra, faces with four equivalent PrY12 cuboctahedra, and faces with sixteen YPr4Y8 cuboctahedra. There are a spread of Y–Y bond distances ranging from 3.60–3.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrP4NO12 by Materials Project

(Pr(PO3)4)2N2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of four ammonia molecules and one Pr(PO3)4 framework. In the Pr(PO3)4 framework, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.46–2.50 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2PrF6 by Materials Project

Sr2PrF6 is Fluorite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Sr is bonded in a body-centered cubic geometry to eight F atoms. There are a spread of Sr–F bond distances ranging from 2.52–2.57 Å. Pr is bonded in a body-centered cubic geometry to eight F atoms. There are four shorter (2.52 Å) and four longer (2.58 Å) Pr–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded to two equivalent Sr and two equivalent Pr atoms to form a mixture of edge and corner-sharing FSr2Pr2 tetrahedra. In the second F site, F is bonded to three equivalent Sr and one Pr atom to form a mixture of edge and corner-sharing FSr3Pr tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrPS by Materials Project

PrPS crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.24 Å) and two longer (3.29 Å) Pr–P bond lengths. There are a spread of Pr–S bond distances ranging from 2.88–3.01 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to four equivalent P1- and five S2- atoms. There are two shorter (3.00 Å) and two longer (3.23 Å) Pr–P bond lengths. There are a spread of Pr–S bond distances ranging from 2.86–2.95 Å. P1- is bonded in a distorted hexagonal planar geometry to four Pr3+ and two equivalent P1- atoms. There are one shorter (2.24 Å) and one longer (2.28 Å) P–P bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids. In the second S2- site, S2- is bonded to five Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMoClO4 by Materials Project

PrMoO4Cl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.57 Å. There are two shorter (3.00 Å) and one longer (3.13 Å) Pr–Cl bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to six O2- and three equivalent Cl1- atoms. There are a spread of Pr–O bond distances ranging from 2.48–2.57 Å. There are a spread of Pr–Cl bond distances ranging from 2.98–3.14 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–2.25 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form distorted corner-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 1.77–2.26 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and two equivalent Mo6+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one Pr3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and two equivalent Mo6+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4GaSbS9 by Materials Project

Pr4GaSbS9 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.81–3.12 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.81–2.97 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.80–2.97 Å. In the fourth Pr3+ site, Pr3+ is bonded to six S2- atoms to form distorted edge-sharing PrS6 pentagonal pyramids. There are a spread of Pr–S bond distances ranging from 2.81–2.91 Å. Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are a spread of Ga–S bond distances ranging from 2.30–2.35 Å. Sb3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.84 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Ga3+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two Pr3+ and one Ga3+ atom. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the fourth S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with two equivalent SPr2GaSb tetrahedra, corners with two equivalent SPr4 trigonal pyramids, and an edgeedge with one SPr4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with two equivalent SPr2GaSb tetrahedra, corners with two equivalent SPr4 trigonal pyramids, and an edgeedge with one SPr4 trigonal pyramid. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Sb3+ atoms. In the ninth S2- site, S2- is bonded to two Pr3+, one Ga3+, and one Sb3+ atom to form distorted corner-sharing SPr2GaSb tetrahedra. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4AsBrO8 by Materials Project

Pr4AsO8Br crystallizes in the tetragonal P4_2/m space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Pr–O bond distances ranging from 2.34–2.63 Å. The Pr–Br bond length is 3.47 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- and one Br1- atom. There are a spread of Pr–O bond distances ranging from 2.35–2.59 Å. The Pr–Br bond length is 3.43 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pr3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pr3+ and one As5+ atom. In the fifth O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the sixth O2- site, O2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of distorted corner and edge-sharing OPr4 tetrahedra. Br1- is bonded in a 4-coordinate geometry to four Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr8Sb14Pt17 by Materials Project

Pr8Pt17Sb14 crystallizes in the tetragonal I4cm space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.22–3.82 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to nine Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.44–3.85 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.22–3.57 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Pt+1.76- atoms. There are a spread of Pr–Pt bond distances ranging from 3.33–3.65 Å. There are seven inequivalent Pt+1.76- sites. In the first Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to three Pr3+ and four Sb+0.43+ atoms. There are three shorter (2.66 Å) and one longer (2.76 Å) Pt–Sb bond lengths. In the second Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four Pr3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are two shorter (2.94 Å) and one longer (2.96 Å) Pt–Pt bond lengths. There are two shorter (2.78 Å) and two longer (2.94 Å) Pt–Sb bond lengths. In the third Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four equivalent Pr3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.62–2.81 Å. In the fourth Pt+1.76- site, Pt+1.76- is bonded in a 11-coordinate geometry to four Pr3+, three Pt+1.76-, and four Sb+0.43+ atoms. There are one shorter (2.99 Å) and two longer (3.03 Å) Pt–Pt bond lengths. There are a spread of Pt–Sb bond distances ranging from 2.64–2.72 Å. In the fifth Pt+1.76- site, Pt+1.76- is bonded in a 12-coordinate geometry to three Pr3+, two equivalent Pt+1.76-, and three Sb+0.43+ atoms. There are one shorter (2.68 Å) and two longer (2.75 Å) Pt–Sb bond lengths. In the sixth Pt+1.76- site, Pt+1.76- is bonded in a 9-coordinate geometry to four Pr3+, one Pt+1.76-, and four Sb+0.43+ atoms. There are a spread of Pt–Sb bond distances ranging from 2.60–2.78 Å. In the seventh Pt+1.76- site, Pt+1.76- is bonded in a 5-coordinate geometry to five Pr3+ and five Sb+0.43+ atoms. There are one shorter (2.71 Å) and four longer (2.72 Å) Pt–Sb bond lengths. There are six inequivalent Sb+0.43+ sites. In the first Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the second Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the third Sb+0.43+ site, Sb+0.43+ is bonded in a 5-coordinate geometry to five Pt+1.76- atoms. In the fourth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form a mixture of distorted edge and corner-sharing SbPt5 square pyramids. In the fifth Sb+0.43+ site, Sb+0.43+ is bonded in a 2-coordinate geometry to two equivalent Pt+1.76- atoms. In the sixth Sb+0.43+ site, Sb+0.43+ is bonded to five Pt+1.76- atoms to form distorted corner-sharing SbPt5 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrTmS3 by Materials Project

TmPrS3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are four inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Tm–S bond distances ranging from 2.61–2.78 Å. In the second Tm3+ site, Tm3+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Tm–S bond distances ranging from 2.64–2.80 Å. In the third Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted edge, face, and corner-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.71–2.97 Å. In the fourth Tm3+ site, Tm3+ is bonded to seven S2- atoms to form a mixture of distorted edge, face, and corner-sharing TmS7 pentagonal bipyramids. There are a spread of Tm–S bond distances ranging from 2.70–2.94 Å. There are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.89–3.04 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.34 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.92–2.99 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.12 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Tm3+ and three equivalent Pr3+ atoms to form distorted SPr3Tm2 trigonal bipyramids that share corners with six SPr4Tm square pyramids, corners with two equivalent SPr2Tm2 tetrahedra, corners with two equivalent SPr2Tm2 trigonal pyramids, edges with four SPr4Tm square pyramids, edges with four equivalent SPr3Tm2 trigonal bipyramids, and an edgeedge with one SPr2Tm2 trigonal pyramid. In the second S2- site, S2- is bonded to two equivalent Tm3+ and two Pr3+ atoms to form distorted SPr2Tm2 trigonal pyramids that share corners with two equivalent SPr4Tm square pyramids, corners with two equivalent SPr2Tm2 tetrahedra, corners with six SPr3Tm2 trigonal bipyramids, corners with two equivalent SPr2Tm2 trigonal pyramids, edges with two equivalent SPr4Tm square pyramids, and edges with three SPr3Tm2 trigonal bipyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Tm3+ and two Pr3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Pr3+ atom. In the fifth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Pr3+ atoms to form distorted SPr2Tm3 trigonal bipyramids that share corners with four equivalent SPr4Tm square pyramids, corners with two equivalent SPr4Tm trigonal bipyramids, corners with two equivalent SPr2Tm2 trigonal pyramids, edges with five SPr2Tm3 trigonal bipyramids, and a faceface with one SPr4Tm square pyramid. In the sixth S2- site, S2- is bonded to one Tm3+ and four Pr3+ atoms to form distorted SPr4Tm square pyramids that share corners with two equivalent SPr2Tm3 square pyramids, a cornercorner with one SPr2Tm2 tetrahedra, corners with six SPr3Tm2 trigonal bipyramids, edges with three SPr4Tm square pyramids, edges with five SPr3Tm2 trigonal bipyramids, and edges with two equivalent SPr2Tm2 trigonal pyramids. In the seventh S2- site, S2- is bonded to two Tm3+ and two equivalent Pr3+ atoms to form distorted SPr2Tm2 tetrahedra that share corners with six SPr4Tm square pyramids, corners with two equivalent SPr2Tm2 tetrahedra, corners with four SPr3Tm2 trigonal bipyramids, corners with two equivalent SPr2Tm2 trigonal pyramids, an edgeedge with one SPr4Tm square pyramid, and an edgeedge with one SPr4Tm trigonal bipyramid. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Tm3+ and one Pr3+ atom. In the ninth S2- site, S2- is bonded to one Tm3+ and four Pr3+ atoms to form distorted SPr4Tm trigonal bipyramids that share corners with four SPr4Tm square pyramids, corners with two equivalent SPr2Tm2 tetrahedra, corners with two equivalent SPr4Tm trigonal bipyramids, corners with two equivalent SPr2Tm2 trigonal pyramids, edges with two SPr4Tm square pyramids, an edgeedge with one SPr2Tm2 tetrahedra, edges with two equivalent SPr4Tm trigonal bipyramids, and a faceface with one SPr4Tm trigonal bipyramid. In the tenth S2- site, S2- is bonded to one Tm3+ and four Pr3+ atoms to form distorted SPr4Tm trigonal bipyramids that share corners with four SPr4Tm square pyramids, corners with four SPr2Tm3 trigonal bipyramids, edges with two SPr4Tm square pyramids, edges with three SPr2Tm3 trigonal bipyramids, edges with two equivalent SPr2Tm2 trigonal pyramids, and a faceface with one SPr4Tm trigonal bipyramid. In the eleventh S2- site, S2- is bonded to one Tm3+ and four Pr3+ atoms to form distorted SPr4Tm square pyramids that share corners with two equivalent SPr2Tm2 tetrahedra, corners with eight SPr2Tm3 trigonal bipyramids, corners with two equivalent SPr2Tm2 trigonal pyramids, edges with two equivalent SPr4Tm square pyramids, an edgeedge with one SPr2Tm2 tetrahedra, edges with two SPr4Tm trigonal bipyramids, and a faceface with one SPr2Tm3 trigonal bipyramid. In the twelfth S2- site, S2- is bonded to three equivalent Tm3+ and two equivalent Pr3+ atoms to form distorted SPr2Tm3 square pyramids that share corners with two equivalent SPr4Tm square pyramids, corners with three equivalent SPr2Tm2 tetrahedra, corners with four equivalent SPr3Tm2 trigonal bipyramids, edges with five SPr4Tm square pyramids, and an edgeedge with one SPr3Tm2 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrYSn6 by Materials Project

PrYSn6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Pr is bonded to twelve Sn atoms to form PrSn12 cuboctahedra that share corners with four equivalent PrSn12 cuboctahedra, corners with eight equivalent YSn12 cuboctahedra, edges with eight equivalent SnY4Sn8 cuboctahedra, faces with two equivalent YSn12 cuboctahedra, and faces with four equivalent PrSn12 cuboctahedra. There are four shorter (3.39 Å) and eight longer (3.40 Å) Pr–Sn bond lengths. Y is bonded to twelve Sn atoms to form YSn12 cuboctahedra that share corners with four equivalent YSn12 cuboctahedra, corners with eight equivalent PrSn12 cuboctahedra, faces with two equivalent PrSn12 cuboctahedra, faces with four equivalent YSn12 cuboctahedra, and faces with four equivalent SnY4Sn8 cuboctahedra. There are eight shorter (3.33 Å) and four longer (3.39 Å) Y–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Pr atoms. In the second Sn site, Sn is bonded to four equivalent Y and eight equivalent Sn atoms to form distorted SnY4Sn8 cuboctahedra that share corners with four equivalent SnY4Sn8 cuboctahedra, edges with eight equivalent PrSn12 cuboctahedra, faces with four equivalent YSn12 cuboctahedra, and faces with four equivalent SnY4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.33 Å. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to two equivalent Pr, two equivalent Y, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSi2Ni9 by Materials Project

PrNi9Si2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to eighteen Ni atoms. There are a spread of Pr–Ni bond distances ranging from 3.05–3.19 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 6-coordinate geometry to two equivalent Pr, eight equivalent Ni, and four equivalent Si atoms. All Ni–Ni bond lengths are 2.62 Å. All Ni–Si bond lengths are 2.58 Å. In the second Ni site, Ni is bonded to two equivalent Pr, eight Ni, and two equivalent Si atoms to form a mixture of distorted face, edge, and corner-sharing NiPr2Si2Ni8 cuboctahedra. There are a spread of Ni–Ni bond distances ranging from 2.42–2.58 Å. There are one shorter (2.33 Å) and one longer (2.38 Å) Ni–Si bond lengths. Si is bonded in a 12-coordinate geometry to ten Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaPr2Se3 by Materials Project

NaPr2Se3 is Caswellsilverite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Na is bonded to six Se atoms to form NaSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent PrSe6 octahedra, edges with two equivalent NaSe6 octahedra, and edges with ten equivalent PrSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Na–Se bond lengths are 3.02 Å. Pr is bonded to six Se atoms to form PrSe6 octahedra that share corners with two equivalent NaSe6 octahedra, corners with four equivalent PrSe6 octahedra, edges with five equivalent NaSe6 octahedra, and edges with seven equivalent PrSe6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Pr–Se bond distances ranging from 3.00–3.05 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded to two equivalent Na and four equivalent Pr atoms to form a mixture of edge and corner-sharing SeNa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second Se site, Se is bonded to two equivalent Na and four equivalent Pr atoms to form a mixture of edge and corner-sharing SeNa2Pr4 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrPb2 by Materials Project

PrPb2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr is bonded in a 10-coordinate geometry to ten Pb atoms. There are a spread of Pr–Pb bond distances ranging from 3.36–3.70 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted square co-planar geometry to four equivalent Pr atoms. In the second Pb site, Pb is bonded in a 4-coordinate geometry to six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrRe2 by Materials Project

PrRe2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to twelve Re atoms. There are three shorter (3.21 Å) and nine longer (3.25 Å) Pr–Re bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded to six equivalent Pr and six equivalent Re atoms to form a mixture of corner, edge, and face-sharing RePr6Re6 cuboctahedra. All Re–Re bond lengths are 2.78 Å. In the second Re site, Re is bonded to six equivalent Pr and six Re atoms to form a mixture of corner, edge, and face-sharing RePr6Re6 cuboctahedra. There are two shorter (2.72 Å) and two longer (2.83 Å) Re–Re bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNdAl6 by Materials Project

NdPrAl6 crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve Al atoms. There are six shorter (3.15 Å) and six longer (3.31 Å) Nd–Al bond lengths. Pr is bonded in a 12-coordinate geometry to twelve Al atoms. There are six shorter (3.15 Å) and six longer (3.31 Å) Pr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Pr, and six Al atoms. There are four shorter (2.78 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to two equivalent Nd, two equivalent Pr, and six Al atoms. Both Al–Al bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗