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DOE OSTI2020

Materials Data on PrGa4Os by Materials Project

PrOsGa4 crystallizes in the orthorhombic Pmma 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 four equivalent Os and twelve Ga atoms. All Pr–Os bond lengths are 3.53 Å. There are a spread of Pr–Ga bond distances ranging from 3.05–3.47 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to twelve Ga atoms. There are a spread of Pr–Ga bond distances ranging from 3.08–3.53 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.61–2.67 Å. In the second Os site, Os is bonded in a 8-coordinate geometry to two equivalent Pr and eight Ga atoms. There are a spread of Os–Ga bond distances ranging from 2.59–2.68 Å. There are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to three Pr, two Os, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.73–2.81 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, two equivalent Os, and six Ga atoms. Both Ga–Ga bond lengths are 2.85 Å. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Pr, three Os, and five Ga atoms. There are one shorter (2.77 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two Pr, two equivalent Os, and six Ga atoms. The Ga–Ga bond length is 2.77 Å. In the fifth Ga site, Ga is bonded in a 5-coordinate geometry to four Pr, two equivalent Os, and one Ga atom. The Ga–Ga bond length is 2.78 Å. In the sixth Ga site, Ga is bonded to six Pr and six Ga atoms to form face-sharing GaPr6Ga6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(YS2)11 by Materials Project

Pr4(YS2)11 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 eight S atoms. There are a spread of Pr–S bond distances ranging from 2.93–3.07 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.45 Å. There are six inequivalent Y sites. In the first Y site, Y is bonded to seven S atoms to form distorted YS7 pentagonal bipyramids that share corners with three YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Y–S bond distances ranging from 2.71–2.90 Å. In the second Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.65–2.80 Å. In the third Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, corners with two equivalent YS7 pentagonal bipyramids, and edges with four YS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.67–2.81 Å. In the fourth Y site, Y is bonded to six S atoms to form YS6 octahedra that share corners with three equivalent YS6 octahedra, a cornercorner with one YS7 pentagonal bipyramid, edges with four equivalent YS6 octahedra, and edges with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–S bond distances ranging from 2.67–2.78 Å. In the fifth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Y–S bond distances ranging from 2.67–2.79 Å. In the sixth Y site, Y is bonded to six S atoms to form a mixture of edge and corner-sharing YS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.74 Å) and four longer (2.75 Å) Y–S bond lengths. There are eleven inequivalent S sites. In the first S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 trigonal bipyramids that share corners with two equivalent SPr2Y3 square pyramids, corners with two equivalent SPr3Y2 trigonal bipyramids, corners with two SPrY3 trigonal pyramids, an edgeedge with one SPr2Y3 square pyramid, edges with five SPr2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the third S site, S is bonded in a 4-coordinate geometry to one Pr and three Y atoms. In the fourth S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 square pyramids that share corners with six SPr2Y3 trigonal bipyramids, corners with two equivalent SPrY3 trigonal pyramids, edges with four SPr2Y3 square pyramids, edges with two SPr2Y3 trigonal bipyramids, and an edgeedge with one SPrY3 trigonal pyramid. In the fifth S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 square pyramids that share corners with two equivalent SPr2Y3 square pyramids, corners with four SPr3Y2 trigonal bipyramids, edges with five SPr2Y3 square pyramids, an edgeedge with one SPr3Y2 trigonal bipyramid, and edges with two equivalent SPrY3 trigonal pyramids. In the sixth S site, S is bonded to two equivalent Pr and three Y atoms to form SPr2Y3 square pyramids that share corners with four SPr2Y3 square pyramids, corners with two equivalent SPr3Y2 trigonal bipyramids, corners with two equivalent SPrY3 trigonal pyramids, edges with four SPr2Y3 square pyramids, and edges with three SPr3Y2 trigonal bipyramids. In the seventh S site, S is bonded to three Pr and two equivalent Y atoms to form distorted SPr3Y2 trigonal bipyramids that share corners with six SPr2Y3 square pyramids, corners with four equivalent SY4 trigonal pyramids, edges with two SPr2Y3 square pyramids, edges with six SPr2Y3 trigonal bipyramids, and edges with three SPrY3 trigonal pyramids. In the eighth S site, S is bonded to one Pr and three Y atoms to form SPrY3 trigonal pyramids that share corners with four SPr2Y3 square pyramids, corners with two SPr2Y3 trigonal bipyramids, corners with five SPrY3 trigonal pyramids, edges with three SPr2Y3 square pyramids, and edges with two equivalent SPr3Y2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Y atoms. In the tenth S site, S is bonded to four Y atoms to form distorted SY4 trigonal pyramids that share corners with five SPr2Y3 trigonal bipyramids, corners with five SPrY3 trigonal pyramids, edges with three SPr2Y3 trigonal bipyramids, and edges with two equivalent SY4 trigonal pyramids. In the eleventh S site, S is bonded to three Pr and two equivalent Y atoms to form distorted SPr3Y2 trigonal bipyramids that share corners with four SPr2Y3 square pyramids, corners with two equivalent SPr2Y3 trigonal bipyramids, a cornercorner with one SPrY3 trigonal pyramid, edges with three SPr2Y3 square pyramids, and edges with five SPr2Y3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Fe14C by Materials Project

Pr2Fe14C crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to sixteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 3.01–3.23 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to sixteen Fe and one C atom. There are a spread of Pr–Fe bond distances ranging from 3.03–3.38 Å. The Pr–C bond length is 2.89 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of distorted edge, corner, and face-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.64 Å. In the second Fe site, Fe is bonded to four Pr and eight Fe atoms to form a mixture of corner and face-sharing FePr4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.52 Å. In the third Fe site, Fe is bonded in a water-like geometry to two equivalent Pr, four Fe, and two equivalent C atoms. There are two shorter (2.52 Å) and two longer (2.81 Å) Fe–Fe bond lengths. Both Fe–C bond lengths are 2.01 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to two Pr and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.64–2.76 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to two Pr, seven Fe, and one C atom. The Fe–Fe bond length is 2.57 Å. The Fe–C bond length is 2.02 Å. In the sixth Fe site, Fe is bonded to three Pr and nine Fe atoms to form distorted FePr3Fe9 cuboctahedra that share corners with fourteen FePr2Fe10 cuboctahedra, edges with three FePr3Fe9 cuboctahedra, and faces with twelve FePr2Fe10 cuboctahedra. The Fe–Fe bond length is 2.44 Å. C is bonded in a 6-coordinate geometry to one Pr and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(ErS2)11 by Materials Project

Pr4(ErS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Er sites. In the first Er site, Er is bonded to seven S atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Er–S bond distances ranging from 2.69–2.87 Å. In the second Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.64–2.76 Å. In the third Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Er–S bond distances ranging from 2.65–2.79 Å. In the fourth Er site, Er is bonded to six S atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the fifth Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Er–S bond distances ranging from 2.65–2.76 Å. In the sixth Er site, Er is bonded to six S atoms to form a mixture of corner and edge-sharing ErS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Er–S bond lengths are 2.72 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.05 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.47 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 trigonal bipyramids that share corners with four SPr2Er3 trigonal bipyramids, corners with two SPrEr3 trigonal pyramids, edges with six SPr2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Er atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Er and one Pr atom. In the fourth S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 trigonal bipyramids that share corners with six SPr2Er3 trigonal bipyramids, corners with two equivalent SPrEr3 trigonal pyramids, edges with two equivalent SPr2Er3 square pyramids, edges with four SPr2Er3 trigonal bipyramids, and an edgeedge with one SPrEr3 trigonal pyramid. In the fifth S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 square pyramids that share corners with two equivalent SPr2Er3 square pyramids, corners with four SPr3Er2 trigonal bipyramids, edges with three SPr2Er3 square pyramids, edges with three SPr2Er3 trigonal bipyramids, and edges with two equivalent SPrEr3 trigonal pyramids. In the sixth S site, S is bonded to three Er and two equivalent Pr atoms to form SPr2Er3 square pyramids that share corners with four SPr2Er3 square pyramids, corners with two equivalent SPr3Er2 trigonal bipyramids, corners with two equivalent SPrEr3 trigonal pyramids, edges with four SPr2Er3 square pyramids, and edges with three SPr3Er2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Er and three Pr atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with four SPr2Er3 square pyramids, corners with two equivalent SPr2Er3 trigonal bipyramids, corners with four equivalent SEr4 trigonal pyramids, edges with two SPr2Er3 square pyramids, edges with six SPr2Er3 trigonal bipyramids, and edges with three SPrEr3 trigonal pyramids. In the eighth S site, S is bonded to three Er and one Pr atom to form SPrEr3 trigonal pyramids that share corners with two equivalent SPr2Er3 square pyramids, corners with four SPr2Er3 trigonal bipyramids, corners with five SPrEr3 trigonal pyramids, edges with two equivalent SPr2Er3 square pyramids, and edges with three SPr3Er2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Er atoms. In the tenth S site, S is bonded to four Er atoms to form distorted SEr4 trigonal pyramids that share corners with five SPr2Er3 trigonal bipyramids, corners with five SPrEr3 trigonal pyramids, edges with three SPr2Er3 trigonal bipyramids, and edges with two equivalent SEr4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Er and three Pr atoms to form distorted SPr3Er2 trigonal bipyramids that share corners with two equivalent SPr2Er3 square pyramids, corners with four SPr2Er3 trigonal bipyramids, a cornercorner with one SPrEr3 trigonal pyramid, edges with two equivalent SPr2Er3 square pyramids, and edges with six SPr2Er3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Fe3Si4Ru by Materials Project

Pr4RuFe3Si4 crystallizes in the tetragonal P-4m2 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 two equivalent Ru, two equivalent Fe, and five Si atoms. Both Pr–Ru bond lengths are 3.08 Å. Both Pr–Fe bond lengths are 3.08 Å. There are four shorter (3.13 Å) and one longer (3.67 Å) Pr–Si bond lengths. In the second Pr site, Pr is bonded in a 9-coordinate geometry to four equivalent Fe and five Si atoms. All Pr–Fe bond lengths are 3.02 Å. There are four shorter (3.12 Å) and one longer (3.68 Å) Pr–Si bond lengths. Ru is bonded in a 12-coordinate geometry to four equivalent Pr, four equivalent Fe, and four equivalent Si atoms. All Ru–Fe bond lengths are 2.93 Å. All Ru–Si bond lengths are 2.39 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Si atoms. All Fe–Si bond lengths are 2.35 Å. In the second Fe site, Fe is bonded to four equivalent Pr, four equivalent Ru, and four equivalent Si atoms to form a mixture of distorted corner and face-sharing FePr4Si4Ru4 cuboctahedra. All Fe–Si bond lengths are 2.39 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Pr and four equivalent Fe atoms. In the second Si site, Si is bonded in a 2-coordinate geometry to five Pr, two equivalent Ru, and two equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(HoS2)11 by Materials Project

Pr4(HoS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Ho sites. In the first Ho site, Ho is bonded to seven S atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Ho–S bond distances ranging from 2.70–2.88 Å. In the second Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.64–2.77 Å. In the third Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four HoS6 octahedra. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.79 Å. In the fourth Ho site, Ho is bonded to six S atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 52–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.77 Å. In the fifth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Ho–S bond distances ranging from 2.65–2.77 Å. In the sixth Ho site, Ho is bonded to six S atoms to form a mixture of edge and corner-sharing HoS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two shorter (2.72 Å) and four longer (2.73 Å) Ho–S bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.93–3.06 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.47 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 trigonal bipyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with two equivalent SPr3Ho2 trigonal bipyramids, corners with two SPrHo3 trigonal pyramids, an edgeedge with one SPr2Ho3 square pyramid, edges with five SPr2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Ho atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Ho and one Pr atom. In the fourth S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 square pyramids that share corners with six SPr2Ho3 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with four SPr2Ho3 square pyramids, edges with two SPr2Ho3 trigonal bipyramids, and an edgeedge with one SPrHo3 trigonal pyramid. In the fifth S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 square pyramids that share corners with two equivalent SPr2Ho3 square pyramids, corners with four SPr3Ho2 trigonal bipyramids, edges with five SPr2Ho3 square pyramids, an edgeedge with one SPr3Ho2 trigonal bipyramid, and edges with two equivalent SPrHo3 trigonal pyramids. In the sixth S site, S is bonded to three Ho and two equivalent Pr atoms to form SPr2Ho3 square pyramids that share corners with four SPr2Ho3 square pyramids, corners with two equivalent SPr3Ho2 trigonal bipyramids, corners with two equivalent SPrHo3 trigonal pyramids, edges with four SPr2Ho3 square pyramids, and edges with three SPr3Ho2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Ho and three Pr atoms to form distorted SPr3Ho2 trigonal bipyramids that share corners with six SPr2Ho3 square pyramids, corners with four equivalent SHo4 trigonal pyramids, edges with two SPr2Ho3 square pyramids, edges with six SPr2Ho3 trigonal bipyramids, and edges with three SPrHo3 trigonal pyramids. In the eighth S site, S is bonded to three Ho and one Pr atom to form SPrHo3 trigonal pyramids that share corners with four SPr2Ho3 square pyramids, corners with two SPr2Ho3 trigonal bipyramids, corners with five SPrHo3 trigonal pyramids, edges with three SPr2Ho3 square pyramids, and edges with two equivalent SPr3Ho2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Ho atoms. In the tenth S site, S is bonded to four Ho atoms to form distorted SHo4 trigonal pyramids that share corners with five SPr2Ho3 trigonal bipyramids, corners with five SPrHo3 trigonal pyramids, edges with three SPr2Ho3 trigonal bipyramids, and edges with two equivalent SHo4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Ho and three Pr atoms to form distorted SPr3Ho2 trigonal bipyramids that share corners with four SPr2Ho3 square pyramids, corners with two equivalent SPr2Ho3 trigonal bipyramids, a cornercorner with one SPrHo3 trigonal pyramid, edges with three SPr2Ho3 square pyramids, and edges with five SPr2Ho3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(CuSn2)3 by Materials Project

Pr2(CuSn2)3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Cu and eight Sn atoms to form a mixture of corner and face-sharing PrCu4Sn8 cuboctahedra. All Pr–Cu bond lengths are 3.27 Å. There are four shorter (3.30 Å) and four longer (3.36 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.40 Å) and four longer (3.43 Å) Pr–Cu bond lengths. There are four shorter (3.39 Å) and four longer (3.54 Å) Pr–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four Pr and four Sn atoms. There are two shorter (2.62 Å) and two longer (2.69 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Pr and five Sn atoms. There are one shorter (2.52 Å) and four longer (2.65 Å) Cu–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Pr, two equivalent Cu, and five Sn atoms. There are one shorter (2.93 Å) and four longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Pr and five Sn atoms. All Sn–Sn bond lengths are 3.17 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Pr and five Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5(In2Pt)2 by Materials Project

Pr5(PtIn2)2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Pt and six In atoms. Both Pr–Pt bond lengths are 2.95 Å. There are a spread of Pr–In bond distances ranging from 3.35–3.59 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to four equivalent Pt and six In atoms. There are two shorter (3.04 Å) and two longer (3.11 Å) Pr–Pt bond lengths. There are a spread of Pr–In bond distances ranging from 3.46–3.54 Å. In the third Pr site, Pr is bonded in a distorted body-centered cubic geometry to eight In atoms. There are four shorter (3.38 Å) and four longer (3.51 Å) Pr–In bond lengths. Pt is bonded in a 8-coordinate geometry to six Pr and two In atoms. There are one shorter (2.96 Å) and one longer (3.12 Å) Pt–In bond lengths. There are two inequivalent In sites. In the first In site, In is bonded in a 1-coordinate geometry to eight Pr and one Pt atom. In the second In site, In is bonded in a 9-coordinate geometry to eight Pr and one Pt atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4CdNi by Materials Project

Pr4NiCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Ni and three equivalent Cd atoms. All Pr–Ni bond lengths are 2.91 Å. All Pr–Cd bond lengths are 3.59 Å. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Ni and two equivalent Cd atoms. Both Pr–Ni bond lengths are 2.90 Å. Both Pr–Cd bond lengths are 3.60 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Ni and two equivalent Cd atoms. Both Pr–Ni bond lengths are 3.61 Å. Both Pr–Cd bond lengths are 3.39 Å. Ni is bonded in a 6-coordinate geometry to nine Pr atoms. Cd is bonded to nine Pr and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(LuS2)11 by Materials Project

Pr4(LuS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Lu sites. In the first Lu site, Lu is bonded to seven S atoms to form distorted LuS7 pentagonal bipyramids that share corners with three LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Lu–S bond distances ranging from 2.66–2.85 Å. In the second Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Lu–S bond distances ranging from 2.61–2.73 Å. In the third Lu site, Lu is bonded to six S atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent LuS7 pentagonal bipyramids, and edges with four LuS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.62–2.75 Å. In the fourth Lu site, Lu is bonded to six S atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, a cornercorner with one LuS7 pentagonal bipyramid, edges with four equivalent LuS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Lu–S bond distances ranging from 2.63–2.74 Å. In the fifth Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Lu–S bond distances ranging from 2.62–2.73 Å. In the sixth Lu site, Lu is bonded to six S atoms to form a mixture of edge and corner-sharing LuS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.69 Å) and two longer (2.72 Å) Lu–S bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.04 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.42 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Lu and two equivalent Pr atoms to form SPr2Lu3 trigonal bipyramids that share corners with two equivalent SPr2Lu3 square pyramids, corners with two equivalent SPr3Lu2 trigonal bipyramids, corners with two SPrLu3 trigonal pyramids, an edgeedge with one SPr2Lu3 square pyramid, edges with five SPr2Lu3 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Lu atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Lu and one Pr atom. In the fourth S site, S is bonded to three Lu and two equivalent Pr atoms to form SPr2Lu3 square pyramids that share corners with six SPr2Lu3 trigonal bipyramids, corners with two equivalent SPrLu3 trigonal pyramids, edges with four SPr2Lu3 square pyramids, edges with two SPr2Lu3 trigonal bipyramids, and an edgeedge with one SPrLu3 trigonal pyramid. In the fifth S site, S is bonded to three Lu and two equivalent Pr atoms to form SPr2Lu3 square pyramids that share corners with two equivalent SPr2Lu3 square pyramids, corners with four SPr3Lu2 trigonal bipyramids, edges with five SPr2Lu3 square pyramids, an edgeedge with one SPr3Lu2 trigonal bipyramid, and edges with two equivalent SPrLu3 trigonal pyramids. In the sixth S site, S is bonded to three Lu and two equivalent Pr atoms to form SPr2Lu3 square pyramids that share corners with four SPr2Lu3 square pyramids, corners with two equivalent SPr3Lu2 trigonal bipyramids, corners with two equivalent SPrLu3 trigonal pyramids, edges with four SPr2Lu3 square pyramids, and edges with three SPr3Lu2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Lu and three Pr atoms to form distorted SPr3Lu2 trigonal bipyramids that share corners with six SPr2Lu3 square pyramids, corners with four equivalent SLu4 trigonal pyramids, edges with two SPr2Lu3 square pyramids, edges with six SPr2Lu3 trigonal bipyramids, and edges with three SPrLu3 trigonal pyramids. In the eighth S site, S is bonded to three Lu and one Pr atom to form SPrLu3 trigonal pyramids that share corners with four SPr2Lu3 square pyramids, corners with two SPr2Lu3 trigonal bipyramids, corners with five SPrLu3 trigonal pyramids, edges with three SPr2Lu3 square pyramids, and edges with two equivalent SPr3Lu2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Lu atoms. In the tenth S site, S is bonded to four Lu atoms to form distorted SLu4 trigonal pyramids that share corners with five SPr2Lu3 trigonal bipyramids, corners with five SPrLu3 trigonal pyramids, edges with three SPr2Lu3 trigonal bipyramids, and edges with two equivalent SLu4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Lu and three Pr atoms to form distorted SPr3Lu2 trigonal bipyramids that share corners with four SPr2Lu3 square pyramids, corners with two equivalent SPr2Lu3 trigonal bipyramids, a cornercorner with one SPrLu3 trigonal pyramid, edges with three SPr2Lu3 square pyramids, and edges with five SPr2Lu3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Cu4Sn5 by Materials Project

Pr2Cu4Sn5 crystallizes in the tetragonal I4mm 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 eight Sn atoms. There are four shorter (3.22 Å) and one longer (3.25 Å) Pr–Cu bond lengths. There are four shorter (3.28 Å) and four longer (3.31 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve Cu and four equivalent Sn atoms. There are a spread of Pr–Cu bond distances ranging from 3.17–3.44 Å. All Pr–Sn bond lengths are 3.41 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to four Pr, two equivalent Cu, and two equivalent Sn atoms. Both Cu–Cu bond lengths are 2.46 Å. Both Cu–Sn bond lengths are 2.69 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Pr and five Cu atoms. The Cu–Cu bond length is 2.38 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Pr, one Cu, and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.68 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Pr, two equivalent Cu, and five Sn atoms. There are one shorter (2.87 Å) and four longer (3.20 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Pr and five Sn atoms. All Sn–Sn bond lengths are 3.20 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(TmS2)11 by Materials Project

Pr4(TmS2)11 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Tm sites. In the first Tm site, Tm is bonded to seven S atoms to form distorted TmS7 pentagonal bipyramids that share corners with three TmS6 octahedra, edges with two equivalent TmS6 octahedra, and edges with four equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of Tm–S bond distances ranging from 2.67–2.86 Å. In the second Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.62–2.75 Å. In the third Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, corners with two equivalent TmS7 pentagonal bipyramids, and edges with four TmS6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Tm–S bond distances ranging from 2.63–2.76 Å. In the fourth Tm site, Tm is bonded to six S atoms to form TmS6 octahedra that share corners with three equivalent TmS6 octahedra, a cornercorner with one TmS7 pentagonal bipyramid, edges with four equivalent TmS6 octahedra, and edges with two equivalent TmS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Tm–S bond distances ranging from 2.64–2.75 Å. In the fifth Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Tm–S bond distances ranging from 2.63–2.74 Å. In the sixth Tm site, Tm is bonded to six S atoms to form a mixture of edge and corner-sharing TmS6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are four shorter (2.70 Å) and two longer (2.72 Å) Tm–S bond lengths. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.92–3.04 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.91–3.41 Å. There are eleven inequivalent S sites. In the first S site, S is bonded to three Tm and two equivalent Pr atoms to form SPr2Tm3 trigonal bipyramids that share corners with two equivalent SPr2Tm3 square pyramids, corners with two equivalent SPr3Tm2 trigonal bipyramids, corners with two SPrTm3 trigonal pyramids, an edgeedge with one SPr2Tm3 square pyramid, edges with five SPr2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the second S site, S is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the third S site, S is bonded in a 4-coordinate geometry to three Tm and one Pr atom. In the fourth S site, S is bonded to three Tm and two equivalent Pr atoms to form SPr2Tm3 square pyramids that share corners with six SPr2Tm3 trigonal bipyramids, corners with two equivalent SPrTm3 trigonal pyramids, edges with four SPr2Tm3 square pyramids, edges with two SPr2Tm3 trigonal bipyramids, and an edgeedge with one SPrTm3 trigonal pyramid. In the fifth S site, S is bonded to three Tm and two equivalent Pr atoms to form SPr2Tm3 square pyramids that share corners with two equivalent SPr2Tm3 square pyramids, corners with four SPr3Tm2 trigonal bipyramids, edges with five SPr2Tm3 square pyramids, an edgeedge with one SPr3Tm2 trigonal bipyramid, and edges with two equivalent SPrTm3 trigonal pyramids. In the sixth S site, S is bonded to three Tm and two equivalent Pr atoms to form SPr2Tm3 square pyramids that share corners with four SPr2Tm3 square pyramids, corners with two equivalent SPr3Tm2 trigonal bipyramids, corners with two equivalent SPrTm3 trigonal pyramids, edges with four SPr2Tm3 square pyramids, and edges with three SPr3Tm2 trigonal bipyramids. In the seventh S site, S is bonded to two equivalent Tm and three Pr atoms to form distorted SPr3Tm2 trigonal bipyramids that share corners with six SPr2Tm3 square pyramids, corners with four equivalent STm4 trigonal pyramids, edges with two SPr2Tm3 square pyramids, edges with six SPr2Tm3 trigonal bipyramids, and edges with three SPrTm3 trigonal pyramids. In the eighth S site, S is bonded to three Tm and one Pr atom to form SPrTm3 trigonal pyramids that share corners with four SPr2Tm3 square pyramids, corners with two SPr2Tm3 trigonal bipyramids, corners with five SPrTm3 trigonal pyramids, edges with three SPr2Tm3 square pyramids, and edges with two equivalent SPr3Tm2 trigonal bipyramids. In the ninth S site, S is bonded in a rectangular see-saw-like geometry to four Tm atoms. In the tenth S site, S is bonded to four Tm atoms to form distorted STm4 trigonal pyramids that share corners with five SPr2Tm3 trigonal bipyramids, corners with five SPrTm3 trigonal pyramids, edges with three SPr2Tm3 trigonal bipyramids, and edges with two equivalent STm4 trigonal pyramids. In the eleventh S site, S is bonded to two equivalent Tm and three Pr atoms to form distorted SPr3Tm2 trigonal bipyramids that share corners with four SPr2Tm3 square pyramids, corners with two equivalent SPr2Tm3 trigonal bipyramids, a cornercorner with one SPrTm3 trigonal pyramid, edges with three SPr2Tm3 square pyramids, and edges with five SPr2Tm3 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(Sn2Au)3 by Materials Project

Pr2Au3Sn6 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Au and eight Sn atoms to form a mixture of face and corner-sharing PrSn8Au4 cuboctahedra. All Pr–Au bond lengths are 3.37 Å. There are four shorter (3.31 Å) and four longer (3.37 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to eight Au and eight Sn atoms. There are four shorter (3.52 Å) and four longer (3.59 Å) Pr–Au bond lengths. There are four shorter (3.47 Å) and four longer (3.77 Å) Pr–Sn bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to four Pr and four Sn atoms. There are two shorter (2.75 Å) and two longer (2.90 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to four equivalent Pr and five Sn atoms. There are one shorter (2.63 Å) and four longer (2.80 Å) Au–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted water-like geometry to two equivalent Pr, two equivalent Au, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Pr and five Sn atoms. All Sn–Sn bond lengths are 3.24 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Pr and five Au atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Au atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Understanding and Modeling Pooled Rideshare Acceptance: Influential Factors, Preferred User Experiences, and Implications

Ridesharing allows people to share a vehicle with others traveling in the same direction, which can reduce costs and traffic congestion. Pooled rideshare (PR) services, such as UberX Share and Lyft Shared, offer an economical and environmentally friendly alternative by matching passengers traveling similar routes. However, despite these benefits, PR adoption remains low due to concerns about safety, privacy, and convenience. This research explores the factors influencing PR adoption and provides recommendations to improve user acceptance. A nationwide survey of 5,385 participants across the U.S. was conducted to understand why people choose or avoid PR. The study identified five key factors influencing PR consideration: safety, service experience, privacy, traffic/environment, and time/cost. Additional research examined ways to optimize PR experiences by identifying four critical factors: comfort/ease of use, convenience, vehicle technology/accessibility, and passenger safety. To measure the impact of these factors, a statistical model called the Pooled Rideshare Acceptance Model (PRAM) was developed, providing insights into how each element influences PR adoption. Further analysis using the Pooled Rideshare Acceptance Model Multigroup Analyses (PRAMMA) revealed how demographic characteristics such as age, gender, income, and past rideshare experience shape PR perceptions. Some key findings from the multigroup analyses showed that younger users valued technological features and environmental benefits, while older users prioritized reliability and service transparency. Additionally, privacy concerns were more significant for female users, while convenience was critical for higher-income groups. These results emphasize that a 'onesize-fits-all' approach to PR service design is not effective, highlighting the need for tailored strategies to address different user segments. Further, workshops were conducted with researchers and students to translate the findings into real-world solutions. These workshops and 3 all the statistical analyses led to the development of 95 actionable recommendations. The recommendations focus on key areas such as safety, service reliability, user education, and accessibility, offering tangible improvements to PR services. The insights from this study provide valuable guidance for policymakers, transportation network companies (TNCs), and researchers aiming to make PR services safer, more accessible, and widely accepted. By addressing user concerns, PR can become a more viable transportation option, supporting sustainable urban mobility and reducing reliance on private vehicles. Additionally, these findings emphasize the importance of user-centric service design in encouraging broader PR adoption. Future research should explore evolving trends in PR preferences, technological advancements, and policy changes to ensure continued improvements. By implementing these recommendations, PR services can better align with user expectations, enhance trust in shared mobility, and contribute to a more efficient transportation ecosystem.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗
DOE OSTI2020

Materials Data on Pr2(ZnGe2)3 by Materials Project

Pr2(ZnGe2)3 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 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.28 Å) and four longer (3.35 Å) Pr–Zn bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.13–3.23 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to six Zn and eight Ge atoms. There are two shorter (3.29 Å) and four longer (3.42 Å) Pr–Zn bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.14–3.22 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four Pr and four Ge atoms to form a mixture of distorted face and edge-sharing ZnPr4Ge4 tetrahedra. There are two shorter (2.62 Å) and two longer (2.68 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 5-coordinate geometry to four Pr and five Ge atoms. There are one shorter (2.54 Å) and four longer (2.62 Å) Zn–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to two Pr, one Zn, and three equivalent Ge atoms. There are one shorter (2.51 Å) and two longer (2.59 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four Pr and five Zn atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Pr and four equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs4Pr6C2I13 by Materials Project

Cs4Pr6C2I13 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded in a 7-coordinate geometry to seven I atoms. There are a spread of Cs–I bond distances ranging from 3.98–4.27 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to one C and five I atoms to form distorted PrCI5 octahedra that share a cornercorner with one PrCI5 octahedra, corners with two equivalent PrC2I5 pentagonal bipyramids, and edges with four equivalent PrC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 0°. The Pr–C bond length is 2.31 Å. There are a spread of Pr–I bond distances ranging from 3.18–3.42 Å. In the second Pr site, Pr is bonded to two equivalent C and five I atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, edges with two equivalent PrCI5 octahedra, edges with two equivalent PrC2I5 pentagonal bipyramids, and faces with two equivalent PrC2I5 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are one shorter (2.63 Å) and one longer (2.64 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.20–3.46 Å. C is bonded in a 6-coordinate geometry to five Pr and one C atom. The C–C bond length is 1.39 Å. There are four inequivalent I sites. In the first I site, I is bonded to two equivalent Cs and three Pr atoms to form distorted ICs2Pr3 trigonal bipyramids that share corners with three equivalent ICs2Pr3 trigonal bipyramids, an edgeedge with one ICs2Pr3 trigonal bipyramid, and a faceface with one ICs4Pr2 octahedra. In the second I site, I is bonded to four equivalent Cs and two equivalent Pr atoms to form face-sharing ICs4Pr2 octahedra. In the third I site, I is bonded in a 5-coordinate geometry to two equivalent Pr atoms. In the fourth I site, I is bonded in a 6-coordinate geometry to four equivalent Cs and two Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr7C3I10 by Materials Project

Pr7C3I10 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to one C+3.67- and five I1- atoms to form distorted PrCI5 octahedra that share edges with two PrCI5 octahedra and edges with four PrC2I5 pentagonal bipyramids. The Pr–C bond length is 2.34 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.46 Å. In the second Pr3+ site, Pr3+ is bonded to two C+3.67- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, corners with two equivalent PrC2I5 pentagonal bipyramids, edges with three PrCI5 octahedra, an edgeedge with one PrC2I5 pentagonal bipyramid, and a faceface with one PrC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 2°. There are one shorter (2.63 Å) and one longer (2.65 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.15–3.54 Å. In the third Pr3+ site, Pr3+ is bonded to one C+3.67- and five I1- atoms to form distorted PrCI5 octahedra that share a cornercorner with one PrC2I5 pentagonal bipyramid, edges with three PrCI5 octahedra, and edges with two PrC2I5 pentagonal bipyramids. The Pr–C bond length is 2.33 Å. There are a spread of Pr–I bond distances ranging from 3.15–3.51 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four C+3.67- and four I1- atoms. There are a spread of Pr–C bond distances ranging from 2.74–2.79 Å. There are a spread of Pr–I bond distances ranging from 3.32–3.44 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four C+3.67- and four I1- atoms. There are a spread of Pr–C bond distances ranging from 2.70–2.77 Å. There are a spread of Pr–I bond distances ranging from 3.29–3.43 Å. In the sixth Pr3+ site, Pr3+ is bonded to two C+3.67- and five I1- atoms to form distorted PrC2I5 pentagonal bipyramids that share a cornercorner with one PrCI5 octahedra, corners with two equivalent PrC2I5 pentagonal bipyramids, edges with three PrCI5 octahedra, and a faceface with one PrC2I5 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 13°. There are one shorter (2.63 Å) and one longer (2.64 Å) Pr–C bond lengths. There are a spread of Pr–I bond distances ranging from 3.16–3.51 Å. In the seventh Pr3+ site, Pr3+ is bonded to one C+3.67- and five I1- atoms to form distorted PrCI5 octahedra that share a cornercorner with one PrC2I5 pentagonal bipyramid and edges with three PrCI5 octahedra. The Pr–C bond length is 2.31 Å. There are a spread of Pr–I bond distances ranging from 3.17–3.59 Å. There are three inequivalent C+3.67- sites. In the first C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. The C–C bond length is 1.40 Å. In the second C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. In the third C+3.67- site, C+3.67- is bonded in a 6-coordinate geometry to five Pr3+ and one C+3.67- atom. The C–C bond length is 1.40 Å. There are ten inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the second I1- site, I1- is bonded in a distorted T-shaped geometry to three Pr3+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the sixth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the ninth I1- site, I1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the tenth I1- site, I1- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr10US16 by Materials Project

UPr10S16 crystallizes in the tetragonal P-4 space group. The structure is three-dimensional. U is bonded to eight S atoms to form distorted US8 hexagonal bipyramids that share corners with four equivalent PrS8 hexagonal bipyramids, edges with four equivalent PrS8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are four shorter (2.85 Å) and four longer (3.01 Å) U–S bond lengths. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight S atoms. There are a spread of Pr–S bond distances ranging from 2.85–3.19 Å. In the second Pr site, Pr is bonded to eight S atoms to form distorted PrS8 hexagonal bipyramids that share corners with four equivalent PrS8 hexagonal bipyramids, edges with two equivalent US8 hexagonal bipyramids, and faces with four equivalent PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.88–3.07 Å. In the third Pr site, Pr is bonded to eight S atoms to form distorted PrS8 hexagonal bipyramids that share a cornercorner with one US8 hexagonal bipyramid, corners with four PrS8 hexagonal bipyramids, edges with two equivalent PrS8 hexagonal bipyramids, a faceface with one US8 hexagonal bipyramid, and faces with four PrS8 hexagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.89–3.15 Å. There are four inequivalent S sites. In the first S site, S is bonded to five Pr atoms to form SPr5 square pyramids that share corners with eight SPr5U octahedra, corners with four equivalent SPr5 square pyramids, corners with four equivalent SPr5 trigonal bipyramids, edges with three SPr5U octahedra, edges with two equivalent SPr5 trigonal bipyramids, faces with two equivalent SPr5U octahedra, and a faceface with one SPr5 square pyramid. The corner-sharing octahedra tilt angles range from 12–53°. In the second S site, S is bonded to one U and five Pr atoms to form distorted SPr5U octahedra that share corners with seven SPr5U octahedra, corners with four equivalent SPr5 square pyramids, corners with four equivalent SPr5 trigonal bipyramids, edges with three SPr5U octahedra, edges with two equivalent SPr5 square pyramids, an edgeedge with one SPr5 trigonal bipyramid, faces with three SPr5U octahedra, and faces with two equivalent SPr5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–50°. In the third S site, S is bonded to five Pr atoms to form SPr5 trigonal bipyramids that share corners with eight SPr5U octahedra, corners with four equivalent SPr5 square pyramids, a cornercorner with one SPr5 trigonal bipyramid, edges with three SPr5U octahedra, edges with two equivalent SPr5 square pyramids, edges with three equivalent SPr5 trigonal bipyramids, and faces with two equivalent SPr5U octahedra. The corner-sharing octahedra tilt angles range from 21–53°. In the fourth S site, S is bonded to one U and five Pr atoms to form distorted SPr5U octahedra that share corners with seven SPr5U octahedra, corners with four equivalent SPr5 square pyramids, corners with four equivalent SPr5 trigonal bipyramids, edges with three SPr5U octahedra, an edgeedge with one SPr5 square pyramid, edges with two equivalent SPr5 trigonal bipyramids, faces with three SPr5U octahedra, and faces with two equivalent SPr5 square pyramids. The corner-sharing octahedra tilt angles range from 16–50°.

36 MATERIALS SCIENCE↗