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

Materials Data on Pr2Fe14B by Materials Project

Pr2Fe14B is beta Plutonium-derived structured and 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 fourteen Fe atoms. There are a spread of Pr–Fe bond distances ranging from 2.99–3.25 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to fourteen Fe and one B atom. There are a spread of Pr–Fe bond distances ranging from 2.57–3.26 Å. The Pr–B bond length is 2.68 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to two Pr and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.73 Å. In the second Fe site, Fe is bonded in a 11-coordinate geometry to two Pr and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.50–3.06 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, seven Fe, and one B atom. There are one shorter (2.35 Å) and one longer (2.52 Å) Fe–Fe bond lengths. The Fe–B bond length is 2.11 Å. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to four Pr and five Fe atoms. There are two shorter (2.21 Å) and one longer (2.55 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded to four Pr and eight Fe atoms to form corner-sharing FePr4Fe8 cuboctahedra. In the sixth Fe site, Fe is bonded in a 9-coordinate geometry to nine Fe atoms. The Fe–Fe bond length is 2.54 Å. B is bonded in a 5-coordinate geometry to one Pr and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Ge7 by Materials Project

Pr4Ge7 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to eleven Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.11–3.75 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.12–3.38 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.10–3.31 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Pr and three Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.50–2.76 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Pr and three Ge atoms. There are one shorter (2.60 Å) and one longer (2.61 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 4-coordinate geometry to six Pr and three Ge atoms. The Ge–Ge bond length is 3.06 Å. In the fourth Ge site, Ge is bonded in a 8-coordinate geometry to six Pr and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6IrCl11 by Materials Project

Pr6IrCl11 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 one Ir and seven Cl atoms. The Pr–Ir bond length is 3.05 Å. There are a spread of Pr–Cl bond distances ranging from 2.89–3.24 Å. In the second Pr site, Pr is bonded to one Ir and six Cl atoms to form corner-sharing PrIrCl6 pentagonal bipyramids. The Pr–Ir bond length is 2.61 Å. There are a spread of Pr–Cl bond distances ranging from 2.86–3.06 Å. Ir is bonded to six Pr atoms to form IrPr6 octahedra that share corners with eight equivalent ClPr4 trigonal pyramids, edges with four equivalent ClPr4 trigonal pyramids, and faces with two equivalent ClPr6 octahedra. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded to six Pr atoms to form ClPr6 octahedra that share corners with four equivalent ClPr4 trigonal pyramids, faces with two equivalent IrPr6 octahedra, and faces with four equivalent ClPr4 trigonal pyramids. In the second Cl site, Cl is bonded to four Pr atoms to form ClPr4 trigonal pyramids that share a cornercorner with one ClPr6 octahedra, corners with two equivalent IrPr6 octahedra, corners with three equivalent ClPr4 trigonal pyramids, an edgeedge with one IrPr6 octahedra, edges with two equivalent ClPr4 trigonal pyramids, and a faceface with one ClPr6 octahedra. The corner-sharing octahedra tilt angles range from 23–63°. In the third Cl site, Cl is bonded in a trigonal non-coplanar geometry to three Pr atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Al7Cu by Materials Project

Pr2CuAl7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Cu and twelve Al atoms. All Pr–Cu bond lengths are 3.31 Å. There are a spread of Pr–Al bond distances ranging from 3.20–3.43 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to sixteen Al atoms. There are a spread of Pr–Al bond distances ranging from 3.27–3.57 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. There are one shorter (2.41 Å) and four longer (2.50 Å) Cu–Al bond lengths. There are five inequivalent Al sites. In the first Al site, Al is bonded in a distorted bent 120 degrees geometry to four Pr, two equivalent Cu, and two equivalent Al atoms. Both Al–Al bond lengths are 2.67 Å. In the second Al site, Al is bonded to four Pr and eight Al atoms to form a mixture of distorted face and corner-sharing AlPr4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.64–3.02 Å. In the third Al site, Al is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. The Al–Al bond length is 2.54 Å. In the fourth Al site, Al is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. In the fifth Al site, Al is bonded in a distorted single-bond geometry to four equivalent Pr, one Cu, and four equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrPr3 by Materials Project

SrPr3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Sr is bonded to twelve Pr atoms to form SrPr12 cuboctahedra that share corners with six equivalent SrPr12 cuboctahedra, corners with twelve PrSr4Pr8 cuboctahedra, edges with eighteen PrSr4Pr8 cuboctahedra, faces with eight equivalent SrPr12 cuboctahedra, and faces with twelve PrSr4Pr8 cuboctahedra. There are six shorter (3.84 Å) and six longer (3.87 Å) Sr–Pr bond lengths. There are three inequivalent Pr sites. In the first Pr site, Pr is bonded to four equivalent Sr and eight Pr atoms to form distorted PrSr4Pr8 cuboctahedra that share corners with four equivalent SrPr12 cuboctahedra, corners with fourteen PrSr4Pr8 cuboctahedra, edges with six equivalent SrPr12 cuboctahedra, edges with twelve PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with sixteen PrSr4Pr8 cuboctahedra. There are a spread of Pr–Pr bond distances ranging from 3.72–4.01 Å. In the second Pr site, Pr is bonded to four equivalent Sr and eight equivalent Pr atoms to form distorted PrSr4Pr8 cuboctahedra that share corners with four equivalent SrPr12 cuboctahedra, corners with fourteen PrSr4Pr8 cuboctahedra, edges with six equivalent SrPr12 cuboctahedra, edges with twelve equivalent PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with sixteen PrSr4Pr8 cuboctahedra. In the third Pr site, Pr is bonded to four equivalent Sr and eight equivalent Pr atoms to form distorted PrSr4Pr8 cuboctahedra that share corners with four equivalent SrPr12 cuboctahedra, corners with fourteen PrSr4Pr8 cuboctahedra, edges with six equivalent SrPr12 cuboctahedra, edges with twelve equivalent PrSr4Pr8 cuboctahedra, faces with four equivalent SrPr12 cuboctahedra, and faces with sixteen PrSr4Pr8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNdFe14B by Materials Project

(Nd0.5Pr0.5)2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to two equivalent Pr, sixteen Fe, and two equivalent B atoms. Both Nd–Pr bond lengths are 3.77 Å. There are a spread of Nd–Fe bond distances ranging from 3.03–3.27 Å. Both Nd–B bond lengths are 3.26 Å. Pr is bonded in a 1-coordinate geometry to two equivalent Nd, one Pr, sixteen Fe, and one B atom. The Pr–Pr bond length is 3.53 Å. There are a spread of Pr–Fe bond distances ranging from 3.06–3.38 Å. The Pr–B bond length is 2.90 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to one Nd, one Pr, and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the second Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Nd, four Fe, and two equivalent B atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–B bond lengths are 2.06 Å. In the third Fe site, Fe is bonded in a distorted single-bond geometry to one Nd, one Pr, seven Fe, and one B atom. There are a spread of Fe–Fe bond distances ranging from 2.45–2.57 Å. The Fe–B bond length is 2.10 Å. In the fourth Fe site, Fe is bonded to one Nd, two equivalent Pr, and nine Fe atoms to form a mixture of distorted face, edge, and corner-sharing FePr2NdFe9 cuboctahedra. There are two shorter (2.39 Å) and one longer (2.43 Å) Fe–Fe bond lengths. In the fifth Fe site, Fe is bonded in a distorted q6 geometry to one Nd, one Pr, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.53 Å. In the sixth Fe site, Fe is bonded to two equivalent Nd, two equivalent Pr, and eight Fe atoms to form a mixture of face and corner-sharing FePr2Nd2Fe8 cuboctahedra. B is bonded in a 6-coordinate geometry to two equivalent Nd, one Pr, and six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2(CoCu)5 by Materials Project

Pr2(CoCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to ten Co and eight equivalent Cu atoms. There are a spread of Pr–Co bond distances ranging from 2.87–3.26 Å. All Pr–Cu bond lengths are 3.22 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Co and twelve Cu atoms. There are four shorter (2.92 Å) and two longer (3.03 Å) Pr–Co bond lengths. There are eight shorter (3.24 Å) and four longer (3.26 Å) Pr–Cu bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three Pr and six Cu atoms. There are two shorter (2.47 Å) and four longer (2.52 Å) Co–Cu bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to three Pr, three Co, and four equivalent Cu atoms. There are two shorter (2.41 Å) and one longer (2.59 Å) Co–Co bond lengths. All Co–Cu bond lengths are 2.54 Å. In the third Co site, Co is bonded to four equivalent Pr, four equivalent Co, and four equivalent Cu atoms to form CoPr4Co4Cu4 cuboctahedra that share corners with four equivalent CoPr4Co4Cu4 cuboctahedra, corners with twelve CuPr4Co5Cu3 cuboctahedra, edges with two equivalent CoPr4Co4Cu4 cuboctahedra, edges with eight equivalent CuPr4Co5Cu3 cuboctahedra, faces with two equivalent CoPr4Co4Cu4 cuboctahedra, and faces with eight equivalent CuPr4Co5Cu3 cuboctahedra. All Co–Cu bond lengths are 2.50 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Pr, four equivalent Co, and four equivalent Cu atoms to form CuPr4Co4Cu4 cuboctahedra that share corners with four equivalent CoPr4Co4Cu4 cuboctahedra, corners with twelve CuPr4Co5Cu3 cuboctahedra, edges with ten CuPr4Co5Cu3 cuboctahedra, and faces with ten CuPr4Co4Cu4 cuboctahedra. All Cu–Cu bond lengths are 2.53 Å. In the second Cu site, Cu is bonded to four Pr, five Co, and three Cu atoms to form CuPr4Co5Cu3 cuboctahedra that share corners with two equivalent CoPr4Co4Cu4 cuboctahedra, corners with fourteen CuPr4Co4Cu4 cuboctahedra, edges with two equivalent CoPr4Co4Cu4 cuboctahedra, edges with eight CuPr4Co4Cu4 cuboctahedra, faces with two equivalent CoPr4Co4Cu4 cuboctahedra, and faces with eight CuPr4Co4Cu4 cuboctahedra. Both Cu–Cu bond lengths are 2.56 Å.

36 MATERIALS SCIENCE↗