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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Ca2PrO4 by Materials Project

Ca2PrO4 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.50 Å. Pr4+ is bonded to six O2- atoms to form edge-sharing PrO6 octahedra. There are two shorter (2.35 Å) and four longer (2.38 Å) Pr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ca2+ and one Pr4+ atom to form OCa4Pr square pyramids that share corners with five equivalent OCa4Pr square pyramids, corners with eight equivalent OCa2Pr2 trigonal pyramids, edges with four equivalent OCa4Pr square pyramids, and edges with two equivalent OCa2Pr2 trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Pr4+ atoms to form distorted OCa2Pr2 trigonal pyramids that share corners with eight equivalent OCa4Pr square pyramids, corners with four equivalent OCa2Pr2 trigonal pyramids, edges with two equivalent OCa4Pr square pyramids, and edges with two equivalent OCa2Pr2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaPrO3 by Materials Project

CaPrO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.68 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. Pr4+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 45–59°. There are a spread of Pr–O bond distances ranging from 2.38–2.42 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms. In the third O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent Pr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Pr2O5 by Materials Project

Ca2Pr2O5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca2+ is bonded to five O2- atoms to form corner-sharing CaO5 square pyramids. There are one shorter (2.12 Å) and four longer (2.17 Å) Ca–O bond lengths. There are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Pr–O bond lengths are 2.60 Å. In the second Pr3+ site, Pr3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pr–O bond lengths are 3.03 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ca2+ and two equivalent Pr3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Ca2+ and four equivalent Pr3+ atoms.

36 MATERIALS SCIENCE↗