Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Pr”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,171 records · Page 65
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrZn5 by Materials Project

PrZn5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to eighteen Zn atoms. There are six shorter (3.13 Å) and twelve longer (3.45 Å) Pr–Zn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Pr and eight Zn atoms to form a mixture of corner, edge, and face-sharing ZnPr4Zn8 cuboctahedra. There are four shorter (2.65 Å) and four longer (2.71 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Si2Se3O7 by Materials Project

Pr4Si2Se3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to three Se2- and six O2- atoms. There are one shorter (2.99 Å) and two longer (3.03 Å) Pr–Se bond lengths. There are a spread of Pr–O bond distances ranging from 2.55–2.68 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to three Se2- and three O2- atoms. There are one shorter (3.00 Å) and two longer (3.02 Å) Pr–Se bond lengths. There are one shorter (2.42 Å) and two longer (2.53 Å) Pr–O bond lengths. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted square co-planar geometry to four equivalent Pr3+ atoms. In the second Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Pr3+ and two equivalent O2- atoms. Both Se–O bond lengths are 3.45 Å. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one Se2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ti2O7 by Materials Project

Pr2Ti2O7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.48 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.69 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.89 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.62 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–45°. There are a spread of Ti–O bond distances ranging from 1.78–2.36 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There are a spread of Ti–O bond distances ranging from 1.86–2.29 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–45°. There are a spread of Ti–O bond distances ranging from 1.82–2.37 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–41°. There are a spread of Ti–O bond distances ranging from 1.83–2.33 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Pr3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to three Pr3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OPr3Ti tetrahedra. In the fourth O2- site, O2- is bonded to three Pr3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OPr3Ti tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Ti4+ atom. In the sixth O2- site, O2- is bonded to three Pr3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OPr3Ti tetrahedra. In the seventh O2- site, O2- is bonded to two Pr3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ti2 tetrahedra. In the eighth O2- site, O2- is bonded to two Pr3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ti2 tetrahedra. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded to two Pr3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ti2 tetrahedra. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two equivalent Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Ga2O9 by Materials Project

Pr4Ga2O9 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–2.77 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.36–3.01 Å. In the third Pr3+ site, Pr3+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with three equivalent GaO4 tetrahedra, corners with two equivalent GaO4 trigonal pyramids, and edges with two equivalent PrO7 hexagonal pyramids. There are a spread of Pr–O bond distances ranging from 2.34–2.49 Å. In the fourth Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 hexagonal pyramids that share a cornercorner with one GaO4 tetrahedra, corners with two equivalent GaO4 trigonal pyramids, edges with two equivalent PrO6 octahedra, an edgeedge with one GaO4 tetrahedra, and an edgeedge with one GaO4 trigonal pyramid. There are a spread of Pr–O bond distances ranging from 2.37–2.62 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 trigonal pyramids that share corners with two equivalent PrO7 hexagonal pyramids, corners with two equivalent PrO6 octahedra, a cornercorner with one GaO4 tetrahedra, and an edgeedge with one PrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one PrO7 hexagonal pyramid, corners with three equivalent PrO6 octahedra, a cornercorner with one GaO4 trigonal pyramid, and an edgeedge with one PrO7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 50–61°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pr3+ and one Ga3+ atom to form distorted OPr3Ga trigonal pyramids that share corners with three OPr2Ga2 tetrahedra and edges with three OPr4 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ga3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Pr3+ and one Ga3+ atom. In the fourth O2- site, O2- is bonded to two Pr3+ and two Ga3+ atoms to form a mixture of distorted edge and corner-sharing OPr2Ga2 tetrahedra. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ga3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ga3+ atom. In the seventh O2- site, O2- is bonded to three Pr3+ and one Ga3+ atom to form distorted OPr3Ga tetrahedra that share corners with six OPr2Ga2 tetrahedra, an edgeedge with one OPr2Ga2 tetrahedra, and an edgeedge with one OPr3Ga trigonal pyramid. In the eighth O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with six OPr2Ga2 tetrahedra, edges with three OPr2Ga2 tetrahedra, and an edgeedge with one OPr3Ga trigonal pyramid. In the ninth O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with five OPr2Ga2 tetrahedra, a cornercorner with one OPr3Ga trigonal pyramid, edges with two OPr4 tetrahedra, and an edgeedge with one OPr3Ga trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Si2S3O7 by Materials Project

Pr4Si2S3O7 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to three S2- and six O2- atoms. There are one shorter (2.93 Å) and two longer (2.97 Å) Pr–S bond lengths. There are a spread of Pr–O bond distances ranging from 2.52–2.64 Å. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to three S2- and three O2- atoms. There are two shorter (2.89 Å) and one longer (2.91 Å) Pr–S bond lengths. There are one shorter (2.42 Å) and two longer (2.54 Å) Pr–O bond lengths. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SPr4O2 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted square co-planar geometry to four equivalent Pr3+ atoms. In the second S2- site, S2- is bonded to four equivalent Pr3+ and two equivalent O2- atoms to form distorted SPr4O2 octahedra that share corners with four equivalent SiO4 tetrahedra. Both S–O bond lengths are 3.29 Å. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Si4+ and one S2- atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrMgPt by Materials Project

MgPrPt crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded in a 4-coordinate geometry to four Pt atoms. There are two shorter (2.77 Å) and two longer (2.96 Å) Mg–Pt bond lengths. Pr is bonded in a 5-coordinate geometry to five Pt atoms. There are four shorter (3.10 Å) and one longer (3.14 Å) Pr–Pt bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Mg and three equivalent Pr atoms. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Mg and six equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2SiTeO4 by Materials Project

Pr2SiTeO4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to four equivalent Te2- and six O2- atoms. There are two shorter (3.39 Å) and two longer (3.71 Å) Pr–Te bond lengths. There are two shorter (2.55 Å) and four longer (2.56 Å) Pr–O bond lengths. In the second Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to three equivalent Te2- and six O2- atoms. There are a spread of Pr–Te bond distances ranging from 3.21–3.41 Å. There are a spread of Pr–O bond distances ranging from 2.50–2.64 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.65 Å) and two longer (1.67 Å) Si–O bond length. Te2- is bonded in a 1-coordinate geometry to seven Pr3+ and ten O2- atoms. There are a spread of Te–O bond distances ranging from 3.36–3.74 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+, one Si4+, and three equivalent Te2- atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and two equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrIn by Materials Project

Pr(In) is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pr–In bond lengths are 3.38 Å. In is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAl4 by Materials Project

PrAl4 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to sixteen Al atoms. There are eight shorter (3.29 Å) and eight longer (3.56 Å) Pr–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to four equivalent Pr and five Al atoms. There are one shorter (2.54 Å) and four longer (2.66 Å) Al–Al bond lengths. In the second Al site, Al is bonded to four equivalent Pr and eight Al atoms to form a mixture of distorted face, edge, and corner-sharing AlPr4Al8 cuboctahedra. All Al–Al bond lengths are 3.04 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNi5 by Materials Project

PrNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to eighteen Ni atoms. There are six shorter (2.87 Å) and twelve longer (3.18 Å) Pr–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Ni atoms. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Pr and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiPr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.49 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCu5 by Materials Project

PrCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to eighteen Cu atoms. There are six shorter (2.96 Å) and twelve longer (3.29 Å) Pr–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.53 Å. In the second Cu site, Cu is bonded to four equivalent Pr and eight Cu atoms to form a mixture of face, edge, and corner-sharing CuPr4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.57 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrCo5 by Materials Project

PrCo5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are six shorter (2.91 Å) and twelve longer (3.20 Å) Pr–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to three equivalent Pr and six equivalent Co atoms. All Co–Co bond lengths are 2.45 Å. In the second Co site, Co is bonded to four equivalent Pr and eight Co atoms to form a mixture of edge, face, and corner-sharing CoPr4Co8 cuboctahedra. All Co–Co bond lengths are 2.52 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4Se3N2 by Materials Project

Pr4N2Se3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and four Se2- atoms. There are one shorter (2.36 Å) and one longer (2.40 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 3.04–3.07 Å. In the second Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five Se2- atoms. There are one shorter (2.34 Å) and one longer (2.37 Å) Pr–N bond lengths. There are a spread of Pr–Se bond distances ranging from 3.16–3.36 Å. N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with eight SePr6 octahedra, corners with two equivalent NPr4 tetrahedra, edges with five SePr6 octahedra, and an edgeedge with one NPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–81°. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Pr3+ atoms to form distorted SePr6 octahedra that share corners with seven SePr6 octahedra, corners with six equivalent NPr4 tetrahedra, edges with six equivalent SePr6 octahedra, edges with three equivalent NPr4 tetrahedra, and a faceface with one SePr6 octahedra. The corner-sharing octahedra tilt angles range from 19–63°. In the second Se2- site, Se2- is bonded to six Pr3+ atoms to form distorted SePr6 octahedra that share corners with ten equivalent SePr6 octahedra, corners with four equivalent NPr4 tetrahedra, edges with two equivalent SePr6 octahedra, edges with four equivalent NPr4 tetrahedra, and faces with two equivalent SePr6 octahedra. The corner-sharing octahedra tilt angles range from 29–63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Si2O7 by Materials Project

Pr2Si2O7 crystallizes in the tetragonal P4_1 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.92 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.35–2.68 Å. In the third Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.41–2.99 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.43–2.69 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two Si4+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+ and two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNiSnH2 by Materials Project

PrNiSnH2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a distorted hexagonal planar geometry to six H atoms. There are a spread of Pr–H bond distances ranging from 2.60–2.62 Å. Ni is bonded in a linear geometry to three equivalent Sn and two H atoms. All Ni–Sn bond lengths are 2.55 Å. Both Ni–H bond lengths are 1.60 Å. Sn is bonded in a distorted trigonal planar geometry to three equivalent Ni atoms. There are two inequivalent H sites. In the first H site, H is bonded to three equivalent Pr and one Ni atom to form a mixture of distorted edge and corner-sharing HPr3Ni tetrahedra. In the second H site, H is bonded to three equivalent Pr and one Ni atom to form a mixture of distorted edge and corner-sharing HPr3Ni tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2SiTeO4 by Materials Project

Pr2SiTeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 4-coordinate geometry to four equivalent Te2- and four O2- atoms. There are a spread of Pr–Te bond distances ranging from 3.23–3.45 Å. There are a spread of Pr–O bond distances ranging from 2.53–2.56 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to one Te2- and seven O2- atoms. The Pr–Te bond length is 3.35 Å. There are a spread of Pr–O bond distances ranging from 2.40–2.73 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. Te2- is bonded in a 5-coordinate geometry to five Pr3+ and five O2- atoms. There are a spread of Te–O bond distances ranging from 3.53–3.75 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Si4+, and one Te2- atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+, one Si4+, and one Te2- atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+, one Si4+, and three equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Si2ClO8 by Materials Project

Pr3Si2O8Cl crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.46–2.90 Å. The Pr–Cl bond length is 2.90 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to eight O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.57–2.70 Å. The Pr–Cl bond length is 2.93 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pr3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pr3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+ and one Si4+ atom. Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr8Sb2S15 by Materials Project

Pr8Sb2S15 crystallizes in the tetragonal I4_1cd space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.90–3.03 Å. In the second Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.77–3.05 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pr–S bond distances ranging from 2.94–3.32 Å. In the fourth Pr3+ site, Pr3+ is bonded to seven S2- atoms to form a mixture of distorted face, edge, and corner-sharing PrS7 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.76–3.10 Å. Sb3+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.11 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form SPr4 tetrahedra that share corners with four equivalent SPr5Sb octahedra and edges with four SPr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 43°. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Pr3+ atoms. In the third S2- site, S2- is bonded to four Pr3+ and one Sb3+ atom to form distorted SPr4Sb trigonal bipyramids that share a cornercorner with one SPr5Sb octahedra, corners with three equivalent SPr5 trigonal bipyramids, an edgeedge with one SPr5Sb octahedra, an edgeedge with one SPr4 tetrahedra, an edgeedge with one SPr5 trigonal bipyramid, and a faceface with one SPr5Sb octahedra. The corner-sharing octahedral tilt angles are 38°. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the fifth S2- site, S2- is bonded to five Pr3+ and one Sb3+ atom to form distorted SPr5Sb octahedra that share corners with two equivalent SPr5Sb octahedra, corners with two equivalent SPr4 tetrahedra, corners with two SPr4Sb trigonal bipyramids, edges with two SPr4Sb trigonal bipyramids, and faces with two SPr4Sb trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Sb3+ atom. In the seventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Pr3+ and one Sb3+ atom. In the eighth S2- site, S2- is bonded to five Pr3+ atoms to form SPr5 trigonal bipyramids that share a cornercorner with one SPr5Sb octahedra, corners with five SPr4Sb trigonal bipyramids, an edgeedge with one SPr5Sb octahedra, an edgeedge with one SPr4 tetrahedra, an edgeedge with one SPr4Sb trigonal bipyramid, and a faceface with one SPr5Sb octahedra. The corner-sharing octahedral tilt angles are 36°.

36 MATERIALS SCIENCE↗