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 685 records · Page 38
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Pr2Ge5Ru3 by Materials Project

Pr2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are a spread of Pr–Ru bond distances ranging from 3.25–3.51 Å. There are a spread of Pr–Ge bond distances ranging from 3.03–3.47 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent Pr and six Ge atoms. There are four shorter (2.52 Å) and two longer (2.66 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent Pr and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.46–2.53 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Ru atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent Pr, three Ru, and four Ge atoms. There are two shorter (2.70 Å) and two longer (2.95 Å) Ge–Ge bond lengths. In the third Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent Pr, three Ru, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrInCu5 by Materials Project

PrCu5In crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent In atoms. There are a spread of Pr–Cu bond distances ranging from 2.95–3.40 Å. There are a spread of Pr–In bond distances ranging from 3.34–3.42 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Pr, seven Cu, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.54–2.62 Å. Both Cu–In bond lengths are 2.87 Å. In the second Cu site, Cu is bonded to three equivalent Pr, seven Cu, and two equivalent In atoms to form a mixture of edge, corner, and face-sharing CuPr3In2Cu7 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.56 Å. Both Cu–In bond lengths are 2.84 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Pr, four Cu, and three equivalent In atoms. There are one shorter (2.69 Å) and two longer (3.06 Å) Cu–In bond lengths. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Pr, five Cu, and one In atom. The Cu–In bond length is 2.86 Å. In is bonded in a 1-coordinate geometry to four equivalent Pr and ten Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Te7WCl3O23 by Materials Project

Pr5WTe7O23Cl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first 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 2.37–2.78 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 2.40–2.73 Å. In the third Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.70 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–3.01 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.40–2.58 Å. The Pr–Cl bond length is 3.09 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.40–2.58 Å. The Pr–Cl bond length is 3.08 Å. W6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.78–1.88 Å. There are seven inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.88 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.28 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.88 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.28 Å. In the third Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. The Te–Cl bond length is 3.44 Å. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.18 Å. There are one shorter (3.25 Å) and one longer (3.35 Å) Te–Cl bond lengths. In the fifth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.16 Å. The Te–Cl bond length is 3.22 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.98 Å. There are one shorter (3.25 Å) and one longer (3.41 Å) Te–Cl bond lengths. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There is two shorter (1.90 Å) and one longer (1.97 Å) Te–O bond length. There are one shorter (3.22 Å) and one longer (3.40 Å) Te–Cl bond lengths. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.24 Å. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.24 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Te4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pr3+, one Te4+, and two Cl1- atoms. There are one shorter (3.51 Å) and one longer (3.53 Å) O–Cl bond lengths. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Pr3+, one Te4+, and two Cl1- atoms. There are one shorter (3.49 Å) and one longer (3.53 Å) O–Cl bond lengths. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Te4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and two Te4+ atoms. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one W6+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.44 Å. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one W6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one W6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Te4+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.30 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 10-coordinate geometry to five Te4+ and five O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Te4+ atoms. In the third Cl1- site, Cl1- is bonded in a 6-coordinate geometry to two equivalent Pr3+, two equivalent Te4+, and six O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pr3+, two equivalent Te4+, and six O2- atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Al3Os)4 by Materials Project

Pr3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to four equivalent Os and eleven Al atoms. All Pr–Os bond lengths are 3.41 Å. There are a spread of Pr–Al bond distances ranging from 2.98–3.25 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.43 Å) and six longer (2.62 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Pr and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.58–2.71 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Pr and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Pr and two equivalent Os atoms. In the fourth Al site, Al is bonded to three equivalent Pr and two equivalent Os atoms to form distorted corner-sharing AlPr3Os2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Sn3 by Materials Project

Pr5Sn3 crystallizes in the hexagonal P6_3/mcm 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 six equivalent Sn atoms. All Pr–Sn bond lengths are 3.37 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to five equivalent Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.22–3.68 Å. Sn is bonded in a 9-coordinate geometry to nine Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Pb3 by Materials Project

Pr5Pb3 crystallizes in the hexagonal P6_3/mcm 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 six equivalent Pb atoms. All Pr–Pb bond lengths are 3.45 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to five equivalent Pb atoms. There are a spread of Pr–Pb bond distances ranging from 3.32–3.84 Å. Pb is bonded in a 9-coordinate geometry to nine Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSbPd by Materials Project

PrPdSb crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to one Pr, six equivalent Pd, and six equivalent Sb atoms. The Pr–Pr bond length is 3.21 Å. There are three shorter (3.15 Å) and three longer (3.48 Å) Pr–Pd bond lengths. There are three shorter (3.32 Å) and three longer (3.63 Å) Pr–Sb bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Pr, three equivalent Pd, and one Sb atom. All Pd–Pd bond lengths are 2.97 Å. The Pd–Sb bond length is 2.91 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Pr, one Pd, and three equivalent Sb atoms. All Sb–Sb bond lengths are 2.94 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Al by Materials Project

AlPr2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 5-coordinate geometry to five equivalent Al atoms. There are a spread of Pr–Al bond distances ranging from 3.19–3.54 Å. In the second Pr site, Pr is bonded in a 3-coordinate geometry to five equivalent Al atoms. There are a spread of Pr–Al bond distances ranging from 3.25–3.76 Å. Al is bonded in a 10-coordinate geometry to ten Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2GeRh3 by Materials Project

Pr2Rh3Ge crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pr is bonded in a 9-coordinate geometry to four equivalent Pr, nine equivalent Rh, and three equivalent Ge atoms. There are one shorter (3.13 Å) and three longer (3.43 Å) Pr–Pr bond lengths. There are three shorter (3.00 Å) and six longer (3.25 Å) Pr–Rh bond lengths. All Pr–Ge bond lengths are 3.33 Å. Rh is bonded to six equivalent Pr, four equivalent Rh, and two equivalent Ge atoms to form distorted RhPr6Ge2Rh4 cuboctahedra that share corners with four equivalent GePr6Rh6 cuboctahedra, corners with fourteen equivalent RhPr6Ge2Rh4 cuboctahedra, edges with six equivalent RhPr6Ge2Rh4 cuboctahedra, faces with six equivalent GePr6Rh6 cuboctahedra, and faces with twelve equivalent RhPr6Ge2Rh4 cuboctahedra. All Rh–Rh bond lengths are 2.85 Å. Both Rh–Ge bond lengths are 2.62 Å. Ge is bonded to six equivalent Pr and six equivalent Rh atoms to form distorted GePr6Rh6 cuboctahedra that share corners with six equivalent GePr6Rh6 cuboctahedra, corners with twelve equivalent RhPr6Ge2Rh4 cuboctahedra, edges with six equivalent GePr6Rh6 cuboctahedra, and faces with eighteen equivalent RhPr6Ge2Rh4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Sb by Materials Project

Pr2Sb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to four equivalent Sb atoms. All Pr–Sb bond lengths are 3.39 Å. In the second Pr site, Pr is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing PrSb5 trigonal bipyramids. There are one shorter (3.27 Å) and four longer (3.35 Å) Pr–Sb bond lengths. Sb is bonded in a 9-coordinate geometry to nine Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2PrN5O17 by Materials Project

K2PrN5O17 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.75–3.32 Å. Pr is bonded in a distorted cuboctahedral geometry to twelve O atoms. There are a spread of Pr–O bond distances ranging from 2.60–2.80 Å. There are three inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.25 Å) and two longer (1.27 Å) N–O bond length. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.24 Å) and two longer (1.28 Å) N–O bond length. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.30 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Pr and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, one Pr, and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one K, one Pr, and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one Pr and one N atom. In the sixth O site, O is bonded in a single-bond geometry to two equivalent K and one N atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K, one Pr, and one N atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two equivalent K and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one Pr atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3Ru by Materials Project

Pr3Ru is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Pr3Ru sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to two equivalent Ru atoms. There are one shorter (2.92 Å) and one longer (2.98 Å) Pr–Ru bond lengths. In the second Pr site, Pr is bonded in a bent 150 degrees geometry to two equivalent Ru atoms. There are one shorter (2.87 Å) and one longer (2.90 Å) Pr–Ru bond lengths. Ru is bonded in a 6-coordinate geometry to six Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Mn17C2 by Materials Project

Pr2Mn17C2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Pr is bonded in a distorted bent 120 degrees geometry to eight Mn and two equivalent C atoms. There are a spread of Pr–Mn bond distances ranging from 3.00–3.42 Å. Both Pr–C bond lengths are 2.57 Å. There are seven inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Pr and ten Mn atoms to form distorted MnPr2Mn10 cuboctahedra that share corners with four MnPr2Mn10 cuboctahedra, corners with four equivalent CPr2Mn4 octahedra, edges with three MnPr2Mn10 cuboctahedra, edges with two equivalent CPr2Mn4 octahedra, and faces with three MnPr2Mn10 cuboctahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Mn–Mn bond distances ranging from 2.40–2.75 Å. In the second Mn site, Mn is bonded in a single-bond geometry to six Mn and one C atom. There are a spread of Mn–Mn bond distances ranging from 2.42–2.71 Å. The Mn–C bond length is 1.90 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to ten Mn atoms. There are four shorter (2.43 Å) and two longer (2.65 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded to two equivalent Pr and ten Mn atoms to form distorted MnPr2Mn10 cuboctahedra that share corners with four MnPr2Mn10 cuboctahedra, corners with two equivalent CPr2Mn4 octahedra, edges with two equivalent MnPr2Mn10 cuboctahedra, faces with four MnPr2Mn10 cuboctahedra, and faces with two equivalent CPr2Mn4 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–Mn bond distances ranging from 2.42–2.67 Å. In the fifth Mn site, Mn is bonded in a single-bond geometry to five Mn and one C atom. There are one shorter (2.58 Å) and one longer (2.71 Å) Mn–Mn bond lengths. The Mn–C bond length is 1.91 Å. In the sixth Mn site, Mn is bonded in a 12-coordinate geometry to three equivalent Pr and nine Mn atoms. The Mn–Mn bond length is 2.61 Å. In the seventh Mn site, Mn is bonded in a 1-coordinate geometry to one Pr and thirteen Mn atoms. The Mn–Mn bond length is 2.33 Å. C is bonded to two equivalent Pr and four Mn atoms to form CPr2Mn4 octahedra that share corners with six MnPr2Mn10 cuboctahedra, corners with two equivalent CPr2Mn4 octahedra, edges with two equivalent MnPr2Mn10 cuboctahedra, and faces with two equivalent MnPr2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 64°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(Co2Sn)4 by Materials Project

Pr3Co8Sn4 is Hexagonal Laves-derived structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Pr–Co bond distances ranging from 3.17–3.62 Å. There are a spread of Pr–Sn bond distances ranging from 3.23–3.30 Å. There are four inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to six equivalent Pr and four Sn atoms. There are three shorter (2.58 Å) and one longer (2.68 Å) Co–Sn bond lengths. In the second Co site, Co is bonded to two equivalent Pr, seven Co, and three equivalent Sn atoms to form CoPr2Co7Sn3 cuboctahedra that share corners with four equivalent CoPr2Co7Sn3 cuboctahedra, corners with five equivalent SnPr4Co8 cuboctahedra, faces with six equivalent SnPr4Co8 cuboctahedra, and faces with eight CoPr2Co7Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.39–2.57 Å. All Co–Sn bond lengths are 2.70 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to four equivalent Pr, four Co, and four Sn atoms. The Co–Co bond length is 2.45 Å. There are a spread of Co–Sn bond distances ranging from 2.72–2.87 Å. In the fourth Co site, Co is bonded to nine Co and three equivalent Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three equivalent SnPr4Co8 cuboctahedra, faces with six equivalent SnPr4Co8 cuboctahedra, and faces with eight CoPr2Co7Sn3 cuboctahedra. All Co–Sn bond lengths are 2.71 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six equivalent Pr and four Co atoms. In the second Sn site, Sn is bonded to four equivalent Pr and eight Co atoms to form distorted SnPr4Co8 cuboctahedra that share corners with four equivalent SnPr4Co8 cuboctahedra, corners with six CoPr2Co7Sn3 cuboctahedra, faces with eight CoPr2Co7Sn3 cuboctahedra, and faces with eight equivalent SnPr4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Ge5Ir3 by Materials Project

Pr2Ir3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Pr is bonded in a 1-coordinate geometry to seven Ir and ten Ge atoms. There are a spread of Pr–Ir bond distances ranging from 3.19–3.59 Å. There are a spread of Pr–Ge bond distances ranging from 3.04–3.39 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent Pr and six Ge atoms. There are four shorter (2.56 Å) and two longer (2.70 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 10-coordinate geometry to five equivalent Pr and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.44–2.55 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Ir atoms. In the second Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Pr, three Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Pr, three Ir, and two equivalent Ge atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr7(S2Cl3)3 by Materials Project

Pr7(S2Cl3)3 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to four S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing PrS4Cl3 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.80–2.93 Å. There are a spread of Pr–Cl bond distances ranging from 2.80–3.06 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to two equivalent S2- and five Cl1- atoms. There are one shorter (2.77 Å) and one longer (2.79 Å) Pr–S bond lengths. There are a spread of Pr–Cl bond distances ranging from 2.86–3.04 Å. In the third Pr3+ site, Pr3+ is bonded to four S2- and three Cl1- atoms to form a mixture of distorted edge and corner-sharing PrS4Cl3 pentagonal bipyramids. There are a spread of Pr–S bond distances ranging from 2.77–2.93 Å. There are a spread of Pr–Cl bond distances ranging from 2.90–3.00 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to four equivalent S2- and four equivalent Cl1- atoms. There are two shorter (2.85 Å) and two longer (2.95 Å) Pr–S bond lengths. There are two shorter (2.93 Å) and two longer (3.23 Å) Pr–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the second S2- site, S2- is bonded to four Pr3+ atoms to form a mixture of distorted edge and corner-sharing SPr4 tetrahedra. In the third S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 tetrahedra that share corners with two equivalent SPr4 tetrahedra, corners with two equivalent ClPr4 tetrahedra, an edgeedge with one ClPr4 tetrahedra, and edges with three SPr4 tetrahedra. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Pr3+ atoms to form distorted ClPr4 tetrahedra that share corners with four equivalent SPr4 tetrahedra, edges with two equivalent SPr4 tetrahedra, and edges with two equivalent ClPr4 tetrahedra. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to two equivalent Pr3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Pr3+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Pr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Bi3 by Materials Project

Pr5Bi3 crystallizes in the hexagonal P6_3/mcm 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 six equivalent Bi atoms. All Pr–Bi bond lengths are 3.41 Å. In the second Pr site, Pr is bonded in a 5-coordinate geometry to five equivalent Bi atoms. There are a spread of Pr–Bi bond distances ranging from 3.26–3.57 Å. Bi is bonded in a 9-coordinate geometry to nine Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr5Te7MoCl3O23 by Materials Project

Pr5MoTe7O23Cl3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first 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 2.38–2.75 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 2.40–2.71 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.40–2.59 Å. The Pr–Cl bond length is 3.07 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to seven O2- and one Cl1- atom. There are a spread of Pr–O bond distances ranging from 2.40–2.59 Å. The Pr–Cl bond length is 3.06 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–3.00 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.98 Å. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.86 Å. There are seven inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.29 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Te–O bond length. The Te–Cl bond length is 3.29 Å. In the third Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.18 Å. There are one shorter (3.25 Å) and one longer (3.37 Å) Te–Cl bond lengths. In the fourth Te4+ site, Te4+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.89–2.17 Å. The Te–Cl bond length is 3.22 Å. In the fifth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Te–O bond distances ranging from 1.90–1.93 Å. The Te–Cl bond length is 3.45 Å. In the sixth Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.98 Å. There are one shorter (3.24 Å) and one longer (3.40 Å) Te–Cl bond lengths. In the seventh Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- and two Cl1- atoms. There is two shorter (1.90 Å) and one longer (1.97 Å) Te–O bond length. There are one shorter (3.22 Å) and one longer (3.39 Å) Te–Cl bond lengths. There are twenty-three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.22 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.22 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pr3+, one Mo6+, and one Cl1- atom. The O–Cl bond length is 3.04 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pr3+, one Te4+, and two Cl1- atoms. There are one shorter (3.48 Å) and one longer (3.53 Å) O–Cl bond lengths. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Pr3+, one Te4+, and two Cl1- atoms. There are one shorter (3.47 Å) and one longer (3.53 Å) O–Cl bond lengths. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.29 Å. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Te4+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.42 Å. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.40 Å. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and one Te4+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Te4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Pr3+ and two Te4+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Te4+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pr3+ and one Te4+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Te4+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Pr3+ and one Te4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+, one Te4+, and one Cl1- atom. The O–Cl bond length is 3.43 Å. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pr3+ and one Te4+ atom. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 10-coordinate geometry to five Te4+ and five O2- atoms. In the second Cl1- site, Cl1- is bonded in a distorted square co-planar geometry to four Te4+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pr3+, two equivalent Te4+, and six O2- atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Pr3+, two equivalent Te4+, and six O2- atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Te4+ and two equivalent O2- atoms.

36 MATERIALS SCIENCE↗