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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↗
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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↗
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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↗
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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↗
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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↗
DOE OSTI2020

Materials Data on Pr12Si5Se28 by Materials Project

Pr12Si5Se28 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are eight inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.89–3.26 Å. In the second Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.95–3.22 Å. In the third Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.95–3.25 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.48 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.90–3.47 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.41 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.91–3.55 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.97–3.18 Å. There are ten inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.50 Å) and three longer (2.62 Å) Si–Se bond lengths. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. All Si–Se bond lengths are 2.29 Å. In the third Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.31 Å) Si–Se bond lengths. In the fourth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.23 Å) and three longer (2.34 Å) Si–Se bond lengths. In the fifth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.24 Å) and three longer (2.31 Å) Si–Se bond lengths. In the sixth Si4+ site, Si4+ is bonded in an octahedral geometry to six Se2- atoms. There are three shorter (2.46 Å) and three longer (2.73 Å) Si–Se bond lengths. In the seventh Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.25 Å) and three longer (2.31 Å) Si–Se bond lengths. In the eighth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are three shorter (2.29 Å) and one longer (2.30 Å) Si–Se bond lengths. In the ninth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.23 Å) and three longer (2.32 Å) Si–Se bond lengths. In the tenth Si4+ site, Si4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.28 Å) and three longer (2.30 Å) Si–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the second Se2- site, Se2- is bonded to three Pr3+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing SePr3Si trigonal pyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the fourth Se2- site, Se2- is bonded to four Pr3+ atoms to form distorted SePr4 trigonal pyramids that share corners with two SePr3Si tetrahedra and corners with two equivalent SePr4 trigonal pyramids. In the fifth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the sixth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the ninth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the tenth Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the eleventh Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the twelfth Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form distorted corner-sharing SePr3Si tetrahedra. In the thirteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Pr3+ atoms. In the fourteenth Se2- site, Se2- is bonded in a distorted square co-planar geometry to four Pr3+ atoms. In the fifteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the sixteenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Pr3+ and one Si4+ atom. In the seventeenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the eighteenth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Pr3+ and one Si4+ atom. In the nineteenth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the twentieth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Si4+ atom. In the twenty-first Se2- site, Se2- is bonded to three equivalent Pr3+ and one Si4+ atom to form corner-sharing SePr3Si tetrahedra. In the twenty-second Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom. In the twenty-third Se2- site, Se2- is bonded in a distorted single-bond geometry to three equivalent Pr3+ and one Si4+ atom. In the twenty-fourth Se2- site, Se2- is bonded in a distorted tetrahedral geometry to three equivalent Pr3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Optimization of edge bead removal (EBR) process to enhance defect reduction in optical lithography

Defect reduction remains a critical objective in the integrated circuit manufacturing process, particularly within the highly re-entrant lithography modules where minimizing defects is crucial. Defects at the wafer edge can contaminate lithography modules and downstream processing equipment, leading to redistribution onto the wafer surface and adversely affecting overall device yield. A persistent challenge in the resist coating process is the formation of resist edge beads, driven by the strong Van der Waals attraction of excess photoresist (PR) to itself and the underlying substrate. The edge bead removal (EBR) process is a standard cleaning step designed to eliminate these edge beads and prevent potential contamination. Here, in this study, we identify the sources of EBR induced defects and additional EBR process encroachment toward edge patterning during the EBR cleaning process. This study provides a comprehensive study aimed at optimizing the EBR cleaning process to effectively eliminate EBR-induced defects, thereby enhancing overall device yield. Specifically, we identify three primary defects induced by the EBR cleaning process: rainbow-type, finger-shaped, and teardrop-type defects. Our experimental study reveals that in addition to EBR rinse time, PR cast time is crucial parameters contributing to the formation of these defects. By properly optimizing the PR cast time and EBR rinse time, we were able to remove nearly 100 % of dense clusters of defects that were easily visible even at low magnification optical microscopy throughout the wafer edge. We observed that shorter PR casting times shows edge defects caused by inefficient EBR process because of insufficient time for PR to fully settle causing superfluous PR to continue flowing toward wafer edge during EBR clearing step, leading to partial removal of PR at the wafer edge and the formation of rainbow defects. Proper optimization of both PR casting time and EBR chemistries dispense time is essential to resolve these defects, ensuring efficient EBR cleaning process and improved overall device yield.

42 ENGINEERING↗