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DOE OSTI2020

Materials Data on Pr2Fe14B by Materials Project

Pr2Fe14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to sixteen Fe and two equivalent B atoms. There are a spread of Pr–Fe bond distances ranging from 3.05–3.29 Å. Both Pr–B bond lengths are 3.25 Å. In the second Pr site, Pr is bonded in a 1-coordinate geometry to sixteen Fe and one B atom. There are a spread of Pr–Fe bond distances ranging from 3.07–3.38 Å. The Pr–B bond length is 2.91 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to two Pr and twelve Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.63–2.77 Å. In the second Fe site, Fe is bonded to two Pr and ten Fe atoms to form a mixture of distorted face, edge, and corner-sharing FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.39–2.54 Å. In the third Fe site, Fe is bonded to three Pr and nine Fe atoms to form distorted FePr3Fe9 cuboctahedra that share corners with fourteen FePr2Fe10 cuboctahedra, edges with three FePr3Fe9 cuboctahedra, and faces with twelve FePr2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.44–2.57 Å. In the fourth Fe site, Fe is bonded to four Pr and eight Fe atoms to form a mixture of face and corner-sharing FePr4Fe8 cuboctahedra. All Fe–Fe bond lengths are 2.58 Å. In the fifth Fe site, Fe is bonded in a distorted L-shaped geometry to two equivalent Pr, four Fe, and two equivalent B atoms. Both Fe–B bond lengths are 2.07 Å. In the sixth Fe site, Fe is bonded in a distorted single-bond geometry to two Pr, seven Fe, and one B atom. The Fe–B bond length is 2.11 Å. B is bonded in a 6-coordinate geometry to three Pr and six Fe atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr5In11Ni6 by Materials Project

Pr5Ni6In11 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 1-coordinate geometry to three Ni and ten In atoms. There are one shorter (2.84 Å) and two longer (3.16 Å) Pr–Ni bond lengths. There are a spread of Pr–In bond distances ranging from 3.21–3.49 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight equivalent Ni and ten In atoms. All Pr–Ni bond lengths are 3.18 Å. There are a spread of Pr–In bond distances ranging from 3.28–3.58 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to four equivalent Pr, one Ni, and five In atoms. The Ni–Ni bond length is 2.72 Å. There are a spread of Ni–In bond distances ranging from 2.57–2.68 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to three Pr, one Ni, and five In atoms. The Ni–Ni bond length is 2.35 Å. There are a spread of Ni–In bond distances ranging from 2.60–2.79 Å. There are five inequivalent In sites. In the first In site, In is bonded in a distorted water-like geometry to four Pr, two equivalent Ni, and six In atoms. There are two shorter (3.01 Å) and four longer (3.13 Å) In–In bond lengths. In the second In site, In is bonded to five Pr, five Ni, and two equivalent In atoms to form a mixture of distorted corner and face-sharing InPr5In2Ni5 cuboctahedra. Both In–In bond lengths are 2.96 Å. In the third In site, In is bonded in a 12-coordinate geometry to five Pr, two equivalent Ni, and five In atoms. There are one shorter (3.10 Å) and one longer (3.22 Å) In–In bond lengths. In the fourth In site, In is bonded in a 12-coordinate geometry to four equivalent Pr, two equivalent Ni, and six In atoms. Both In–In bond lengths are 3.18 Å. In the fifth In site, In is bonded in a 12-coordinate geometry to four equivalent Pr, four equivalent Ni, and four equivalent In atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ba4Pr7Si12BN27 by Materials Project

Ba4Pr7BSi12N27 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Ba–N bond distances ranging from 2.93–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve N3- atoms. There are six shorter (3.20 Å) and six longer (3.22 Å) Ba–N bond lengths. There are three inequivalent Pr+3.14+ sites. In the first Pr+3.14+ site, Pr+3.14+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Pr–N bond distances ranging from 2.47–2.78 Å. In the second Pr+3.14+ site, Pr+3.14+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Pr–N bond distances ranging from 2.37–2.96 Å. In the third Pr+3.14+ site, Pr+3.14+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Pr–N bond lengths are 2.45 Å. B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 1.47 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.76 Å. In the second Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. In the third Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.79 Å. In the fourth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. There are seven inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to three Pr+3.14+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a distorted linear geometry to two equivalent Ba2+, two Pr+3.14+, and two Si4+ atoms. In the third N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Ba2+ and two equivalent Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted bent 150 degrees geometry to two equivalent Pr+3.14+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to two Ba2+, two Pr+3.14+, and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Pr+3.14+, and two equivalent Si4+ atoms. In the seventh N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to three Pr+3.14+ and one B3+ atom.

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Materials Data on Pr5Zr3(Ni4As3)4 by Materials Project

Pr5Zr3(Ni4As3)4 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to ten Ni and six As atoms. There are a spread of Pr–Ni bond distances ranging from 3.10–3.33 Å. There are two shorter (3.02 Å) and four longer (3.09 Å) Pr–As bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to nine Ni and six equivalent As atoms. There are three shorter (3.25 Å) and six longer (3.28 Å) Pr–Ni bond lengths. All Pr–As bond lengths are 3.06 Å. Zr is bonded in a 1-coordinate geometry to eight Ni and five As atoms. There are a spread of Zr–Ni bond distances ranging from 2.81–3.03 Å. There are one shorter (2.64 Å) and four longer (2.81 Å) Zr–As bond lengths. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Pr, two equivalent Zr, and four As atoms. All Ni–As bond lengths are 2.37 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to three Pr, one Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.39–2.43 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to three Pr, two equivalent Zr, and four As atoms. There are a spread of Ni–As bond distances ranging from 2.44–2.54 Å. In the fourth Ni site, Ni is bonded in a distorted trigonal planar geometry to six equivalent Pr and three equivalent As atoms. All Ni–As bond lengths are 2.34 Å. There are three inequivalent As sites. In the first As site, As is bonded in a 9-coordinate geometry to two equivalent Pr, one Zr, and six Ni atoms. In the second As site, As is bonded in a 9-coordinate geometry to four equivalent Pr and five Ni atoms. In the third As site, As is bonded in a 9-coordinate geometry to two equivalent Pr, two equivalent Zr, and five Ni atoms.

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Materials Data on Pr2Mn12Co5 by Materials Project

Pr2Mn12Co5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to eighteen Mn atoms. There are a spread of Pr–Mn bond distances ranging from 3.12–3.45 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to twelve Mn and eight Co atoms. There are a spread of Pr–Mn bond distances ranging from 2.97–3.24 Å. There are two shorter (2.84 Å) and six longer (3.21 Å) Pr–Co bond lengths. There are five inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to two Pr, six Mn, and four Co atoms. There are a spread of Mn–Mn bond distances ranging from 2.28–2.64 Å. There are two shorter (2.39 Å) and two longer (2.63 Å) Mn–Co bond lengths. In the second Mn site, Mn is bonded in a 12-coordinate geometry to two Pr, six Mn, and four Co atoms. There are a spread of Mn–Mn bond distances ranging from 2.28–2.64 Å. There are two shorter (2.39 Å) and two longer (2.63 Å) Mn–Co bond lengths. In the third Mn site, Mn is bonded in a 12-coordinate geometry to two Pr, six Mn, and four Co atoms. There are two shorter (2.57 Å) and two longer (2.65 Å) Mn–Mn bond lengths. There are two shorter (2.39 Å) and two longer (2.63 Å) Mn–Co bond lengths. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to three Pr, six Mn, and three Co atoms. There are one shorter (2.65 Å) and one longer (2.66 Å) Mn–Mn bond lengths. There are two shorter (2.48 Å) and one longer (2.66 Å) Mn–Co bond lengths. In the fifth Mn site, Mn is bonded in a 12-coordinate geometry to three Pr, six Mn, and three Co atoms. There are two shorter (2.48 Å) and one longer (2.65 Å) Mn–Co bond lengths. There are three inequivalent Co sites. In the first Co site, Co is bonded in a 11-coordinate geometry to one Pr, nine Mn, and four Co atoms. There are one shorter (2.34 Å) and three longer (2.64 Å) Co–Co bond lengths. In the second Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, eight Mn, and two equivalent Co atoms. In the third Co site, Co is bonded in a 12-coordinate geometry to two equivalent Pr, eight Mn, and two equivalent Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr3NiGe2 by Materials Project

Pr3NiGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Ge atoms. The Pr–Ni bond length is 2.96 Å. There are a spread of Pr–Ge bond distances ranging from 3.11–3.35 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Ge atoms. Both Pr–Ni bond lengths are 2.93 Å. There are a spread of Pr–Ge bond distances ranging from 3.09–3.78 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to three equivalent Ni and five Ge atoms. There are one shorter (3.07 Å) and two longer (3.12 Å) Pr–Ni bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.08–3.19 Å. Ni is bonded in a 9-coordinate geometry to six Pr and three Ge atoms. There are one shorter (2.56 Å) and two longer (2.57 Å) Ni–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Pr and one Ni atom.

36 MATERIALS SCIENCE↗
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Materials Data on Sr2CaPr3(CuO3)4 by Materials Project

Sr2CaPr3(CuO3)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.76 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.54 Å) and four longer (2.59 Å) Sr–O bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.58 Å) Ca–O bond lengths. There are three inequivalent Pr+3.33+ sites. In the first Pr+3.33+ site, Pr+3.33+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.77 Å. In the second Pr+3.33+ site, Pr+3.33+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.29–2.76 Å. In the third Pr+3.33+ site, Pr+3.33+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.32–2.76 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.29 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.31 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.90 Å) and one longer (2.37 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.93 Å) and one longer (2.12 Å) Cu–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sr2+, one Ca2+, one Pr+3.33+, and two Cu2+ atoms to form distorted OSr2CaPrCu2 octahedra that share corners with eleven OSr2CaPrCu2 octahedra, edges with three OSrCaPr2Cu2 octahedra, and faces with five OSr2Pr3Cu octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the second O2- site, O2- is bonded to one Sr2+, one Ca2+, two Pr+3.33+, and two Cu2+ atoms to form distorted OSrCaPr2Cu2 octahedra that share corners with eleven OSr2CaPrCu2 octahedra, edges with three OSrCaPr2Cu2 octahedra, and faces with five OSrCaPr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Pr+3.33+, and one Cu2+ atom to form distorted OSr2Pr3Cu octahedra that share corners with sixteen OSrCaPr2Cu2 octahedra, edges with two equivalent OSrPr4Cu octahedra, and faces with four equivalent OSr2CaPrCu2 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Pr+3.33+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Pr+3.33+ and one Cu2+ atom. In the sixth O2- site, O2- is bonded to one Sr2+, four Pr+3.33+, and one Cu2+ atom to form distorted OSrPr4Cu octahedra that share corners with sixteen OSrCaPr2Cu2 octahedra, edges with two equivalent OSr2Pr3Cu octahedra, and faces with four equivalent OSrCaPr2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 15–53°.

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Materials Data on Pr2Co14B by Materials Project

Pr2Co14B crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to sixteen Co and two equivalent B atoms. There are a spread of Pr–Co bond distances ranging from 2.98–3.26 Å. Both Pr–B bond lengths are 3.13 Å. In the second Pr site, Pr is bonded in a 11-coordinate geometry to sixteen Co and one B atom. There are a spread of Pr–Co bond distances ranging from 2.98–3.32 Å. The Pr–B bond length is 2.85 Å. There are six inequivalent Co sites. In the first Co site, Co is bonded in a distorted q6 geometry to two Pr and ten Co atoms. There are a spread of Co–Co bond distances ranging from 2.35–2.59 Å. In the second Co site, Co is bonded to four Pr and eight Co atoms to form CoPr4Co8 cuboctahedra that share corners with twelve CoPr4Co8 cuboctahedra and faces with four equivalent CoPr3Co9 cuboctahedra. All Co–Co bond lengths are 2.53 Å. In the third Co site, Co is bonded in a distorted L-shaped geometry to two equivalent Pr, four Co, and two equivalent B atoms. There are two shorter (2.42 Å) and two longer (2.71 Å) Co–Co bond lengths. Both Co–B bond lengths are 2.03 Å. In the fourth Co site, Co is bonded in a 2-coordinate geometry to two Pr and twelve Co atoms. There are a spread of Co–Co bond distances ranging from 2.59–2.72 Å. In the fifth Co site, Co is bonded in a distorted single-bond geometry to two Pr, seven Co, and one B atom. The Co–Co bond length is 2.51 Å. The Co–B bond length is 2.06 Å. In the sixth Co site, Co is bonded to three Pr and nine Co atoms to form distorted CoPr3Co9 cuboctahedra that share corners with eight CoPr4Co8 cuboctahedra, an edgeedge with one CoPr3Co9 cuboctahedra, and faces with four CoPr4Co8 cuboctahedra. The Co–Co bond length is 2.42 Å. B is bonded in a 6-coordinate geometry to three Pr and six Co atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr3CoGe2 by Materials Project

Pr3CoGe2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to three equivalent Co and five Ge atoms. There are two shorter (3.08 Å) and one longer (3.19 Å) Pr–Co bond lengths. There are a spread of Pr–Ge bond distances ranging from 3.00–3.17 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Co and five Ge atoms. The Pr–Co bond length is 2.93 Å. There are a spread of Pr–Ge bond distances ranging from 3.08–3.32 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Co and five Ge atoms. Both Pr–Co bond lengths are 2.88 Å. There are a spread of Pr–Ge bond distances ranging from 3.07–3.72 Å. Co is bonded in a 9-coordinate geometry to six Pr and three Ge atoms. There are one shorter (2.54 Å) and two longer (2.57 Å) Co–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to seven Pr and two equivalent Co atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to eight Pr and one Co atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ba4Pr3BiO12 by Materials Project

Ba4Pr3BiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.21 Å. There are three inequivalent Pr+3.67+ sites. In the first Pr+3.67+ site, Pr+3.67+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent PrO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There are a spread of Pr–O bond distances ranging from 2.29–2.41 Å. In the second Pr+3.67+ site, Pr+3.67+ is bonded to six O2- atoms to form PrO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent PrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–31°. There are four shorter (2.32 Å) and two longer (2.45 Å) Pr–O bond lengths. In the third Pr+3.67+ site, Pr+3.67+ is bonded to six O2- atoms to form corner-sharing PrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–31°. All Pr–O bond lengths are 2.34 Å. Bi5+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with six PrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There are two shorter (2.17 Å) and four longer (2.18 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, one Pr+3.67+, and one Bi5+ atom. In the second O2- site, O2- is bonded to two Ba2+ and two Pr+3.67+ atoms to form distorted corner-sharing OBa2Pr2 tetrahedra. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr+3.67+, and one Bi5+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pr+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+ and two Pr+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Ba2+, one Pr+3.67+, and one Bi5+ atom.

36 MATERIALS SCIENCE↗
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Materials Data on Pr5P12Ru19 by Materials Project

Pr5Ru19P12 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to ten Ru and six P atoms. There are a spread of Pr–Ru bond distances ranging from 3.08–3.38 Å. There are four shorter (3.10 Å) and two longer (3.15 Å) Pr–P bond lengths. In the second Pr site, Pr is bonded in a 6-coordinate geometry to nine Ru and six equivalent P atoms. There are three shorter (3.16 Å) and six longer (3.18 Å) Pr–Ru bond lengths. All Pr–P bond lengths are 3.03 Å. There are five inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent P atoms. All Ru–P bond lengths are 2.38 Å. In the second Ru site, Ru is bonded in a distorted single-bond geometry to six Ru and five P atoms. There are two shorter (2.86 Å) and four longer (2.91 Å) Ru–Ru bond lengths. There are one shorter (2.27 Å) and four longer (2.83 Å) Ru–P bond lengths. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Pr, four equivalent Ru, and four P atoms. All Ru–Ru bond lengths are 2.85 Å. There are two shorter (2.30 Å) and two longer (2.36 Å) Ru–P bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to three Pr, five Ru, and four P atoms. Both Ru–Ru bond lengths are 2.85 Å. There are a spread of Ru–P bond distances ranging from 2.38–2.44 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to three Pr, five Ru, and four P atoms. The Ru–Ru bond length is 2.73 Å. There are a spread of Ru–P bond distances ranging from 2.34–2.52 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four equivalent Pr and five Ru atoms. In the second P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ru atoms. In the third P site, P is bonded in a 9-coordinate geometry to two equivalent Pr and seven Ru atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Pr2CuSi3Rh2 by Materials Project

Pr2Rh2CuSi3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to four Rh and ten Si atoms. There are two shorter (3.17 Å) and two longer (3.21 Å) Pr–Rh bond lengths. There are a spread of Pr–Si bond distances ranging from 3.17–3.24 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to four Rh, four equivalent Cu, and six Si atoms. There are two shorter (3.29 Å) and two longer (3.34 Å) Pr–Rh bond lengths. All Pr–Cu bond lengths are 3.14 Å. There are four shorter (3.20 Å) and two longer (3.24 Å) Pr–Si bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to four Pr, two equivalent Cu, and two equivalent Si atoms. Both Rh–Cu bond lengths are 2.60 Å. Both Rh–Si bond lengths are 2.32 Å. In the second Rh site, Rh is bonded in a 4-coordinate geometry to four Pr, two equivalent Cu, and two equivalent Si atoms. Both Rh–Cu bond lengths are 2.56 Å. Both Rh–Si bond lengths are 2.37 Å. Cu is bonded in a 9-coordinate geometry to four equivalent Pr, four Rh, and one Si atom. The Cu–Si bond length is 2.28 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 4-coordinate geometry to four equivalent Pr, four Rh, and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Pr, one Cu, and two equivalent Si atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Pr and three Si atoms.

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DOE OSTI2020

Materials Data on Pr4Ho2Mn23 by Materials Project

Ho2Pr4Mn23 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Ho–Mn bond distances ranging from 2.89–3.11 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 2.99–3.13 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Pr–Mn bond distances ranging from 2.98–3.15 Å. There are ten inequivalent Mn sites. In the first Mn site, Mn is bonded to two equivalent Ho, two equivalent Pr, and eight Mn atoms to form MnPr2Ho2Mn8 cuboctahedra that share corners with twelve MnPr2HoMn9 cuboctahedra and faces with fourteen MnPr3Mn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.40–2.64 Å. In the second Mn site, Mn is bonded in a distorted q6 geometry to two equivalent Ho, one Pr, and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.38–2.63 Å. In the third Mn site, Mn is bonded to three Pr and nine Mn atoms to form MnPr3Mn9 cuboctahedra that share corners with eight MnPr2HoMn9 cuboctahedra and faces with eleven MnPr2Ho2Mn8 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.43–2.63 Å. In the fourth Mn site, Mn is bonded to one Ho, two Pr, and nine Mn atoms to form a mixture of distorted corner and face-sharing MnPr2HoMn9 cuboctahedra. There are a spread of Mn–Mn bond distances ranging from 2.44–2.61 Å. In the fifth Mn site, Mn is bonded in a body-centered cubic geometry to eight Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.56–2.60 Å. In the sixth Mn site, Mn is bonded in a 10-coordinate geometry to two equivalent Ho, one Pr, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.58–2.99 Å. In the seventh Mn site, Mn is bonded in a 10-coordinate geometry to three Pr and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.67–3.01 Å. In the eighth Mn site, Mn is bonded in a 10-coordinate geometry to one Ho, two Pr, and ten Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.62–2.94 Å. In the ninth Mn site, Mn is bonded to one Ho, three Pr, and eight Mn atoms to form MnPr3HoMn8 cuboctahedra that share corners with ten MnPr3Mn9 cuboctahedra and faces with fourteen MnPr2Ho2Mn8 cuboctahedra. In the tenth Mn site, Mn is bonded to two equivalent Ho, two equivalent Pr, and eight Mn atoms to form MnPr2Ho2Mn8 cuboctahedra that share corners with eight MnPr2Ho2Mn8 cuboctahedra and faces with fourteen MnPr3Mn9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Pr by Materials Project

Tb2Pr is alpha Samarium-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to nine Tb and three equivalent Pr atoms to form TbTb9Pr3 cuboctahedra that share corners with three equivalent PrTb6Pr6 cuboctahedra, corners with twelve TbTb9Pr3 cuboctahedra, edges with nine equivalent PrTb6Pr6 cuboctahedra, edges with twelve TbTb9Pr3 cuboctahedra, faces with six equivalent PrTb6Pr6 cuboctahedra, and faces with thirteen TbTb9Pr3 cuboctahedra. There are three shorter (3.53 Å) and six longer (3.62 Å) Tb–Tb bond lengths. All Tb–Pr bond lengths are 3.66 Å. In the second Tb site, Tb is bonded to nine Tb and three equivalent Pr atoms to form TbTb9Pr3 cuboctahedra that share corners with six equivalent PrTb6Pr6 cuboctahedra, corners with twelve TbTb9Pr3 cuboctahedra, edges with six equivalent PrTb6Pr6 cuboctahedra, edges with twelve TbTb9Pr3 cuboctahedra, faces with seven equivalent PrTb6Pr6 cuboctahedra, and faces with thirteen TbTb9Pr3 cuboctahedra. All Tb–Tb bond lengths are 3.62 Å. All Tb–Pr bond lengths are 3.66 Å. There are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Tb and six equivalent Pr atoms to form PrTb6Pr6 cuboctahedra that share corners with six equivalent PrTb6Pr6 cuboctahedra, corners with nine TbTb9Pr3 cuboctahedra, edges with six equivalent PrTb6Pr6 cuboctahedra, edges with fifteen TbTb9Pr3 cuboctahedra, faces with six equivalent PrTb6Pr6 cuboctahedra, and faces with thirteen TbTb9Pr3 cuboctahedra. All Pr–Pr bond lengths are 3.62 Å. In the second Pr site, Pr is bonded to six Tb and six equivalent Pr atoms to form PrTb6Pr6 cuboctahedra that share corners with six equivalent PrTb6Pr6 cuboctahedra, corners with nine TbTb9Pr3 cuboctahedra, edges with six equivalent PrTb6Pr6 cuboctahedra, edges with fifteen TbTb9Pr3 cuboctahedra, faces with six equivalent PrTb6Pr6 cuboctahedra, and faces with thirteen TbTb9Pr3 cuboctahedra. All Pr–Tb bond lengths are 3.66 Å. All Pr–Pr bond lengths are 3.62 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Sb4Ir3 by Materials Project

Pr2Ir3Sb4 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 eight Ir and nine Sb atoms. There are a spread of Pr–Ir bond distances ranging from 3.23–3.69 Å. There are a spread of Pr–Sb bond distances ranging from 3.34–3.91 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to six Ir and nine Sb atoms. There are a spread of Pr–Ir bond distances ranging from 3.30–3.63 Å. There are a spread of Pr–Sb bond distances ranging from 3.28–3.86 Å. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 10-coordinate geometry to five Pr and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.64–2.75 Å. In the second Ir site, Ir is bonded in a 10-coordinate geometry to four Pr, two equivalent Ir, and four Sb atoms. Both Ir–Ir bond lengths are 3.04 Å. There are one shorter (2.61 Å) and three longer (2.66 Å) Ir–Sb bond lengths. In the third Ir site, Ir is bonded in a 5-coordinate geometry to five Pr and five Sb atoms. There are a spread of Ir–Sb bond distances ranging from 2.61–2.70 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 3-coordinate geometry to five Pr and three Ir atoms. In the second Sb site, Sb is bonded in a 7-coordinate geometry to four Pr and three Ir atoms. In the third Sb site, Sb is bonded in a 6-coordinate geometry to five Pr and four Ir atoms. In the fourth Sb site, Sb is bonded in a 8-coordinate geometry to four Pr and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr12InPt7 by Materials Project

Pr12Pt7In crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to five Pt and one In atom. There are a spread of Pr–Pt bond distances ranging from 3.00–3.45 Å. The Pr–In bond length is 3.41 Å. In the second Pr site, Pr is bonded in a 2-coordinate geometry to five Pt atoms. There are a spread of Pr–Pt bond distances ranging from 2.87–3.72 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to four Pt atoms. There are two shorter (2.95 Å) and two longer (3.14 Å) Pr–Pt bond lengths. There are three inequivalent Pt sites. In the first Pt site, Pt is bonded in a 10-coordinate geometry to eight Pr atoms. In the second Pt site, Pt is bonded in a 6-coordinate geometry to nine Pr atoms. In the third Pt site, Pt is bonded in a 8-coordinate geometry to eight equivalent Pr atoms. In is bonded in a body-centered cubic geometry to eight equivalent Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrAl22O34 by Materials Project

PrAl22O34 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.89 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Pr–O bond distances ranging from 2.47–2.89 Å. There are twenty-three inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.92 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the fourth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is four shorter (1.90 Å) and two longer (1.91 Å) Al–O bond length. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the thirteenth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.82 Å) and two longer (1.83 Å) Al–O bond length. In the fourteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–1.99 Å. In the fifteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the sixteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the seventeenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the eighteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the nineteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.08 Å. In the twentieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There is two shorter (1.90 Å) and four longer (1.92 Å) Al–O bond length. In the twenty-first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There is two shorter (1.82 Å) and two longer (1.83 Å) Al–O bond length. In the twenty-second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.07 Å. In the twenty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.07 Å. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Pr and three Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the sixth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Pr and two Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the eleventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twelfth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Pr and three Al atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Pr and three Al atoms. In the twenty-third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Pr and two Al atoms. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twenty-seventh O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-eighth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-ninth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirtieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirty-first O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the thirty-second O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the thirty-third O site, O is bonded in a trigonal planar geometry to three Al atoms. In the thirty-fourth O site, O is bonded in a trigonal planar geometry to three Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr6S4N3Cl by Materials Project

Pr6N3S4Cl crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two equivalent Cl1- atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Pr–N bond lengths. Both Pr–S bond lengths are 2.76 Å. Both Pr–Cl bond lengths are 3.09 Å. In the second Pr3+ site, Pr3+ is bonded in a 1-coordinate geometry to one N3- and five S2- atoms. The Pr–N bond length is 2.22 Å. There are a spread of Pr–S bond distances ranging from 2.92–3.04 Å. In the third Pr3+ site, Pr3+ is bonded in a 3-coordinate geometry to three equivalent N3- and four S2- atoms. There are one shorter (2.36 Å) and two longer (2.44 Å) Pr–N bond lengths. There are a spread of Pr–S bond distances ranging from 3.00–3.40 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to two N3-, two equivalent S2-, and two equivalent Cl1- atoms. There are one shorter (2.27 Å) and one longer (2.38 Å) Pr–N bond lengths. Both Pr–S bond lengths are 2.87 Å. Both Pr–Cl bond lengths are 3.04 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3-, three S2-, and two equivalent Cl1- atoms. Both Pr–N bond lengths are 2.52 Å. There are two shorter (2.91 Å) and one longer (2.95 Å) Pr–S bond lengths. There are one shorter (3.05 Å) and one longer (3.41 Å) Pr–Cl bond lengths. In the sixth Pr3+ site, Pr3+ is bonded in a 2-coordinate geometry to two equivalent N3- and five S2- atoms. Both Pr–N bond lengths are 2.44 Å. There are a spread of Pr–S bond distances ranging from 2.82–3.38 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with two equivalent NPr4 tetrahedra, corners with two equivalent SPr4 trigonal pyramids, an edgeedge with one NPr4 tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. In the second N3- site, N3- is bonded to four Pr3+ atoms to form a mixture of edge and corner-sharing NPr4 tetrahedra. In the third N3- site, N3- is bonded to four Pr3+ atoms to form NPr4 tetrahedra that share corners with two equivalent NPr4 tetrahedra, corners with two equivalent SPr4 trigonal pyramids, edges with two equivalent NPr4 tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share corners with four NPr4 tetrahedra, corners with two equivalent SPr4 trigonal pyramids, and edges with two NPr4 tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Pr3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Pr3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to six Pr3+ atoms. Cl1- is bonded in a 5-coordinate geometry to six Pr3+ atoms.

36 MATERIALS SCIENCE↗