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DOE OSTI2020

Materials Data on Hg3TeO6 by Materials Project

Hg3TeO6 is Skutterudite-derived structured and crystallizes in the cubic Ia-3 space group. The structure is three-dimensional. Hg2+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.08–2.89 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.98 Å. In the second Te6+ site, Te6+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Te–O bond lengths are 1.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Hg2+ and one Te6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Hg2+ and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(Sb3Os)4 by Materials Project

NdOs4Sb12 is Skutterudite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two neodymium molecules and one OsSb3 framework. In the OsSb3 framework, Os+0.75- is bonded to six equivalent Sb atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.65 Å. Sb is bonded in a 2-coordinate geometry to two equivalent Os+0.75- and two equivalent Sb atoms. There are one shorter (2.95 Å) and one longer (3.04 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(Sb3Os)4 by Materials Project

PrOs4Sb12 is Skutterudite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two praseodymium molecules and one OsSb3 framework. In the OsSb3 framework, Os+0.75- is bonded to six equivalent Sb atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Os–Sb bond lengths are 2.65 Å. Sb is bonded in a 2-coordinate geometry to two equivalent Os+0.75- and two equivalent Sb atoms. There are one shorter (2.96 Å) and one longer (3.02 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(Sb3Os)4 by Materials Project

SmOs4Sb12 is Skutterudite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two samario molecules and one OsSb3 framework. In the OsSb3 framework, Os+0.75- is bonded to six equivalent Sb atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Os–Sb bond lengths are 2.65 Å. Sb is bonded in a 2-coordinate geometry to two equivalent Os+0.75- and two equivalent Sb atoms. There are one shorter (2.95 Å) and one longer (3.05 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiS2 by Materials Project

NiS2 is Skutterudite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, corners with six SNi3S tetrahedra, and edges with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Ni–S bond distances ranging from 2.23–2.78 Å. In the second Ni4+ site, Ni4+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with eight equivalent NiS6 octahedra, corners with six SNi3S tetrahedra, and edges with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are a spread of Ni–S bond distances ranging from 2.23–2.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra, corners with thirteen SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–77°. The S–S bond length is 2.10 Å. In the second S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra, corners with thirteen SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–76°. The S–S bond length is 2.10 Å. In the third S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra, corners with thirteen SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–76°. In the fourth S2- site, S2- is bonded to three Ni4+ and one S2- atom to form distorted SNi3S tetrahedra that share corners with three NiS6 octahedra, corners with thirteen SNi3S tetrahedra, and an edgeedge with one SNi3S tetrahedra. The corner-sharing octahedra tilt angles range from 66–77°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe2Te2(PbO4)3 by Materials Project

Fe2Te2(PbO4)3 is Skutterudite-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two TeO6 octahedra, and an edgeedge with one TeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Fe–O bond distances ranging from 1.98–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two TeO6 octahedra and edges with two TeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Fe–O bond distances ranging from 2.03–2.13 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.48–3.16 Å. In the second Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.83 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.19 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two FeO6 octahedra, corners with two equivalent TeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Te–O bond distances ranging from 1.92–2.02 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two FeO6 octahedra and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–52°. There are a spread of Te–O bond distances ranging from 1.94–1.99 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Pb2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Pb2+ and two equivalent Te6+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, two Pb2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, two equivalent Pb2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Fe3+ and two Pb2+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, one Pb2+, and one Te6+ atom. In the seventh O2- site, O2- is bonded to one Fe3+, two equivalent Pb2+, and one Te6+ atom to form distorted corner-sharing OFeTePb2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+, two Pb2+, and one Te6+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+, two equivalent Pb2+, and one Te6+ atom. In the tenth O2- site, O2- is bonded in a distorted water-like geometry to one Fe3+, two equivalent Pb2+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, two Pb2+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Fe3+, two Pb2+, and one Te6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSb6Pd by Materials Project

FePdSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Sb+0.83- atoms to form FeSb6 octahedra that share corners with two equivalent FeSb6 octahedra and corners with four equivalent PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Fe–Sb bond distances ranging from 2.53–2.57 Å. Pd2+ is bonded to six Sb+0.83- atoms to form PdSb6 octahedra that share corners with two equivalent PdSb6 octahedra and corners with four equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Pd–Sb bond distances ranging from 2.66–2.71 Å. There are four inequivalent Sb+0.83- sites. In the first Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Fe3+ and two equivalent Sb+0.83- atoms. There are one shorter (2.92 Å) and one longer (3.03 Å) Sb–Sb bond lengths. In the second Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Pd2+ and two equivalent Sb+0.83- atoms. In the third Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Pd2+ atom. In the fourth Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Pd2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co10SnSb30 by Materials Project

Co10SnSb30 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent SnSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.54 Å) and four longer (2.55 Å) Co–Sb bond lengths. In the second Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and a faceface with one SnSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are three shorter (2.54 Å) and three longer (2.55 Å) Co–Sb bond lengths. In the third Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.54 Å) and five longer (2.55 Å) Co–Sb bond lengths. In the fourth Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent SnSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 53°. There are one shorter (2.54 Å) and five longer (2.55 Å) Co–Sb bond lengths. In the fifth Co2+ site, Co2+ is bonded to six Sb+0.80- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are two shorter (2.54 Å) and four longer (2.55 Å) Co–Sb bond lengths. In the sixth Co2+ site, Co2+ is bonded to six equivalent Sb+0.80- atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Co–Sb bond lengths are 2.55 Å. Sn4+ is bonded to twelve Sb+0.80- atoms to form SnSb12 cuboctahedra that share faces with eight CoSb6 octahedra. There are a spread of Sn–Sb bond distances ranging from 3.36–3.39 Å. There are sixteen inequivalent Sb+0.80- sites. In the first Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the second Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the third Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fourth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the fifth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the sixth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the seventh Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ and one Sn4+ atom. In the eighth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the ninth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two Co2+ atoms. In the tenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom. In the eleventh Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the twelfth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the thirteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom. In the fourteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom. In the fifteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the sixteenth Sb+0.80- site, Sb+0.80- is bonded in a 2-coordinate geometry to two equivalent Co2+ and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiSb6Ru by Materials Project

RuNiSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ru4+ is bonded to six Sb1- atoms to form RuSb6 octahedra that share corners with two equivalent RuSb6 octahedra and corners with four equivalent NiSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are four shorter (2.61 Å) and two longer (2.62 Å) Ru–Sb bond lengths. Ni2+ is bonded to six Sb1- atoms to form NiSb6 octahedra that share corners with two equivalent NiSb6 octahedra and corners with four equivalent RuSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Ni–Sb bond distances ranging from 2.58–2.60 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 2-coordinate geometry to two equivalent Ru4+ and two equivalent Sb1- atoms. There are one shorter (2.91 Å) and one longer (3.01 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and two equivalent Sb1- atoms. In the third Sb1- site, Sb1- is bonded in a 2-coordinate geometry to one Ru4+, one Ni2+, and two equivalent Sb1- atoms. There are one shorter (2.92 Å) and one longer (3.01 Å) Sb–Sb bond lengths. In the fourth Sb1- site, Sb1- is bonded in a 2-coordinate geometry to one Ru4+, one Ni2+, and two equivalent Sb1- atoms. There are one shorter (2.91 Å) and one longer (3.01 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Te3Ir2 by Materials Project

Ir2Ge3Te3 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded to four Ge and two equivalent Te atoms to form IrGe4Te2 octahedra that share corners with six IrGe4Te2 octahedra, corners with four equivalent GeGe2Ir2 tetrahedra, and corners with four equivalent TeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–61°. There are two shorter (2.50 Å) and two longer (2.64 Å) Ir–Ge bond lengths. Both Ir–Te bond lengths are 2.54 Å. In the second Ir site, Ir is bonded to two equivalent Ge and four Te atoms to form IrGe2Te4 octahedra that share corners with six IrGe4Te2 octahedra and corners with eight GeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. Both Ir–Ge bond lengths are 2.65 Å. There are two shorter (2.55 Å) and two longer (2.65 Å) Ir–Te bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to two Ir and two equivalent Ge atoms to form distorted GeGe2Ir2 tetrahedra that share corners with four IrGe4Te2 octahedra, corners with two equivalent TeGe2Ir2 tetrahedra, corners with four GeGe2Ir2 tetrahedra, and an edgeedge with one GeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are one shorter (2.57 Å) and one longer (2.74 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded to two equivalent Ir and two equivalent Te atoms to form distorted GeTe2Ir2 tetrahedra that share corners with four equivalent IrGe2Te4 octahedra, corners with six GeGe2Ir2 tetrahedra, and an edgeedge with one GeTe2Ir2 tetrahedra. The corner-sharing octahedral tilt angles are 70°. There are one shorter (2.82 Å) and one longer (2.89 Å) Ge–Te bond lengths. There are two inequivalent Te sites. In the first Te site, Te is bonded to two equivalent Ir and two equivalent Ge atoms to form TeGe2Ir2 tetrahedra that share corners with four equivalent IrGe4Te2 octahedra, corners with two equivalent TeGe2Ir2 tetrahedra, corners with four equivalent GeGe2Ir2 tetrahedra, and an edgeedge with one TeGe2Ir2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–72°. In the second Te site, Te is bonded in a 2-coordinate geometry to two Ir and two equivalent Te atoms. There are one shorter (2.91 Å) and one longer (3.13 Å) Te–Te bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(CoP3)20 by Materials Project

La(CoP3)20 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. La is bonded to twelve P atoms to form LaP12 cuboctahedra that share corners with eight PCo2P2 tetrahedra and faces with eight CoP6 octahedra. There are four shorter (2.98 Å) and eight longer (3.02 Å) La–P bond lengths. There are six inequivalent Co sites. In the first Co site, Co is bonded to six P atoms to form CoP6 octahedra that share corners with six CoP6 octahedra, corners with six PCo2P2 tetrahedra, and a faceface with one LaP12 cuboctahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Co–P bond distances ranging from 2.23–2.25 Å. In the second Co site, Co is bonded to six P atoms to form CoP6 octahedra that share corners with six CoP6 octahedra and corners with twelve PCo2P2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are five shorter (2.23 Å) and one longer (2.24 Å) Co–P bond lengths. In the third Co site, Co is bonded to six P atoms to form CoP6 octahedra that share corners with six CoP6 octahedra and corners with twelve PCo2P2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.23 Å) and two longer (2.24 Å) Co–P bond lengths. In the fourth Co site, Co is bonded to six P atoms to form CoP6 octahedra that share corners with six CoP6 octahedra, corners with four PCo2P2 tetrahedra, and faces with two equivalent LaP12 cuboctahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are two shorter (2.24 Å) and four longer (2.26 Å) Co–P bond lengths. In the fifth Co site, Co is bonded to six P atoms to form CoP6 octahedra that share corners with six CoP6 octahedra and corners with ten PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are a spread of Co–P bond distances ranging from 2.22–2.24 Å. In the sixth Co site, Co is bonded to six P atoms to form CoP6 octahedra that share corners with six CoP6 octahedra and corners with twelve PCo2P2 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are three shorter (2.23 Å) and three longer (2.24 Å) Co–P bond lengths. There are twenty inequivalent P sites. In the first P site, P is bonded to two Co and two P atoms to form distorted PCo2P2 tetrahedra that share a cornercorner with one LaP12 cuboctahedra, corners with four CoP6 octahedra, and corners with seven PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 67–69°. There are one shorter (2.27 Å) and one longer (2.30 Å) P–P bond lengths. In the second P site, P is bonded to two Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the third P site, P is bonded to two Co and two equivalent P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the fourth P site, P is bonded to two Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. The P–P bond length is 2.26 Å. In the fifth P site, P is bonded in a 2-coordinate geometry to one La, two Co, and two P atoms. The P–P bond length is 2.30 Å. In the sixth P site, P is bonded in a 2-coordinate geometry to one La, two Co, and two equivalent P atoms. There are one shorter (2.27 Å) and one longer (2.34 Å) P–P bond lengths. In the seventh P site, P is bonded to two Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the eighth P site, P is bonded to two Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the ninth P site, P is bonded to two Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. The P–P bond length is 2.34 Å. In the tenth P site, P is bonded to two Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with seven PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. The P–P bond length is 2.32 Å. In the eleventh P site, P is bonded to two equivalent Co and two P atoms to form distorted PCo2P2 tetrahedra that share a cornercorner with one LaP12 cuboctahedra, corners with four equivalent CoP6 octahedra, and corners with ten PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. There are one shorter (2.26 Å) and one longer (2.32 Å) P–P bond lengths. In the twelfth P site, P is bonded to two equivalent Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four equivalent CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the thirteenth P site, P is bonded to two equivalent Co and two equivalent P atoms to form distorted PCo2P2 tetrahedra that share corners with four equivalent CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the fourteenth P site, P is bonded to two equivalent Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four equivalent CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. There are one shorter (2.26 Å) and one longer (2.33 Å) P–P bond lengths. In the fifteenth P site, P is bonded in a 2-coordinate geometry to one La, two equivalent Co, and two P atoms. There are one shorter (2.30 Å) and one longer (2.31 Å) P–P bond lengths. In the sixteenth P site, P is bonded to two equivalent Co and two P atoms to form distorted PCo2P2 tetrahedra that share a cornercorner with one LaP12 cuboctahedra, corners with four CoP6 octahedra, and corners with four PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–69°. In the seventeenth P site, P is bonded to two equivalent Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. In the eighteenth P site, P is bonded to two equivalent Co and two equivalent P atoms to form distorted PCo2P2 tetrahedra that share corners with four equivalent CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. In the nineteenth P site, P is bonded to two equivalent Co and two P atoms to form distorted PCo2P2 tetrahedra that share corners with four CoP6 octahedra, corners with ten PCo2P2 tetrahedra, and an edgeedge with one PCo2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. In the twentieth P site, P is bonded in a 2-coordinate geometry to one La, two equivalent Co, and two P atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CoNiSb6 by Materials Project

CoNiSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Co2+ is bonded to six Sb+0.67- atoms to form CoSb6 octahedra that share corners with two equivalent CoSb6 octahedra and corners with four equivalent NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.53–2.55 Å. Ni2+ is bonded to six Sb+0.67- atoms to form NiSb6 octahedra that share corners with two equivalent NiSb6 octahedra and corners with four equivalent CoSb6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.56 Å) and four longer (2.58 Å) Ni–Sb bond lengths. There are four inequivalent Sb+0.67- sites. In the first Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to two equivalent Co2+ atoms. In the second Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to two equivalent Ni2+ atoms. In the third Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to one Co2+ and one Ni2+ atom. In the fourth Sb+0.67- site, Sb+0.67- is bonded in a 2-coordinate geometry to one Co2+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNiP6 by Materials Project

FeNiP6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe2+ is bonded to six P+0.67- atoms to form FeP6 octahedra that share corners with two equivalent FeP6 octahedra, corners with four equivalent NiP6 octahedra, and corners with four equivalent PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. There are four shorter (2.20 Å) and two longer (2.22 Å) Fe–P bond lengths. Ni2+ is bonded to six P+0.67- atoms to form NiP6 octahedra that share corners with two equivalent NiP6 octahedra and corners with four equivalent FeP6 octahedra. The corner-sharing octahedra tilt angles range from 60–61°. There are two shorter (2.25 Å) and four longer (2.27 Å) Ni–P bond lengths. There are four inequivalent P+0.67- sites. In the first P+0.67- site, P+0.67- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe2+ and two equivalent P+0.67- atoms. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the second P+0.67- site, P+0.67- is bonded to two equivalent Ni2+ and two equivalent P+0.67- atoms to form distorted PNi2P2 tetrahedra that share corners with four equivalent FeP6 octahedra, corners with two equivalent PNi2P2 tetrahedra, and an edgeedge with one PNi2P2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–70°. In the third P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to one Fe2+, one Ni2+, and two equivalent P+0.67- atoms. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths. In the fourth P+0.67- site, P+0.67- is bonded in a 4-coordinate geometry to one Fe2+, one Ni2+, and two equivalent P+0.67- atoms. There are one shorter (2.26 Å) and one longer (2.34 Å) P–P bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2TeRu by Materials Project

RuSb2Te is Skutterudite-derived structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Ru2+ is bonded to four Sb and two equivalent Te2- atoms to form corner-sharing RuSb4Te2 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are two shorter (2.66 Å) and two longer (2.67 Å) Ru–Sb bond lengths. Both Ru–Te bond lengths are 2.58 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Ru2+ atoms. In the second Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Ru2+ and two equivalent Sb atoms. There are one shorter (2.88 Å) and one longer (2.99 Å) Sb–Sb bond lengths. Te2- is bonded in a 2-coordinate geometry to two equivalent Ru2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeNiSb6 by Materials Project

FeNiSb6 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Fe3+ is bonded to six Sb+0.83- atoms to form FeSb6 octahedra that share corners with two equivalent FeSb6 octahedra and corners with four equivalent NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Fe–Sb bond distances ranging from 2.51–2.53 Å. Ni2+ is bonded to six Sb+0.83- atoms to form NiSb6 octahedra that share corners with two equivalent NiSb6 octahedra and corners with four equivalent FeSb6 octahedra. The corner-sharing octahedra tilt angles range from 53–54°. There are two shorter (2.56 Å) and four longer (2.58 Å) Ni–Sb bond lengths. There are four inequivalent Sb+0.83- sites. In the first Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Fe3+ atoms. In the second Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to two equivalent Ni2+ atoms. In the third Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Ni2+ atom. In the fourth Sb+0.83- site, Sb+0.83- is bonded in a 2-coordinate geometry to one Fe3+ and one Ni2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3Ir2Se3 by Materials Project

Ir2Ge3Se3 is Skutterudite-derived structured and crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Ir is bonded to three equivalent Ge and three equivalent Se atoms to form corner-sharing IrGe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. All Ir–Ge bond lengths are 2.53 Å. All Ir–Se bond lengths are 2.45 Å. Ge is bonded in a 4-coordinate geometry to two equivalent Ir and two equivalent Ge atoms. There are one shorter (2.47 Å) and one longer (2.99 Å) Ge–Ge bond lengths. Se is bonded in a distorted bent 120 degrees geometry to two equivalent Ir and two equivalent Se atoms. There are one shorter (2.61 Å) and one longer (2.82 Å) Se–Se bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(Sb3Os)4 by Materials Project

CeOs4Sb12 is Skutterudite-derived structured and crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two cerium molecules and one OsSb3 framework. In the OsSb3 framework, Os+0.75- is bonded to six equivalent Sb atoms to form corner-sharing OsSb6 octahedra. The corner-sharing octahedral tilt angles are 54°. All Os–Sb bond lengths are 2.64 Å. Sb is bonded in a 2-coordinate geometry to two equivalent Os+0.75- and two equivalent Sb atoms. There are one shorter (2.95 Å) and one longer (3.05 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In(CoSb3)20 by Materials Project

In(CoSb3)20 is Skutterudite-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are six inequivalent Co sites. In the first Co site, Co is bonded to six Sb atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and a faceface with one InSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.53–2.55 Å. In the second Co site, Co is bonded to six Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the third Co site, Co is bonded to six equivalent Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Co–Sb bond lengths are 2.54 Å. In the fourth Co site, Co is bonded to six Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Co–Sb bond distances ranging from 2.52–2.55 Å. In the fifth Co site, Co is bonded to six Sb atoms to form corner-sharing CoSb6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.53 Å) and five longer (2.54 Å) Co–Sb bond lengths. In the sixth Co site, Co is bonded to six Sb atoms to form CoSb6 octahedra that share corners with six CoSb6 octahedra and faces with two equivalent InSb12 cuboctahedra. The corner-sharing octahedra tilt angles range from 52–53°. All Co–Sb bond lengths are 2.54 Å. In is bonded to twelve Sb atoms to form InSb12 cuboctahedra that share faces with eight CoSb6 octahedra. There are ten shorter (3.39 Å) and two longer (3.40 Å) In–Sb bond lengths. There are eighteen inequivalent Sb sites. In the first Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the second Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the third Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the fourth Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the fifth Sb site, Sb is bonded in a distorted bent 120 degrees geometry to two Co and one In atom. In the sixth Sb site, Sb is bonded in a 2-coordinate geometry to two Co and one In atom. In the seventh Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the eighth Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the ninth Sb site, Sb is bonded in a 2-coordinate geometry to two Co atoms. In the tenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the eleventh Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the twelfth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the thirteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the fourteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co and one In atom. In the fifteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the sixteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the seventeenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co atoms. In the eighteenth Sb site, Sb is bonded in a 2-coordinate geometry to two equivalent Co and one In atom.

36 MATERIALS SCIENCE↗