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DOE OSTI2020

Materials Data on Ce(FeSb3)4 by Materials Project

CeFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Ce3+ is bonded to twelve equivalent Sb+1.25- atoms to form CeSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Ce–Sb bond lengths are 3.40 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent CeSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.54 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.99 Å) and one longer (3.05 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V6SbH35C12Cl8O19 by Materials Project

V6C11H33O19CH2Cl2SbCl6 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two dichloromethane molecules, two SbCl6 clusters, and two V6C11H33O19 clusters. In each SbCl6 cluster, Sb is bonded in an octahedral geometry to six Cl atoms. There are a spread of Sb–Cl bond distances ranging from 2.41–2.43 Å. There are six inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the fifth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In the sixth Cl site, Cl is bonded in a single-bond geometry to one Sb atom. In each V6C11H33O19 cluster, there are six inequivalent V sites. In the first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.38 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.39 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.34 Å. In the fourth V site, V is bonded to six O atoms to form distorted VO6 octahedra that share corners with four CH3O tetrahedra. There are a spread of V–O bond distances ranging from 1.61–2.22 Å. In the fifth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.32 Å. In the sixth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.25 Å. There are eleven inequivalent C sites. In the first C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the second C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the third C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the fourth C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the sixth C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the seventh C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 57°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the eighth C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the ninth C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the tenth C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 58°. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. In the eleventh C site, C is bonded in a tetrahedral geometry to three H and one O atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.44 Å. There are thirty-three inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the thirtieth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-first H site, H is bonded in a single-bond geometry to one C atom. In the thirty-second H site, H is bonded in a single-bond geometry to one C atom. In the thirty-third H site, H is bonded in a single-bond geometry to one C atom. There are nineteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one V atom. In the second O site, O is bonded in a single-bond geometry to one V atom. In the third O site, O is bonded in a single-bond geometry to one V atom. In the fourth O site, O is bonded in a single-bond geometry to one V atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to two V atoms. In the sixth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the seventh O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the eighth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the ninth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the tenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the eleventh O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the twelfth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to two V and one C atom. In the seventeenth O site, O is bonded in an octahedral geometry to six V atoms. In the eighteenth O site, O is bonded in a single-bond geometry to one V atom. In the nineteenth O site, O is bonded in a single-bond geometry to one V 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 Sb4(TeSe)3 by Materials Project

Sb4(TeSe)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to one Te2- and five Se2- atoms to form SbTeSe5 octahedra that share corners with three equivalent SbTe3Se3 octahedra and edges with nine SbTeSe5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Sb–Te bond length is 3.05 Å. There are a spread of Sb–Se bond distances ranging from 2.86–3.02 Å. In the second Sb3+ site, Sb3+ is bonded to two equivalent Te2- and four Se2- atoms to form SbTe2Se4 octahedra that share corners with three equivalent SbTe3Se3 octahedra and edges with nine SbTeSe5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. Both Sb–Te bond lengths are 3.00 Å. There are a spread of Sb–Se bond distances ranging from 2.79–3.05 Å. In the third Sb3+ site, Sb3+ is bonded to three Te2- and three Se2- atoms to form SbTe3Se3 octahedra that share corners with three equivalent SbTe2Se4 octahedra and edges with nine SbTeSe5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.99 Å) and two longer (3.01 Å) Sb–Te bond lengths. There are two shorter (3.03 Å) and one longer (3.04 Å) Sb–Se bond lengths. In the fourth Sb3+ site, Sb3+ is bonded to three Te2- and three Se2- atoms to form a mixture of edge and corner-sharing SbTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are two shorter (3.00 Å) and one longer (3.01 Å) Sb–Te bond lengths. There are one shorter (3.03 Å) and two longer (3.07 Å) Sb–Se bond lengths. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Sb3+ and one Te2- atom. The Te–Te bond length is 3.78 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Se2- atom. The Te–Se bond length is 4.00 Å. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to three Sb3+, one Te2-, and two equivalent Se2- atoms. Both Te–Se bond lengths are 4.00 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six Sb3+ atoms to form edge-sharing SeSb6 octahedra. In the second Se2- site, Se2- is bonded to six Sb3+ atoms to form edge-sharing SeSb6 octahedra. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Sb3+ and three Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2Te4Pd3 by Materials Project

Pd3Sb2Te4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.73–2.78 Å. In the second Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.78 Å. In the third Pd2+ site, Pd2+ is bonded to five Te2- atoms to form corner-sharing PdTe5 square pyramids. There are a spread of Pd–Te bond distances ranging from 2.73–2.80 Å. In the fourth Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.78 Å. In the fifth Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the sixth Pd2+ site, Pd2+ is bonded to five Te2- atoms to form corner-sharing PdTe5 square pyramids. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the seventh Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the eighth Pd2+ site, Pd2+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.73–2.79 Å. In the ninth Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.73–2.79 Å. In the tenth Pd2+ site, Pd2+ is bonded in a rectangular see-saw-like geometry to four Te2- atoms. There are a spread of Pd–Te bond distances ranging from 2.74–2.79 Å. In the eleventh Pd2+ site, Pd2+ is bonded in a 3-coordinate geometry to three Te2- atoms. There are one shorter (2.77 Å) and two longer (2.78 Å) Pd–Te bond lengths. In the twelfth Pd2+ site, Pd2+ is bonded in a distorted T-shaped geometry to three Te2- atoms. There are one shorter (2.77 Å) and two longer (2.78 Å) Pd–Te bond lengths. There are eight inequivalent Sb1+ sites. In the first Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the second Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.91 Å. In the third Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the fourth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the fifth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. In the sixth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.91 Å. In the seventh Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.93 Å. In the eighth Sb1+ site, Sb1+ is bonded in a single-bond geometry to one Te2- atom. The Sb–Te bond length is 2.92 Å. There are sixteen inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 2.97 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 2.98 Å. In the third Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 2.99 Å. In the fourth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. The Te–Te bond length is 3.00 Å. In the fifth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the sixth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the seventh Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the eighth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the ninth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the tenth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the eleventh Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 trigonal pyramids. In the twelfth Te2- site, Te2- is bonded to three Pd2+ and one Sb1+ atom to form distorted corner-sharing TeSbPd3 tetrahedra. In the thirteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. In the fourteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. In the fifteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom. In the sixteenth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Pd2+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2H6CS(ClO)6 by Materials Project

CH3Sb2H3S(OCl)6 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four methane molecules and two Sb2H3S(OCl)6 ribbons oriented in the (0, 1, 0) direction. In each Sb2H3S(OCl)6 ribbon, there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are two shorter (2.02 Å) and one longer (2.21 Å) Sb–O bond lengths. There are a spread of Sb–Cl bond distances ranging from 2.34–2.37 Å. In the second Sb5+ site, Sb5+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are two shorter (2.03 Å) and one longer (2.20 Å) Sb–O bond lengths. There are two shorter (2.35 Å) and one longer (2.36 Å) Sb–Cl bond lengths. In the third Sb5+ site, Sb5+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are a spread of Sb–O bond distances ranging from 2.02–2.20 Å. There are a spread of Sb–Cl bond distances ranging from 2.34–2.37 Å. In the fourth Sb5+ site, Sb5+ is bonded to three O2- and three Cl1- atoms to form edge-sharing SbCl3O3 octahedra. There are two shorter (2.02 Å) and one longer (2.22 Å) Sb–O bond lengths. There are a spread of Sb–Cl bond distances ranging from 2.34–2.36 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.49 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fifth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.61 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.43 Å) H–O bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.51 Å) S–O bond length. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.45 Å) and two longer (1.51 Å) S–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb5+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb5+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb5+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sb5+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one S2- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one S2- atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one S2- atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb5+ and one S2- atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one S2- atom. There are twelve inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSbRh by Materials Project

CeRhSb crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ce is bonded in a 3-coordinate geometry to five equivalent Rh and six equivalent Sb atoms. There are a spread of Ce–Rh bond distances ranging from 3.04–3.23 Å. There are a spread of Ce–Sb bond distances ranging from 3.26–3.46 Å. Rh is bonded in a 9-coordinate geometry to five equivalent Ce, one Rh, and three equivalent Sb atoms. The Rh–Rh bond length is 2.81 Å. There are two shorter (2.66 Å) and one longer (2.81 Å) Rh–Sb bond lengths. Sb is bonded in a 10-coordinate geometry to six equivalent Ce, three equivalent Rh, and one Sb atom. The Sb–Sb bond length is 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Fe4Sb5 by Materials Project

La2Fe4Sb5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.43 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb3- atoms. There are a spread of La–Sb bond distances ranging from 3.31–3.64 Å. There are four inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded in a 2-coordinate geometry to two Sb3- atoms. There are one shorter (2.72 Å) and one longer (2.77 Å) Fe–Sb bond lengths. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four Sb3- atoms to form a mixture of distorted corner and edge-sharing FeSb4 tetrahedra. There are a spread of Fe–Sb bond distances ranging from 2.65–2.68 Å. In the third Fe+2.25+ site, Fe+2.25+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing FeSb4 tetrahedra. There are a spread of Fe–Sb bond distances ranging from 2.63–2.69 Å. In the fourth Fe+2.25+ site, Fe+2.25+ is bonded to four Sb3- atoms to form a mixture of corner and edge-sharing FeSb4 tetrahedra. There are a spread of Fe–Sb bond distances ranging from 2.52–2.58 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb3- atoms. There are two shorter (3.11 Å) and two longer (3.13 Å) Sb–Sb bond lengths. In the second Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb3- atoms. In the third Sb3- site, Sb3- is bonded in a 7-coordinate geometry to four equivalent La3+ and three Fe+2.25+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 9-coordinate geometry to four equivalent La3+ and five Fe+2.25+ atoms. In the fifth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to one La3+ and six Fe+2.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSb by Materials Project

CsSb is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.85–4.15 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.85–4.39 Å. In the third Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.85–4.31 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Sb1- atoms. There are a spread of Cs–Sb bond distances ranging from 3.82–4.36 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Sb1- atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Sb–Sb bond lengths. In the second Sb1- site, Sb1- is bonded in a 7-coordinate geometry to five Cs1+ and two equivalent Sb1- atoms. In the third Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Cs1+ and two equivalent Sb1- atoms. There are one shorter (2.91 Å) and one longer (2.93 Å) Sb–Sb bond lengths. In the fourth Sb1- site, Sb1- is bonded in a 9-coordinate geometry to seven Cs1+ and two equivalent Sb1- atoms.

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DOE OSTI2020

Materials Data on Mg2Sb by Materials Project

Mg2Sb crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Mg and four equivalent Sb atoms. Both Mg–Mg bond lengths are 3.24 Å. There are two shorter (3.08 Å) and two longer (3.45 Å) Mg–Sb bond lengths. In the second Mg site, Mg is bonded to six equivalent Mg and six equivalent Sb atoms to form a mixture of distorted edge and corner-sharing MgMg6Sb6 cuboctahedra. All Mg–Sb bond lengths are 3.26 Å. Sb is bonded in a 12-coordinate geometry to nine Mg and three equivalent Sb atoms. All Sb–Sb bond lengths are 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSbAs(O2F)2 by Materials Project

KSbAs(O2F)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to four O and four F atoms. There are a spread of K–O bond distances ranging from 2.70–3.25 Å. There are a spread of K–F bond distances ranging from 2.59–3.05 Å. Sb is bonded to three O and two F atoms to form SbO3F2 square pyramids that share corners with three equivalent AsO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.05–2.08 Å. There is one shorter (1.96 Å) and one longer (2.01 Å) Sb–F bond length. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with three equivalent SbO3F2 square pyramids. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Sb, and one As atom. In the second O site, O is bonded in a 1-coordinate geometry to one K and one As atom. In the third O site, O is bonded in a 2-coordinate geometry to one K, one Sb, and one As atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one K, one Sb, and one As atom. There are two inequivalent F sites. In the first F site, F is bonded in a 3-coordinate geometry to two equivalent K and one Sb atom. In the second F site, F is bonded in a 2-coordinate geometry to two equivalent K and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSbPd by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSb2 by Materials Project

MgSb2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 3.17–3.30 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 3.27–3.44 Å. There are four inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 12-coordinate geometry to two equivalent Mg2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 3.18 Å. In the second Sb1- site, Sb1- is bonded in a 12-coordinate geometry to four equivalent Mg2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 3.33 Å. In the third Sb1- site, Sb1- is bonded to six Mg2+ and six Sb1- atoms to form a mixture of distorted face and corner-sharing SbMg6Sb6 cuboctahedra. Both Sb–Sb bond lengths are 3.30 Å. In the fourth Sb1- site, Sb1- is bonded in a 12-coordinate geometry to four Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4Cl13F7 by Materials Project

Sb4Cl13F7 crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one Sb4Cl13F7 cluster. there are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are one shorter (2.32 Å) and two longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.90–2.14 Å. In the second Sb5+ site, Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedral tilt angles are 12°. There are two shorter (2.32 Å) and one longer (2.33 Å) Sb–Cl bond lengths. There are a spread of Sb–F bond distances ranging from 1.90–2.13 Å. In the third Sb5+ site, Sb5+ is bonded to four Cl1- and two F1- atoms to form corner-sharing SbCl4F2 octahedra. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.32 Å) and three longer (2.33 Å) Sb–Cl bond lengths. There are one shorter (2.17 Å) and one longer (2.19 Å) Sb–F bond lengths. In the fourth Sb5+ site, Sb5+ is bonded to three Cl1- and three F1- atoms to form distorted corner-sharing SbCl3F3 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. All Sb–Cl bond lengths are 2.32 Å. There are a spread of Sb–F bond distances ranging from 1.91–2.13 Å. There are thirteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the twelfth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb5+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb5+ atom. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two Sb5+ atoms. In the second F1- site, F1- is bonded in a linear geometry to two Sb5+ atoms. In the third F1- site, F1- is bonded in a distorted linear geometry to two Sb5+ atoms. In the fourth F1- site, F1- is bonded in a distorted linear geometry to two Sb5+ atoms. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(FeSb3)4 by Materials Project

PrFe4Sb12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Pr3+ is bonded to twelve equivalent Sb+1.25- atoms to form PrSb12 cuboctahedra that share faces with eight equivalent FeSb6 octahedra. All Pr–Sb bond lengths are 3.42 Å. Fe3+ is bonded to six equivalent Sb+1.25- atoms to form FeSb6 octahedra that share corners with six equivalent FeSb6 octahedra and faces with two equivalent PrSb12 cuboctahedra. The corner-sharing octahedral tilt angles are 52°. All Fe–Sb bond lengths are 2.56 Å. Sb+1.25- is bonded in a 2-coordinate geometry to one Pr3+, two equivalent Fe3+, and two equivalent Sb+1.25- atoms. There are one shorter (2.99 Å) and one longer (3.04 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6SbAs by Materials Project

Cu6SbAs crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are eight inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Cu1+, two Sb3-, and two As3- atoms. The Cu–Cu bond length is 2.49 Å. There are one shorter (2.62 Å) and one longer (2.81 Å) Cu–Sb bond lengths. There are one shorter (2.59 Å) and one longer (2.77 Å) Cu–As bond lengths. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Sb3- and three As3- atoms. The Cu–Sb bond length is 2.83 Å. There are a spread of Cu–As bond distances ranging from 2.57–2.82 Å. In the third Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and two As3- atoms. Both Cu–Sb bond lengths are 2.84 Å. There are one shorter (2.55 Å) and one longer (2.59 Å) Cu–As bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Cu1+, two Sb3-, and two As3- atoms. There are one shorter (2.63 Å) and one longer (2.81 Å) Cu–Sb bond lengths. There are one shorter (2.60 Å) and one longer (2.77 Å) Cu–As bond lengths. In the fifth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Cu1+, two equivalent Sb3-, and two As3- atoms. The Cu–Cu bond length is 2.50 Å. There are one shorter (2.63 Å) and one longer (2.81 Å) Cu–Sb bond lengths. There are one shorter (2.60 Å) and one longer (2.76 Å) Cu–As bond lengths. In the sixth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Cu1+, three Sb3-, and one As3- atom. The Cu–Cu bond length is 2.52 Å. There are one shorter (2.61 Å) and two longer (2.80 Å) Cu–Sb bond lengths. The Cu–As bond length is 2.59 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to one Cu1+, three Sb3-, and one As3- atom. There are one shorter (2.61 Å) and two longer (2.81 Å) Cu–Sb bond lengths. The Cu–As bond length is 2.58 Å. In the eighth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to two equivalent Sb3- and two As3- atoms. Both Cu–Sb bond lengths are 2.85 Å. There are one shorter (2.54 Å) and one longer (2.58 Å) Cu–As bond lengths. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to twelve Cu1+ atoms to form distorted SbCu12 cuboctahedra that share edges with four equivalent SbCu12 cuboctahedra, edges with four equivalent AsCu12 cuboctahedra, faces with two equivalent SbCu12 cuboctahedra, and faces with four equivalent AsCu12 cuboctahedra. In the second Sb3- site, Sb3- is bonded to twelve Cu1+ atoms to form distorted SbCu12 cuboctahedra that share edges with two equivalent AsCu12 cuboctahedra, edges with six SbCu12 cuboctahedra, and faces with six AsCu12 cuboctahedra. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to twelve Cu1+ atoms to form AsCu12 cuboctahedra that share faces with four equivalent AsCu12 cuboctahedra and faces with eight SbCu12 cuboctahedra. In the second As3- site, As3- is bonded to twelve Cu1+ atoms to form distorted AsCu12 cuboctahedra that share edges with two equivalent AsCu12 cuboctahedra, edges with six SbCu12 cuboctahedra, faces with two equivalent SbCu12 cuboctahedra, and faces with four equivalent AsCu12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2XeF15 by Materials Project

XeF4Sb2F11 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four Sb2F11 clusters and four XeF4 clusters. In each Sb2F11 cluster, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. There are six inequivalent F sites. In the first F site, F is bonded in a linear geometry to two equivalent Sb atoms. In the second F site, F is bonded in a single-bond geometry to one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF4 cluster, Xe is bonded in a square co-planar geometry to four F atoms. There are two shorter (2.00 Å) and two longer (2.02 Å) Xe–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbIrXeF12 by Materials Project

XeIrSbF12 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four XeIrSbF12 clusters. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.00 Å) and one longer (2.30 Å) Xe–F bond lengths. Ir is bonded to six F atoms to form IrF6 octahedra that share a cornercorner with one SbF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ir–F bond distances ranging from 1.87–2.03 Å. Sb is bonded to six F atoms to form SbF6 octahedra that share a cornercorner with one IrF6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are five shorter (1.90 Å) and one longer (2.14 Å) Sb–F bond lengths. There are twelve inequivalent F sites. In the first F site, F is bonded in a bent 120 degrees geometry to one Xe and one Ir atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Ir and one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Ir atom. In the tenth F site, F is bonded in a single-bond geometry to one Ir atom. In the eleventh F site, F is bonded in a single-bond geometry to one Ir atom. In the twelfth F site, F is bonded in a single-bond geometry to one Ir atom.

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