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Materials Data on Pr3ZrSb5 by Materials Project

Pr3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.40 Å. Zr4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing ZrSb6 octahedra. All Zr–Sb bond lengths are 2.98 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Pr3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbPr5Zr2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.20 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Sb2C4O by Materials Project

C4Sb2O crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two C4Sb2O sheets oriented in the (0, 0, 1) direction. there are eight inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one Sb3- atom. The C–C bond length is 1.23 Å. The C–Sb bond length is 2.14 Å. In the second C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one Sb3- atom. The C–C bond length is 1.23 Å. The C–Sb bond length is 2.14 Å. In the third C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one Sb3- atom. The C–Sb bond length is 2.14 Å. In the fourth C2+ site, C2+ is bonded in a distorted linear geometry to one C2+ and one Sb3- atom. The C–Sb bond length is 2.14 Å. In the fifth C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one Sb3- atom. The C–C bond length is 1.24 Å. The C–Sb bond length is 2.13 Å. In the sixth C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one Sb3- atom. The C–C bond length is 1.23 Å. The C–Sb bond length is 2.13 Å. In the seventh C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one Sb3- atom. The C–Sb bond length is 2.11 Å. In the eighth C2+ site, C2+ is bonded in a bent 150 degrees geometry to one C2+ and one Sb3- atom. The C–Sb bond length is 2.11 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 3-coordinate geometry to two C2+ and one O2- atom. The Sb–O bond length is 1.99 Å. In the second Sb3- site, Sb3- is bonded in a 3-coordinate geometry to two C2+ and one O2- atom. The Sb–O bond length is 1.99 Å. In the third Sb3- site, Sb3- is bonded in a 3-coordinate geometry to two C2+ and one O2- atom. The Sb–O bond length is 1.99 Å. In the fourth Sb3- site, Sb3- is bonded in a 3-coordinate geometry to two C2+ and one O2- atom. The Sb–O bond length is 1.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3- atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3- atoms.

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Materials Data on Ce3ZrSb5 by Materials Project

Ce3ZrSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Ce–Sb bond distances ranging from 3.20–3.34 Å. Zr4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing ZrSb6 octahedra. All Zr–Sb bond lengths are 2.97 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Ce3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge, face, and corner-sharing SbCe5Zr2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Ce3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
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Materials Data on TbNiSb2 by Materials Project

TbNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.24 Å) and four longer (3.27 Å) Tb–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.55 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.10 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Ni2+ atoms.

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Materials Data on PrCoSb2 by Materials Project

PrCoSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.30 Å) and four longer (3.37 Å) Pr–Sb bond lengths. Co2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing CoSb4 tetrahedra. All Co–Sb bond lengths are 2.54 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.10 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Ce3HfSb5 by Materials Project

Ce3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Ce–Sb bond distances ranging from 3.21–3.34 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.97 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Ce3+ and two equivalent Hf4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbCe5Hf2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Ce3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.16 Å.

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Materials Data on HoNiSb2 by Materials Project

HoNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ho3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.21 Å) and four longer (3.28 Å) Ho–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of corner and edge-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.09 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Ho3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nd3HfSb5 by Materials Project

Nd3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Nd–Sb bond distances ranging from 3.22–3.38 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.95 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Nd3+ and two equivalent Hf4+ atoms to form a mixture of distorted face, edge, and corner-sharing SbNd5Hf2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Nd3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.18 Å.

36 MATERIALS SCIENCE↗
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Materials Data on NdCoSb2 by Materials Project

NdCoSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.29 Å) and four longer (3.35 Å) Nd–Sb bond lengths. Co2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing CoSb4 tetrahedra. All Co–Sb bond lengths are 2.56 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.10 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on TbSb2Pd by Materials Project

TbPdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.28 Å) and four longer (3.30 Å) Tb–Sb bond lengths. Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.72 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.18 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Tb3+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on LaNiSb2 by Materials Project

LaNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.34 Å) and four longer (3.40 Å) La–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of corner and edge-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.14 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Ni2+ atoms.

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Materials Data on Nd2FeSb4 by Materials Project

Nd2FeSb4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Nd3+ is bonded in a 9-coordinate geometry to nine Sb+2.25- atoms. There are a spread of Nd–Sb bond distances ranging from 3.32–3.48 Å. Fe3+ is bonded to four equivalent Sb+2.25- atoms to form corner-sharing FeSb4 tetrahedra. All Fe–Sb bond lengths are 2.51 Å. There are two inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 2-coordinate geometry to five equivalent Nd3+ and two equivalent Fe3+ atoms. In the second Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Nd3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrNiSb2 by Materials Project

PrNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.32 Å) and four longer (3.36 Å) Pr–Sb bond lengths. Ni2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing NiSb4 tetrahedra. All Ni–Sb bond lengths are 2.56 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.13 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3HfSb5 by Materials Project

Sm3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Sm–Sb bond distances ranging from 3.20–3.36 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.95 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Sm3+ and two equivalent Hf4+ atoms to form a mixture of distorted face, edge, and corner-sharing SbSm5Hf2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Sm3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.17 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Pr3TiSb5 by Materials Project

Pr3TiSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Pr–Sb bond distances ranging from 3.19–3.45 Å. Ti4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing TiSb6 octahedra. All Ti–Sb bond lengths are 2.87 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Pr3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbPr5Ti2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.15 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Ga6AgSb7(TeCl3)8 by Materials Project

AgGa6Sb7(TeCl3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of Ag–Cl bond distances ranging from 2.57–3.18 Å. There are six inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.24 Å. In the second Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.17–2.23 Å. In the third Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.19–2.24 Å. In the fourth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. In the fifth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. In the sixth Ga3+ site, Ga3+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Ga–Cl bond distances ranging from 2.18–2.22 Å. There are seven inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and two Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.89–2.98 Å. There are one shorter (3.17 Å) and one longer (3.36 Å) Sb–Cl bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.88–2.97 Å. The Sb–Cl bond length is 3.18 Å. In the third Sb3+ site, Sb3+ is bonded in an octahedral geometry to six Te2- atoms. There are three shorter (3.06 Å) and three longer (3.07 Å) Sb–Te bond lengths. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three Te2- and three Cl1- atoms. There are a spread of Sb–Te bond distances ranging from 2.89–2.91 Å. There are a spread of Sb–Cl bond distances ranging from 3.32–3.40 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to three Te2- atoms. There are one shorter (2.89 Å) and two longer (2.91 Å) Sb–Te bond lengths. In the sixth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are one shorter (2.88 Å) and two longer (2.92 Å) Sb–Te bond lengths. The Sb–Cl bond length is 3.23 Å. In the seventh Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to three Te2- and one Cl1- atom. There are a spread of Sb–Te bond distances ranging from 2.89–2.92 Å. The Sb–Cl bond length is 3.22 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.66–4.02 Å. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to three Sb3+ and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.66–4.02 Å. In the third Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.59–4.15 Å. In the fourth Te2- site, Te2- is bonded in a 9-coordinate geometry to three Sb3+ and six Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.59–4.19 Å. In the fifth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.82 Å. In the sixth Te2- site, Te2- is bonded in a 4-coordinate geometry to three Sb3+ and one Cl1- atom. The Te–Cl bond length is 3.82 Å. In the seventh Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.85–4.13 Å. In the eighth Te2- site, Te2- is bonded in a 8-coordinate geometry to three Sb3+ and five Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.86–4.13 Å. There are twenty-four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and three Te2- atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Sb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ag1+ and one Ga3+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the eighth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the tenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the eleventh Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one Ag1+ and one Ga3+ atom. In the twelfth Cl1- site, Cl1- is bonded in a water-like geometry to one Ag1+ and one Ga3+ atom. In the thirteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fourteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the fifteenth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Ag1+, one Ga3+, one Sb3+, and one Te2- atom. In the sixteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ag1+, one Ga3+, and one Te2- atom. In the seventeenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the eighteenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ag1+, one Ga3+, and two Te2- atoms. In the nineteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twentieth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and one Te2- atom. In the twenty-first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+ and two Te2- atoms. In the twenty-second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ga3+, one Sb3+, and two Te2- atoms. In the twenty-third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom. In the twenty-fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Ga3+, one Sb3+, and one Te2- atom.

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Materials Data on Ce3NbSb5 by Materials Project

Ce3NbSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Ce3+ is bonded in a 9-coordinate geometry to nine Sb+2.80- atoms. There are a spread of Ce–Sb bond distances ranging from 3.16–3.34 Å. Nb5+ is bonded to six equivalent Sb+2.80- atoms to form face-sharing NbSb6 octahedra. All Nb–Sb bond lengths are 2.92 Å. There are two inequivalent Sb+2.80- sites. In the first Sb+2.80- site, Sb+2.80- is bonded to five equivalent Ce3+ and two equivalent Nb5+ atoms to form a mixture of edge, corner, and face-sharing SbCe5Nb2 pentagonal bipyramids. In the second Sb+2.80- site, Sb+2.80- is bonded in a 8-coordinate geometry to six equivalent Ce3+ and two equivalent Sb+2.80- atoms. Both Sb–Sb bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
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Materials Data on Pr3HfSb5 by Materials Project

Pr3HfSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.60- atoms. There are a spread of Pr–Sb bond distances ranging from 3.23–3.41 Å. Hf4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing HfSb6 octahedra. All Hf–Sb bond lengths are 2.96 Å. There are two inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded to five equivalent Pr3+ and two equivalent Hf4+ atoms to form a mixture of distorted edge, face, and corner-sharing SbPr5Hf2 pentagonal bipyramids. In the second Sb+2.60- site, Sb+2.60- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.60- atoms. Both Sb–Sb bond lengths are 3.19 Å.

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