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DOE OSTI2020

Materials Data on Zn(SbO2)2 by Materials Project

Zn(SbO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is two shorter (1.93 Å) and one longer (1.94 Å) Zn–O bond length. In the second Zn2+ site, Zn2+ is bonded in a distorted trigonal pyramidal geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.95–2.06 Å. In the third Zn2+ site, Zn2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.89–2.16 Å. In the fourth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 2.02–2.71 Å. In the fifth Zn2+ site, Zn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.98–2.02 Å. In the sixth Zn2+ site, Zn2+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Zn–O bond distances ranging from 1.99–2.16 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.72 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.01 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.00 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.72 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.97–2.70 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.13 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.00 Å) and one longer (2.02 Å) Sb–O bond lengths. In the eighth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.71 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.41 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.97 Å) and two longer (2.00 Å) Sb–O bond length. In the twelfth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.96–2.01 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Zn2+ and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Zn2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Zn2+ and two Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+ and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Zn2+ and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Zn2+ and two Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a water-like geometry to two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Zn2+ and two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Zn2+ and one Sb3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one Sb3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Zn2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SbO2)2 by Materials Project

CaSb2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share corners with three CaO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 49–74°. There are a spread of Ca–O bond distances ranging from 2.35–2.76 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.74 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO5 trigonal bipyramids and edges with two equivalent SbO5 square pyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted edge-sharing CaO6 pentagonal pyramids. There are a spread of Ca–O bond distances ranging from 2.33–2.47 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.26 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share a cornercorner with one CaO5 trigonal bipyramid and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.34–2.51 Å. There are twelve inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.40 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.06 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.68 Å. In the fourth Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one CaO5 trigonal bipyramid and edges with two equivalent CaO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.97–2.54 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.93–2.03 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.06 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.92–2.03 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.02 Å) and two longer (2.07 Å) Sb–O bond lengths. In the ninth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the tenth Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.26 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.93 Å) and two longer (2.03 Å) Sb–O bond length. In the twelfth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.95–2.14 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sb3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Ca2+ and two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Ca2+ and one Sb3+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sb3+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Sb3+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and one Sb3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Sb3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Ca2+ and two Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Sb3+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Ca2+ and two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ca2+ and one Sb3+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Sb3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ca2+ and two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdNiSb2 by Materials Project

NdNiSb2 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 (3.31 Å) and four longer (3.34 Å) Nd–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 Nd3+ 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 Nd3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3NbSb5 by Materials Project

Pr3NbSb5 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+2.80- atoms. There are a spread of Pr–Sb bond distances ranging from 3.20–3.43 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 Pr3+ and two equivalent Nb5+ atoms to form a mixture of distorted face, edge, and corner-sharing SbPr5Nb2 pentagonal bipyramids. In the second Sb+2.80- site, Sb+2.80- is bonded in a 8-coordinate geometry to six equivalent Pr3+ and two equivalent Sb+2.80- atoms. Both Sb–Sb bond lengths are 3.14 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3NbSb5 by Materials Project

Nd3NbSb5 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+2.80- atoms. There are a spread of Nd–Sb bond distances ranging from 3.19–3.40 Å. Nb5+ is bonded to six equivalent Sb+2.80- atoms to form face-sharing NbSb6 octahedra. All Nb–Sb bond lengths are 2.93 Å. There are two inequivalent Sb+2.80- sites. In the first Sb+2.80- site, Sb+2.80- is bonded to five equivalent Nd3+ and two equivalent Nb5+ atoms to form a mixture of distorted edge, corner, and face-sharing SbNd5Nb2 pentagonal bipyramids. In the second Sb+2.80- site, Sb+2.80- is bonded in a 8-coordinate geometry to six equivalent Nd3+ and two equivalent Sb+2.80- atoms. Both Sb–Sb bond lengths are 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3NbSb5 by Materials Project

La3NbSb5 crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb+2.80- atoms. There are a spread of La–Sb bond distances ranging from 3.22–3.48 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 La3+ and two equivalent Nb5+ atoms to form a mixture of distorted face, edge, and corner-sharing SbLa5Nb2 pentagonal bipyramids. In the second Sb+2.80- site, Sb+2.80- is bonded in a 8-coordinate geometry to six equivalent La3+ and two equivalent Sb+2.80- atoms. Both Sb–Sb bond lengths are 3.16 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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↗