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DOE OSTI2020

Materials Data on Sb5IO7 by Materials Project

Sb5O7I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are five inequivalent Sb3+ sites. In the first 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 1.99–2.04 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 1.98–2.07 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.11 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.73 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 2.00–2.04 Å. There are seven 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 distorted bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.80 Å. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.61 Å. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sb3+ and one I1- atom. The O–I bond length is 3.77 Å. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ and one I1- atom. The O–I bond length is 3.79 Å. I1- is bonded in a 4-coordinate geometry to four O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Sb5O14 by Materials Project

K3Sb5O14 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 1-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.53–3.40 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to two O2- atoms. There are one shorter (2.59 Å) and one longer (3.06 Å) K–O bond lengths. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.35 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–58°. There are a spread of Sb–O bond distances ranging from 1.96–2.11 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Sb–O bond distances ranging from 1.94–2.10 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of Sb–O bond distances ranging from 1.94–2.10 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–58°. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+ and two Sb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+ and two Sb5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Sb5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbCl(OF3)2 by Materials Project

SbF6ClO2 is beta-prime cadmium gold structured and crystallizes in the monoclinic P2/c space group. The structure is zero-dimensional and consists of two hypochlorous acid;hydrate molecules and two SbF6 clusters. In each SbF6 cluster, Sb is bonded in an octahedral geometry to six F atoms. There is four shorter (1.91 Å) and two longer (1.95 Å) Sb–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sb atom. 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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb3Sb2Te5 by Materials Project

Nb3Sb2Te5 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to two equivalent Sb+2.50- and six Te2- atoms. Both Nb–Sb bond lengths are 2.91 Å. There are two shorter (2.90 Å) and four longer (2.93 Å) Nb–Te bond lengths. Sb+2.50- is bonded in a 4-coordinate geometry to three equivalent Nb5+ and four equivalent Te2- atoms. There are one shorter (2.94 Å) and three longer (3.26 Å) Sb–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 12-coordinate geometry to four equivalent Nb5+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to three equivalent Nb5+ and four equivalent Sb+2.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ti7(Sb3O14)3 by Materials Project

Ba6Ti7(Sb3O14)3 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.23 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–2.86 Å. In the third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.24 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.21 Å. There are five inequivalent Ti+3.86+ sites. In the first Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the second Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three TiO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. In the third Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three SbO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of Ti–O bond distances ranging from 1.82–2.21 Å. In the fourth Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–42°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the fifth Ti+3.86+ site, Ti+3.86+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–43°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. There are five inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with three TiO6 octahedra and corners with three SbO6 octahedra. The corner-sharing octahedra tilt angles range from 36–47°. There are a spread of Sb–O bond distances ranging from 2.01–2.03 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two TiO6 octahedra, corners with three SbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–49°. There are a spread of Sb–O bond distances ranging from 1.99–2.07 Å. In the fifth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four SbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 17–47°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti+3.86+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ti+3.86+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Ti+3.86+, and one Sb5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two equivalent Sb5+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti+3.86+, and one Sb5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Sb5+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+ and two Sb5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Ti+3.86+, and one Sb5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti+3.86+, and one Sb5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti+3.86+, and two Sb5+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Sb5+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted linear geometry to one Ba2+, one Ti+3.86+, and one Sb5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Sb5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti+3.86+, and one Sb5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti+3.86+, and one Sb5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti+3.86+, and one Sb5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, one Ti+3.86+, and one Sb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoSbPd by Materials Project

HoPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 4-coordinate geometry to six equivalent Pd and four equivalent Sb atoms. All Ho–Pd bond lengths are 3.37 Å. All Ho–Sb bond lengths are 2.91 Å. Pd is bonded in a distorted q6 geometry to six equivalent Ho and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.91 Å. Sb is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VFeSb by Materials Project

FeVSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a 10-coordinate geometry to four equivalent Fe and six equivalent Sb atoms. All V–Fe bond lengths are 2.51 Å. All V–Sb bond lengths are 2.89 Å. Fe is bonded in a body-centered cubic geometry to four equivalent V and four equivalent Sb atoms. All Fe–Sb bond lengths are 2.51 Å. Sb is bonded in a 10-coordinate geometry to six equivalent V and four equivalent Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmZrSb by Materials Project

TmZrSb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tm is bonded to five equivalent Sb atoms to form a mixture of distorted corner and edge-sharing TmSb5 square pyramids. There are four shorter (3.08 Å) and one longer (3.11 Å) Tm–Sb bond lengths. Zr is bonded in a distorted square co-planar geometry to four equivalent Sb atoms. All Zr–Sb bond lengths are 3.08 Å. Sb is bonded in a 9-coordinate geometry to five equivalent Tm and four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5Sb4 by Materials Project

Ta5Sb4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to four equivalent Ta and five equivalent Sb atoms. All Ta–Ta bond lengths are 2.89 Å. There are a spread of Ta–Sb bond distances ranging from 2.89–3.12 Å. In the second Ta site, Ta is bonded in a body-centered cubic geometry to eight equivalent Sb atoms. All Ta–Sb bond lengths are 2.88 Å. Sb is bonded in a 7-coordinate geometry to seven Ta atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd6Fe13Sb by Materials Project

Nd6Fe13Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 5-coordinate geometry to twelve Fe and one Sb atom. There are a spread of Nd–Fe bond distances ranging from 3.02–3.26 Å. The Nd–Sb bond length is 3.42 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to four Fe and two equivalent Sb atoms. There are a spread of Nd–Fe bond distances ranging from 2.97–3.34 Å. Both Nd–Sb bond lengths are 3.38 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to twelve Fe atoms to form a mixture of face and corner-sharing FeFe12 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.40–2.55 Å. In the second Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of face and corner-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.48–2.64 Å. In the third Fe site, Fe is bonded to five Nd and seven Fe atoms to form a mixture of distorted face and corner-sharing FeNd5Fe7 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.51–2.60 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to three Nd and nine Fe atoms. The Fe–Fe bond length is 2.75 Å. Sb is bonded in a distorted q6 geometry to ten Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSbRh by Materials Project

MnRhSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a 4-coordinate geometry to six equivalent Rh and four equivalent Sb atoms. All Mn–Rh bond lengths are 3.06 Å. All Mn–Sb bond lengths are 2.65 Å. Rh is bonded in a 10-coordinate geometry to six equivalent Mn and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.65 Å. Sb is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSbRh by Materials Project

MnRhSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Sb atoms. All Mn–Rh bond lengths are 2.61 Å. All Mn–Sb bond lengths are 2.61 Å. Rh is bonded to four equivalent Mn and six equivalent Sb atoms to form distorted RhMn4Sb6 tetrahedra that share corners with four equivalent SbMn4Rh6 tetrahedra, corners with six equivalent RhMn4Sb6 tetrahedra, edges with six equivalent SbMn4Rh6 tetrahedra, and faces with twelve equivalent RhMn4Sb6 tetrahedra. All Rh–Sb bond lengths are 3.01 Å. Sb is bonded to four equivalent Mn and six equivalent Rh atoms to form distorted SbMn4Rh6 tetrahedra that share corners with four equivalent RhMn4Sb6 tetrahedra, corners with six equivalent SbMn4Rh6 tetrahedra, edges with six equivalent RhMn4Sb6 tetrahedra, and faces with twelve equivalent SbMn4Rh6 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdNiSb by Materials Project

GdNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Gd is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sb atoms. All Gd–Ni bond lengths are 2.77 Å. All Gd–Sb bond lengths are 3.20 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Gd and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.77 Å. Sb is bonded in a distorted q6 geometry to six equivalent Gd and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSbPd by Materials Project

ScPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Sc is bonded to four equivalent Pd and six equivalent Sb atoms to form a mixture of distorted corner and face-sharing ScSb6Pd4 tetrahedra. All Sc–Pd bond lengths are 2.76 Å. All Sc–Sb bond lengths are 3.19 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Sc and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.76 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Sc and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3Sb by Materials Project

Ti3Sb crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a 4-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.76 Å. There are two shorter (2.83 Å) and two longer (3.06 Å) Ti–Sb bond lengths. In the second Ti site, Ti is bonded in a 6-coordinate geometry to two equivalent Ti and four equivalent Sb atoms. Both Ti–Ti bond lengths are 2.63 Å. All Ti–Sb bond lengths are 2.77 Å. In the third Ti site, Ti is bonded in a distorted q6 geometry to ten Ti atoms. Both Ti–Ti bond lengths are 2.63 Å. Sb is bonded in a 10-coordinate geometry to ten Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSbRh2 by Materials Project

Rh2MnSb crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to eight equivalent Rh and four equivalent Sb atoms to form MnSb4Rh8 cuboctahedra that share corners with twelve equivalent MnSb4Rh8 cuboctahedra, edges with eight equivalent SbMn4Rh8 cuboctahedra, faces with four equivalent SbMn4Rh8 cuboctahedra, and faces with six equivalent MnSb4Rh8 cuboctahedra. All Mn–Rh bond lengths are 2.77 Å. All Mn–Sb bond lengths are 2.94 Å. Rh is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.77 Å. Sb is bonded to four equivalent Mn and eight equivalent Rh atoms to form SbMn4Rh8 cuboctahedra that share corners with twelve equivalent SbMn4Rh8 cuboctahedra, edges with eight equivalent MnSb4Rh8 cuboctahedra, faces with four equivalent MnSb4Rh8 cuboctahedra, and faces with six equivalent SbMn4Rh8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfCoSb by Materials Project

HfCoSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Hf is bonded to six equivalent Co and four equivalent Sb atoms to form a mixture of distorted face and corner-sharing HfCo6Sb4 tetrahedra. All Hf–Co bond lengths are 3.15 Å. All Hf–Sb bond lengths are 2.73 Å. Co is bonded in a 10-coordinate geometry to six equivalent Hf and four equivalent Sb atoms. All Co–Sb bond lengths are 2.73 Å. Sb is bonded in a body-centered cubic geometry to four equivalent Hf and four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbSbPd by Materials Project

YbPdSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Yb is bonded to four equivalent Pd and six equivalent Sb atoms to form a mixture of distorted corner and face-sharing YbSb6Pd4 tetrahedra. All Yb–Pd bond lengths are 2.87 Å. All Yb–Sb bond lengths are 3.32 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.87 Å. Sb is bonded in a distorted q6 geometry to six equivalent Yb and four equivalent Pd atoms.

36 MATERIALS SCIENCE↗