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DOE OSTI2020

Materials Data on CeCoSb2 by Materials Project

CeCoSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.22 Å) and four longer (3.36 Å) Ce–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 2.58 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 Ce3+ 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 Ce3+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3TiSb5 by Materials Project

Sm3TiSb5 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 3.16–3.39 Å. Ti4+ is bonded to six equivalent Sb+2.60- atoms to form face-sharing TiSb6 octahedra. All Ti–Sb bond lengths are 2.86 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 Ti4+ atoms to form a mixture of distorted edge, face, and corner-sharing SbSm5Ti2 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 3.13 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Phonon Spectroscopy in Antimony and Tellurium Oxides

α-Sb 2 O 3 (senarmontite), β-Sb 2 O 3 (valentinite), and α-TeO 2 (paratellurite) are compounds with pronounced stereochemically active Sb and Te lone pairs. The vibrational and lattice properties of each have been previously studied but often lead to incomplete or unreliable results due to modes being inactive in infrared or Raman spectroscopy. Here in this paper, we present a study of the relationship between bonding and lattice dynamics of these compounds. Mössbauer spectroscopy is used to study the structure of Sb in α-Sb 2 O 3 and β-Sb 2 O 3 , whereas the vibrational modes of Sb and Te for each oxide are investigated using nuclear inelastic scattering, and further information on O vibrational modes is obtained using inelastic neutron scattering. Additionally, vibrational frequencies obtained by density functional theory (DFT) calculations are compared with experimental results in order to assess the validity of the utilized functional. Good agreement was found between DFT-calculated and experimental density of phonon states with a 7% scaling factor. The Sb–O–Sb wagging mode of α-Sb 2 O 3 whose frequency was not clear in most previous studies is experimentally observed for the first time at ~340 cm -1 . Softer lattice vibrational modes occur in orthorhombic β-Sb 2 O 3 compared to cubic α-Sb 2 O 3 , indicating that the antimony bonds are weakened upon transforming from the molecular α phase to the layer-chained β structure. The resulting vibrational entropy increase of 0.45 ± 0.1 kB/Sb 2 O 3 at 880 K accounts for about half of the α–β transition entropy. The comparison of experimental and theoretical approaches presented here provides a detailed picture of the lattice dynamics in these oxides beyond the zone center and shows that the accuracy of DFT is sufficient for future calculations of similar material structures.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

Materials Data on Sb2Ir by Materials Project

IrSb2 is Marcasite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir5+ is bonded to six Sb+2.50- atoms to form a mixture of edge and corner-sharing IrSb6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ir–Sb bond distances ranging from 2.63–2.72 Å. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to three equivalent Ir5+ and one Sb+2.50- atom. The Sb–Sb bond length is 2.89 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 4-coordinate geometry to three equivalent Ir5+ and one Sb+2.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2NdSb2 by Materials Project

Li2NdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Sb+2.50- atoms. There are one shorter (2.54 Å) and four longer (2.67 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing LiSb4 tetrahedra. All Li–Sb bond lengths are 2.83 Å. Nd3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.44 Å) and four longer (3.52 Å) Nd–Sb bond lengths. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to five Li1+ and four equivalent Nd3+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded to four equivalent Li1+ and four equivalent Nd3+ atoms to form a mixture of distorted edge and face-sharing SbLi4Nd4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CeSb2 by Materials Project

Li2CeSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Sb+2.50- atoms. There are one shorter (2.56 Å) and four longer (2.68 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of corner and edge-sharing LiSb4 tetrahedra. All Li–Sb bond lengths are 2.83 Å. Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.45 Å) and four longer (3.53 Å) Ce–Sb bond lengths. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to five Li1+ and four equivalent Ce3+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded to four equivalent Li1+ and four equivalent Ce3+ atoms to form a mixture of distorted edge and face-sharing SbLi4Ce4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSb2 by Materials Project

BaSb2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–4.08 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ba–Sb bond distances ranging from 3.58–3.98 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten Sb1- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–4.08 Å. There are six inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the second Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the third Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.97 Å. In the fourth Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb1- atoms. Both Sb–Sb bond lengths are 2.94 Å. In the fifth Sb1- site, Sb1- is bonded in a 6-coordinate geometry to four Ba2+ and two equivalent Sb1- atoms. In the sixth Sb1- site, Sb1- is bonded in a 8-coordinate geometry to six Ba2+ and two equivalent Sb1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2PrSb2 by Materials Project

Li2PrSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Sb+2.50- atoms. There are one shorter (2.56 Å) and four longer (2.68 Å) Li–Sb bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of edge and corner-sharing LiSb4 tetrahedra. All Li–Sb bond lengths are 2.83 Å. Pr3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.46 Å) and four longer (3.53 Å) Pr–Sb bond lengths. There are two inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to five Li1+ and four equivalent Pr3+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded to four equivalent Li1+ and four equivalent Pr3+ atoms to form a mixture of distorted edge and face-sharing SbLi4Pr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO2 by Materials Project

SbO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.60 Å. In the second Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 44–45°. There are a spread of Sb–O bond distances ranging from 1.98–2.05 Å. There are four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the second O site, O is bonded in a 3-coordinate geometry to three Sb atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMnSb2 by Materials Project

BaMnSb2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. All Ba–Sb bond lengths are 3.62 Å. Mn2+ is bonded to four Sb2- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.75 Å. There are eight inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. In the third Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.17 Å. In the fourth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four equivalent Sb2- atoms. In the fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. All Sb–Ba bond lengths are 3.62 Å. All Sb–Mn bond lengths are 2.75 Å. In the sixth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four equivalent Ba2+ and four equivalent Mn2+ atoms. All Sb–Mn bond lengths are 2.75 Å. In the seventh Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four equivalent Ba2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.17 Å. In the eighth Sb2- site, Sb2- is bonded in a distorted body-centered cubic geometry to four equivalent Ba2+ and four equivalent Sb2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3Cu2Sb3 by Materials Project

U3Cu2Sb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to six Sb atoms to form a mixture of distorted edge and corner-sharing USb6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (3.10 Å) and three longer (3.13 Å) U–Sb bond lengths. In the second U site, U is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Sb atoms. All U–Cu bond lengths are 2.91 Å. All U–Sb bond lengths are 3.26 Å. Cu is bonded in a 10-coordinate geometry to three equivalent U and three equivalent Sb atoms. All Cu–Sb bond lengths are 2.62 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to six U and three equivalent Cu atoms. In the second Sb site, Sb is bonded to six equivalent U atoms to form edge-sharing SbU6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr9(SbO)5 by Materials Project

Pr9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Sb and four O atoms. There are one shorter (3.45 Å) and one longer (3.54 Å) Pr–Sb bond lengths. There are a spread of Pr–O bond distances ranging from 2.30–2.57 Å. In the second Pr site, Pr is bonded in a distorted single-bond geometry to five Sb and one O atom. There are one shorter (3.30 Å) and four longer (3.31 Å) Pr–Sb bond lengths. The Pr–O bond length is 2.46 Å. In the third Pr site, Pr is bonded in a distorted single-bond geometry to five Sb and one O atom. There are a spread of Pr–Sb bond distances ranging from 3.25–3.33 Å. The Pr–O bond length is 2.39 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to five Pr atoms to form SbPr5 square pyramids that share corners with four equivalent OPr4 tetrahedra and a cornercorner with one OPr5 trigonal bipyramid. In the second Sb site, Sb is bonded in a 7-coordinate geometry to seven Pr atoms. There are two inequivalent O sites. In the first O site, O is bonded to five Pr atoms to form distorted OPr5 trigonal bipyramids that share a cornercorner with one SbPr5 square pyramid, corners with four equivalent OPr4 tetrahedra, and edges with four equivalent OPr4 tetrahedra. In the second O site, O is bonded to four Pr atoms to form OPr4 tetrahedra that share a cornercorner with one SbPr5 square pyramid, corners with four equivalent OPr4 tetrahedra, a cornercorner with one OPr5 trigonal bipyramid, an edgeedge with one OPr4 tetrahedra, and an edgeedge with one OPr5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy9(SbO)5 by Materials Project

Dy9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a distorted single-bond geometry to five Sb and one O atom. There are one shorter (3.14 Å) and four longer (3.16 Å) Dy–Sb bond lengths. The Dy–O bond length is 2.34 Å. In the second Dy site, Dy is bonded in a distorted single-bond geometry to five Sb and one O atom. There are a spread of Dy–Sb bond distances ranging from 3.09–3.18 Å. The Dy–O bond length is 2.28 Å. In the third Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Sb and four O atoms. There are one shorter (3.31 Å) and one longer (3.38 Å) Dy–Sb bond lengths. There are a spread of Dy–O bond distances ranging from 2.19–2.45 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to seven Dy atoms. In the second Sb site, Sb is bonded to five Dy atoms to form SbDy5 square pyramids that share corners with four equivalent ODy4 tetrahedra and a cornercorner with one ODy5 trigonal bipyramid. There are two inequivalent O sites. In the first O site, O is bonded to five Dy atoms to form distorted ODy5 trigonal bipyramids that share a cornercorner with one SbDy5 square pyramid, corners with four equivalent ODy4 tetrahedra, and edges with four equivalent ODy4 tetrahedra. In the second O site, O is bonded to four Dy atoms to form ODy4 tetrahedra that share a cornercorner with one SbDy5 square pyramid, corners with four equivalent ODy4 tetrahedra, a cornercorner with one ODy5 trigonal bipyramid, an edgeedge with one ODy4 tetrahedra, and an edgeedge with one ODy5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb9(SbO)5 by Materials Project

Tb9(SbO)5 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a distorted single-bond geometry to five Sb and one O atom. There are a spread of Tb–Sb bond distances ranging from 3.11–3.19 Å. The Tb–O bond length is 2.29 Å. In the second Tb site, Tb is bonded in a distorted single-bond geometry to five Sb and one O atom. There are one shorter (3.16 Å) and four longer (3.18 Å) Tb–Sb bond lengths. The Tb–O bond length is 2.36 Å. In the third Tb site, Tb is bonded in a 4-coordinate geometry to two equivalent Sb and four O atoms. There are one shorter (3.32 Å) and one longer (3.40 Å) Tb–Sb bond lengths. There are a spread of Tb–O bond distances ranging from 2.21–2.46 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded in a 5-coordinate geometry to seven Tb atoms. In the second Sb site, Sb is bonded to five Tb atoms to form SbTb5 square pyramids that share corners with four equivalent OTb4 tetrahedra and a cornercorner with one OTb5 trigonal bipyramid. There are two inequivalent O sites. In the first O site, O is bonded to four Tb atoms to form OTb4 tetrahedra that share a cornercorner with one SbTb5 square pyramid, corners with four equivalent OTb4 tetrahedra, a cornercorner with one OTb5 trigonal bipyramid, an edgeedge with one OTb4 tetrahedra, and an edgeedge with one OTb5 trigonal bipyramid. In the second O site, O is bonded to five Tb atoms to form distorted OTb5 trigonal bipyramids that share a cornercorner with one SbTb5 square pyramid, corners with four equivalent OTb4 tetrahedra, and edges with four equivalent OTb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti3FeSb2(PO4)6 by Materials Project

Ti3FeSb2(PO4)6 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.98 Å) and three longer (2.09 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.92 Å) and three longer (2.09 Å) Ti–O bond lengths. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.95 Å) and three longer (2.13 Å) Ti–O bond lengths. Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.24 Å) Fe–O bond lengths. There are two inequivalent Sb+1.50+ sites. In the first Sb+1.50+ site, Sb+1.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.21 Å) and three longer (2.50 Å) Sb–O bond lengths. In the second Sb+1.50+ site, Sb+1.50+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are three shorter (2.34 Å) and three longer (2.42 Å) Sb–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–49°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–45°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb+1.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Sb+1.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Fe3+, one Sb+1.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, one Sb+1.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SbAu)2 by Materials Project

Ba(AuSb)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Ba2+ is bonded in a 1-coordinate geometry to eight Au1- and two equivalent Sb atoms. There are a spread of Ba–Au bond distances ranging from 3.45–4.01 Å. Both Ba–Sb bond lengths are 3.63 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a 10-coordinate geometry to four equivalent Ba2+, two equivalent Au1-, and four equivalent Sb atoms. Both Au–Au bond lengths are 3.09 Å. There are one shorter (2.86 Å) and three longer (2.87 Å) Au–Sb bond lengths. In the second Au1- site, Au1- is bonded in a 9-coordinate geometry to four equivalent Ba2+ and five Sb atoms. There are a spread of Au–Sb bond distances ranging from 2.75–2.94 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to four equivalent Au1- atoms to form a mixture of corner and edge-sharing SbAu4 tetrahedra. In the second Sb site, Sb is bonded in a 5-coordinate geometry to two equivalent Ba2+ and five Au1- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf5Sb9 by Materials Project

Hf5Sb9 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb+2.22- atoms. There are a spread of Hf–Sb bond distances ranging from 3.03–3.09 Å. In the second Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb+2.22- atoms. There are a spread of Hf–Sb bond distances ranging from 2.91–3.21 Å. There are three inequivalent Sb+2.22- sites. In the first Sb+2.22- site, Sb+2.22- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second Sb+2.22- site, Sb+2.22- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the third Sb+2.22- site, Sb+2.22- is bonded in a 5-coordinate geometry to five Hf4+ atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Cs2SbCl6 by Materials Project

Cs2SbCl6 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cs is bonded to twelve Cl atoms to form distorted CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four SbCl6 octahedra. There are a spread of Cs–Cl bond distances ranging from 3.61–4.00 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.44 Å. In the second Sb site, Sb is bonded to six Cl atoms to form SbCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All Sb–Cl bond lengths are 2.66 Å. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to four equivalent Cs and one Sb atom. In the second Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of edge, corner, and face-sharing ClCs4Sb square pyramids. In the third Cl site, Cl is bonded in a distorted single-bond geometry to four equivalent Cs and one Sb atom. In the fourth Cl site, Cl is bonded to four equivalent Cs and one Sb atom to form a mixture of distorted edge, corner, and face-sharing ClCs4Sb square pyramids.

36 MATERIALS SCIENCE↗