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DOE OSTI2020

Materials Data on LaSb2Pd by Materials Project

LaPdSb2 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 (3.39 Å) and four longer (3.41 Å) La–Sb bond lengths. Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of corner and edge-sharing PdSb4 tetrahedra. All Pd–Sb bond lengths are 2.71 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 3.23 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 Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sb5C2S2N2(OF3)3 by Materials Project

Na2C2Sb5N2S2(OF3)3 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Na2C2Sb5N2S2(OF3)3 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.29–2.97 Å. In the second Na1+ site, Na1+ is bonded to six F1- atoms to form distorted edge-sharing NaF6 octahedra. There are a spread of Na–F bond distances ranging from 2.28–2.58 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.20 Å. The C–S bond length is 1.61 Å. In the second C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.62 Å. There are five inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Sb–O bond length is 2.23 Å. There are a spread of Sb–F bond distances ranging from 2.00–2.53 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two F1- atoms. There are one shorter (2.01 Å) and one longer (2.28 Å) Sb–O bond lengths. There are one shorter (2.02 Å) and one longer (2.08 Å) Sb–F bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one F1- atom. There are a spread of Sb–O bond distances ranging from 2.05–2.32 Å. The Sb–F bond length is 2.02 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to one N3-, two O2-, and one F1- atom. The Sb–N bond length is 2.45 Å. There are one shorter (2.03 Å) and one longer (2.10 Å) Sb–O bond lengths. The Sb–F bond length is 1.98 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to one N3-, one O2-, and two F1- atoms. The Sb–N bond length is 2.41 Å. The Sb–O bond length is 2.01 Å. There are one shorter (2.01 Å) and one longer (2.06 Å) Sb–F bond lengths. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one Sb3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to one C4+ and one Sb3+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. In the second S2- site, S2- is bonded in a single-bond geometry to one C4+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are nine inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two Na1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to one Na1+ and two equivalent Sb3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Na1+ and one Sb3+ atom. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one Sb3+ atom. In the seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one Sb3+ atom. In the eighth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to two Na1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmSb2Pd by Materials Project

SmPdSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.30 Å) and four longer (3.33 Å) Sm–Sb bond lengths. Pd2+ is bonded to four equivalent Sb+2.50- atoms to form a mixture of corner and edge-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 Sm3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.19 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyNiSb2 by Materials Project

DyNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.22 Å) and four longer (3.25 Å) Dy–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 Dy3+ 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 Dy3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3SbAs2 by Materials Project

Cr3SbAs2 is Caswellsilverite-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to one Sb3- and five As3- atoms to form a mixture of edge, corner, and face-sharing CrSbAs5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Cr–Sb bond length is 2.72 Å. There are a spread of Cr–As bond distances ranging from 2.47–2.60 Å. In the second Cr3+ site, Cr3+ is bonded to two Sb3- and four As3- atoms to form a mixture of edge, corner, and face-sharing CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are one shorter (2.62 Å) and one longer (2.66 Å) Cr–Sb bond lengths. There are two shorter (2.60 Å) and two longer (2.61 Å) Cr–As bond lengths. In the third Cr3+ site, Cr3+ is bonded to one Sb3- and five As3- atoms to form CrSbAs5 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb2As4 octahedra, and faces with two CrSbAs5 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. The Cr–Sb bond length is 2.68 Å. There are a spread of Cr–As bond distances ranging from 2.47–2.62 Å. In the fourth Cr3+ site, Cr3+ is bonded to one Sb3- and five As3- atoms to form CrSbAs5 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb2As4 octahedra, and faces with two CrSbAs5 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Cr–Sb bond length is 2.68 Å. There are a spread of Cr–As bond distances ranging from 2.55–2.63 Å. In the fifth Cr3+ site, Cr3+ is bonded to two Sb3- and four As3- atoms to form CrSb2As4 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb4As2 octahedra, and faces with two CrSbAs5 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are one shorter (2.58 Å) and one longer (2.64 Å) Cr–Sb bond lengths. There are two shorter (2.60 Å) and two longer (2.61 Å) Cr–As bond lengths. In the sixth Cr3+ site, Cr3+ is bonded to one Sb3- and five As3- atoms to form a mixture of edge, corner, and face-sharing CrSbAs5 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. The Cr–Sb bond length is 2.68 Å. There are three shorter (2.56 Å) and two longer (2.62 Å) Cr–As bond lengths. In the seventh Cr3+ site, Cr3+ is bonded to two equivalent Sb3- and four As3- atoms to form distorted CrSb2As4 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSbAs5 octahedra, and faces with two CrSb4As2 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Cr–Sb bond lengths are 2.66 Å. There are a spread of Cr–As bond distances ranging from 2.48–2.78 Å. In the eighth Cr3+ site, Cr3+ is bonded to four Sb3- and two As3- atoms to form distorted CrSb4As2 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSbAs5 octahedra, and faces with two CrSb4As2 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.61 Å) and two longer (2.65 Å) Cr–Sb bond lengths. There are one shorter (2.47 Å) and one longer (2.78 Å) Cr–As bond lengths. In the ninth Cr3+ site, Cr3+ is bonded to two equivalent Sb3- and four As3- atoms to form distorted CrSb2As4 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb2As4 octahedra, and faces with two CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. Both Cr–Sb bond lengths are 2.66 Å. There are a spread of Cr–As bond distances ranging from 2.47–2.74 Å. In the tenth Cr3+ site, Cr3+ is bonded to four Sb3- and two As3- atoms to form distorted CrSb4As2 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb4As2 octahedra, and faces with two CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are two shorter (2.61 Å) and two longer (2.66 Å) Cr–Sb bond lengths. There are one shorter (2.50 Å) and one longer (2.77 Å) Cr–As bond lengths. In the eleventh Cr3+ site, Cr3+ is bonded to two equivalent Sb3- and four As3- atoms to form CrSb2As4 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSb2As4 octahedra, and faces with two CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. Both Cr–Sb bond lengths are 2.72 Å. There are a spread of Cr–As bond distances ranging from 2.51–2.66 Å. In the twelfth Cr3+ site, Cr3+ is bonded to two equivalent Sb3- and four As3- atoms to form CrSb2As4 octahedra that share corners with twelve CrSbAs5 octahedra, edges with six CrSbAs5 octahedra, and faces with two CrSb2As4 octahedra. The corner-sharing octahedra tilt angles range from 45–54°. Both Cr–Sb bond lengths are 2.69 Å. There are a spread of Cr–As bond distances ranging from 2.51–2.65 Å. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the second Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the third Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the fourth Sb3- site, Sb3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. There are eight inequivalent As3- sites. In the first As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the third As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the fourth As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the fifth As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the sixth As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the seventh As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms. In the eighth As3- site, As3- is bonded in a 6-coordinate geometry to six Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb3O14 by Materials Project

(Sb3O11)2(O2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional and consists of two hydrogen peroxide molecules, two water molecules, and one Sb3O11 framework. In the Sb3O11 framework, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six O atoms to form corner-sharing SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.93–2.22 Å. In the second Sb site, Sb is bonded to five O atoms to form SbO5 trigonal bipyramids that share corners with three equivalent SbO6 octahedra and an edgeedge with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–64°. There are a spread of Sb–O bond distances ranging from 1.89–2.16 Å. There are six inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.40 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to two Sb atoms. In the third O site, O is bonded in a single-bond geometry to one Sb atom. In the fourth O site, O is bonded in a water-like geometry to one Sb and one O atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to three Sb atoms. In the sixth O site, O is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3TiSb5 by Materials Project

Nd3TiSb5 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 3.18–3.44 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 Nd3+ and two equivalent Ti4+ atoms to form a mixture of distorted corner, edge, and face-sharing SbNd5Ti2 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 3.15 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCoSb2 by Materials Project

LaCoSb2 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 (3.32 Å) and four longer (3.38 Å) La–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 La3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.11 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 Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3ZrSb5 by Materials Project

Sm3ZrSb5 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 3.20–3.35 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 Sm3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge, corner, and face-sharing SbSm5Zr2 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↗
DOE OSTI2020

Materials Data on SmNiSb2 by Materials Project

SmNiSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.27 Å) and four longer (3.31 Å) Sm–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 Sm3+ and four equivalent Sb+2.50- atoms. All Sb–Sb bond lengths are 3.11 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3TiSb5 by Materials Project

Ce3TiSb5 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 3.15–3.36 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 Ce3+ and two equivalent Ti4+ atoms to form a mixture of distorted edge, face, and corner-sharing SbCe5Ti2 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 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmCoSb2 by Materials Project

SmCoSb2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Sb+2.50- atoms. There are four shorter (3.26 Å) and four longer (3.31 Å) Sm–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 Sm3+ 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 Sm3+ and four equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
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↗