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At least 1,207 records · Page 67
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DOE OSTI2020

Materials Data on ZrNi2Sb by Materials Project

ZrNi2Sb crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight equivalent Ni and six equivalent Sb atoms. There are six shorter (2.76 Å) and two longer (2.87 Å) Zr–Ni bond lengths. All Zr–Sb bond lengths are 3.21 Å. Ni is bonded in a 8-coordinate geometry to four equivalent Zr, one Ni, and three equivalent Sb atoms. The Ni–Ni bond length is 2.56 Å. All Ni–Sb bond lengths are 2.57 Å. Sb is bonded to six equivalent Zr and six equivalent Ni atoms to form a mixture of distorted corner and face-sharing SbZr6Ni6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSbPd2 by Materials Project

Pd2MnSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a body-centered cubic geometry to eight equivalent Pd and six equivalent Sb atoms. All Mn–Pd bond lengths are 2.81 Å. All Mn–Sb bond lengths are 3.24 Å. Pd is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Pd–Sb bond lengths are 2.81 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNiSb by Materials Project

TbNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sb atoms. All Tb–Ni bond lengths are 2.76 Å. All Tb–Sb bond lengths are 3.19 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.76 Å. Sb is bonded in a distorted q6 geometry to six equivalent Tb and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In10Sb9Te by Materials Project

In10Sb9Te is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent In+2.90+ sites. In the first In+2.90+ site, In+2.90+ is bonded to six Sb3- atoms to form a mixture of edge and corner-sharing InSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Sb bond distances ranging from 3.05–3.11 Å. In the second In+2.90+ site, In+2.90+ is bonded to five Sb3- and one Te2- atom to form a mixture of edge and corner-sharing InSb5Te octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Sb bond distances ranging from 3.05–3.09 Å. The In–Te bond length is 3.08 Å. In the third In+2.90+ site, In+2.90+ is bonded to six Sb3- atoms to form a mixture of edge and corner-sharing InSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Sb bond distances ranging from 3.07–3.11 Å. In the fourth In+2.90+ site, In+2.90+ is bonded to five Sb3- and one Te2- atom to form a mixture of edge and corner-sharing InSb5Te octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Sb bond distances ranging from 3.05–3.09 Å. The In–Te bond length is 3.11 Å. In the fifth In+2.90+ site, In+2.90+ is bonded to five Sb3- and one Te2- atom to form InSb5Te octahedra that share corners with six InSb5Te octahedra and edges with twelve InSb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of In–Sb bond distances ranging from 3.04–3.09 Å. The In–Te bond length is 3.12 Å. There are five inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to six In+2.90+ atoms to form SbIn6 octahedra that share corners with six SbIn6 octahedra, an edgeedge with one TeIn6 octahedra, and edges with eleven SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the second Sb3- site, Sb3- is bonded to six In+2.90+ atoms to form SbIn6 octahedra that share corners with six SbIn6 octahedra, edges with two equivalent TeIn6 octahedra, and edges with ten SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third Sb3- site, Sb3- is bonded to six In+2.90+ atoms to form SbIn6 octahedra that share a cornercorner with one TeIn6 octahedra, corners with five SbIn6 octahedra, an edgeedge with one TeIn6 octahedra, and edges with eleven SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth Sb3- site, Sb3- is bonded to six In+2.90+ atoms to form SbIn6 octahedra that share corners with two equivalent TeIn6 octahedra, corners with four SbIn6 octahedra, an edgeedge with one TeIn6 octahedra, and edges with eleven SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth Sb3- site, Sb3- is bonded to six In+2.90+ atoms to form SbIn6 octahedra that share corners with six SbIn6 octahedra, edges with two equivalent TeIn6 octahedra, and edges with ten SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. Te2- is bonded to six In+2.90+ atoms to form TeIn6 octahedra that share corners with six SbIn6 octahedra and edges with twelve SbIn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNiSb by Materials Project

TmNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tm is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sb atoms. All Tm–Ni bond lengths are 2.72 Å. All Tm–Sb bond lengths are 3.15 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.72 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Tm and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbZrSb by Materials Project

TbZrSb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Tb is bonded in a 5-coordinate geometry to five equivalent Sb atoms. There are four shorter (3.12 Å) and one longer (3.19 Å) Tb–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 Tb and four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoNiSb by Materials Project

HoNiSb 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 four equivalent Ni and six equivalent Sb atoms. All Ho–Ni bond lengths are 2.74 Å. All Ho–Sb bond lengths are 3.17 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.74 Å. Sb is bonded in a distorted q6 geometry to six equivalent Ho and four equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy6FeSb2 by Materials Project

FeDy6Sb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Sb atoms. Both Dy–Fe bond lengths are 2.83 Å. Both Dy–Sb bond lengths are 3.23 Å. In the second Dy site, Dy is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Dy–Fe bond length is 3.28 Å. All Dy–Sb bond lengths are 3.26 Å. Fe is bonded in a 9-coordinate geometry to nine Dy atoms. Sb is bonded in a 9-coordinate geometry to nine Dy atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho6FeSb2 by Materials Project

Ho6FeSb2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 4-coordinate geometry to two equivalent Fe and two equivalent Sb atoms. Both Ho–Fe bond lengths are 2.82 Å. Both Ho–Sb bond lengths are 3.21 Å. In the second Ho site, Ho is bonded in a 5-coordinate geometry to one Fe and four equivalent Sb atoms. The Ho–Fe bond length is 3.25 Å. All Ho–Sb bond lengths are 3.25 Å. Fe is bonded in a 9-coordinate geometry to nine Ho atoms. Sb is bonded in a 9-coordinate geometry to nine Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyNiSb by Materials Project

DyNiSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Dy is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Sb atoms. All Dy–Ni bond lengths are 2.75 Å. All Dy–Sb bond lengths are 3.17 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Dy and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.75 Å. Sb is bonded in a distorted q6 geometry to six equivalent Dy and four equivalent Ni 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 to four equivalent Rh and six equivalent Sb atoms to form a mixture of distorted corner and face-sharing MnSb6Rh4 tetrahedra. All Mn–Rh bond lengths are 2.65 Å. All Mn–Sb bond lengths are 3.05 Å. Rh is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Rh–Sb bond lengths are 2.65 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Mn and four equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbClO by Materials Project

SbOCl crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Sb3+ sites. In the first 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 1.99–2.29 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to two O2- and two Cl1- atoms. There are one shorter (2.00 Å) and one longer (2.06 Å) Sb–O bond lengths. There are one shorter (2.43 Å) and one longer (2.97 Å) Sb–Cl bond lengths. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to two O2- and two Cl1- atoms. There are one shorter (2.03 Å) and one longer (2.06 Å) Sb–O bond lengths. There are one shorter (2.42 Å) and one longer (3.00 Å) Sb–Cl bond lengths. There are three 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 trigonal planar geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Sb3+ atom. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSbRu by Materials Project

NbRuSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nb is bonded to four equivalent Ru and six equivalent Sb atoms to form a mixture of distorted face and corner-sharing NbSb6Ru4 tetrahedra. All Nb–Ru bond lengths are 2.69 Å. All Nb–Sb bond lengths are 3.10 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Nb and four equivalent Sb atoms. All Ru–Sb bond lengths are 2.69 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Nb and four equivalent Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyZrSb by Materials Project

DyZrSb crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy is bonded to five equivalent Sb atoms to form a mixture of distorted edge and corner-sharing DySb5 trigonal bipyramids. There are four shorter (3.11 Å) and one longer (3.17 Å) Dy–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 Dy and four equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnNi2Sb by Materials Project

Ni2MnSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Ni and six equivalent Sb atoms. All Mn–Ni bond lengths are 2.62 Å. All Mn–Sb bond lengths are 3.03 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Ni–Sb bond lengths are 2.62 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Nd6Sb(TeO8)3 by Materials Project

Li6Nd6Sb(TeO8)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There is three shorter (1.95 Å) and one longer (1.96 Å) Li–O bond length. In the second Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with four TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. All Li–O bond lengths are 1.95 Å. In the third Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three TeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Li–O bond distances ranging from 1.94–1.96 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent SbO6 octahedra and corners with two equivalent TeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There is two shorter (1.95 Å) and two longer (1.96 Å) Li–O bond length. There are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.58 Å. In the second Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.60 Å. In the third Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.59 Å. In the fourth Nd site, Nd is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.59 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six LiO4 tetrahedra. There are two shorter (2.01 Å) and four longer (2.02 Å) Sb–O bond lengths. There are three inequivalent Te sites. In the first Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. In the second Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. In the third Te site, Te is bonded to six O atoms to form TeO6 octahedra that share corners with six LiO4 tetrahedra. All Te–O bond lengths are 1.96 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the second O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the third O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the fourth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the fifth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the seventh O site, O is bonded to one Li, two Nd, and one Sb atom to form a mixture of distorted edge and corner-sharing OLiNd2Sb tetrahedra. In the eighth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the tenth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Te atom. In the eleventh O site, O is bonded to one Li, two Nd, and one Sb atom to form a mixture of distorted edge and corner-sharing OLiNd2Sb tetrahedra. In the twelfth O site, O is bonded in a 4-coordinate geometry to one Li, two Nd, and one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnCo2Sb by Materials Project

Co2MnSb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mn is bonded in a distorted body-centered cubic geometry to eight equivalent Co and six equivalent Sb atoms. All Mn–Co bond lengths are 2.61 Å. All Mn–Sb bond lengths are 3.01 Å. Co is bonded in a body-centered cubic geometry to four equivalent Mn and four equivalent Sb atoms. All Co–Sb bond lengths are 2.61 Å. Sb is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbAsPd5 by Materials Project

Pd5SbAs crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to four equivalent Pd, two equivalent Sb, and two equivalent As atoms. All Pd–Pd bond lengths are 2.90 Å. Both Pd–Sb bond lengths are 2.97 Å. Both Pd–As bond lengths are 2.46 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to six equivalent Pd and three equivalent Sb atoms. All Pd–Sb bond lengths are 2.73 Å. Sb is bonded to twelve Pd atoms to form SbPd12 cuboctahedra that share edges with six equivalent AsPd6 octahedra and faces with six equivalent SbPd12 cuboctahedra. As is bonded to six equivalent Pd atoms to form AsPd6 octahedra that share corners with six equivalent AsPd6 octahedra and edges with six equivalent SbPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 54°.

36 MATERIALS SCIENCE↗