Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “Sb”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 577 records · Page 32
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Sr5(InSb3)2 by Materials Project

Sr5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb+2.67- atoms to form SrSb6 octahedra that share corners with five SrSb6 octahedra, corners with seven equivalent SrSb7 pentagonal bipyramids, edges with two equivalent SrSb6 octahedra, edges with two equivalent SrSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, a faceface with one SrSb6 octahedra, and a faceface with one SrSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 32–51°. There are one shorter (3.39 Å) and five longer (3.42 Å) Sr–Sb bond lengths. In the second Sr2+ site, Sr2+ is bonded to seven Sb+2.67- atoms to form SrSb7 pentagonal bipyramids that share corners with nine SrSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, edges with two equivalent SrSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two SrSb6 octahedra, and faces with three equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–49°. There are a spread of Sr–Sb bond distances ranging from 3.45–3.66 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.67- atoms to form SrSb6 octahedra that share corners with six equivalent SrSb6 octahedra, corners with four equivalent SrSb7 pentagonal bipyramids, corners with eight equivalent InSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, faces with two equivalent SrSb6 octahedra, and faces with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 32–51°. There are two shorter (3.36 Å) and four longer (3.39 Å) Sr–Sb bond lengths. In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four equivalent SrSb6 octahedra, corners with four equivalent SrSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four equivalent SrSb6 octahedra, and edges with two equivalent SrSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of In–Sb bond distances ranging from 2.88–3.07 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to six Sr2+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbSr6In pentagonal bipyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent In3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Sr2+, one In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.91 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(InSb3)2 by Materials Project

Ca5In2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to seven Sb+2.67- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with nine CaSb6 octahedra, corners with four equivalent InSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with two equivalent InSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 31–44°. There are a spread of Ca–Sb bond distances ranging from 3.29–3.69 Å. In the second Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with seven equivalent CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with four equivalent InSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 30–49°. There are a spread of Ca–Sb bond distances ranging from 3.25–3.30 Å. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with six equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with eight equivalent InSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two equivalent CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–49°. There are two shorter (3.15 Å) and four longer (3.24 Å) Ca–Sb bond lengths. In3+ is bonded to four Sb+2.67- atoms to form InSb4 tetrahedra that share corners with four equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with two equivalent InSb4 tetrahedra, edges with four equivalent CaSb6 octahedra, and edges with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 46–62°. There are a spread of In–Sb bond distances ranging from 2.86–2.98 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to six Ca2+, one In3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.91 Å. In the second Sb+2.67- site, Sb+2.67- is bonded to six Ca2+ and one In3+ atom to form a mixture of distorted corner, edge, and face-sharing SbCa6In pentagonal bipyramids. In the third Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(AlSb3)2 by Materials Project

Ca5Al2Sb6 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with five CaSb6 octahedra, corners with seven equivalent CaSb7 pentagonal bipyramids, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with four equivalent AlSb4 tetrahedra, a faceface with one CaSb6 octahedra, and a faceface with one CaSb7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 33–51°. There are a spread of Ca–Sb bond distances ranging from 3.16–3.23 Å. In the second Ca2+ site, Ca2+ is bonded to seven Sb+2.67- atoms to form distorted CaSb7 pentagonal bipyramids that share corners with nine CaSb6 octahedra, corners with four equivalent AlSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, edges with two equivalent CaSb7 pentagonal bipyramids, edges with two equivalent AlSb4 tetrahedra, faces with two CaSb6 octahedra, and faces with three equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Ca–Sb bond distances ranging from 3.26–3.51 Å. In the third Ca2+ site, Ca2+ is bonded to six Sb+2.67- atoms to form CaSb6 octahedra that share corners with six equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with eight equivalent AlSb4 tetrahedra, edges with two equivalent CaSb6 octahedra, faces with two equivalent CaSb6 octahedra, and faces with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 33–51°. There are two shorter (3.19 Å) and four longer (3.22 Å) Ca–Sb bond lengths. Al3+ is bonded to four Sb+2.67- atoms to form AlSb4 tetrahedra that share corners with four equivalent CaSb6 octahedra, corners with four equivalent CaSb7 pentagonal bipyramids, corners with two equivalent AlSb4 tetrahedra, edges with four equivalent CaSb6 octahedra, and edges with two equivalent CaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 44–62°. There are a spread of Al–Sb bond distances ranging from 2.71–2.83 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded to six Ca2+ and one Al3+ atom to form a mixture of distorted edge, corner, and face-sharing SbCa6Al pentagonal bipyramids. In the second Sb+2.67- site, Sb+2.67- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Ca2+, one Al3+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4Au(Xe2F11)2 by Materials Project

Xe4Au(Sb2F11)2 crystallizes in the tetragonal P4_32_12 space group. The structure is zero-dimensional and consists of eight Sb2F11 clusters and four Xe4Au clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.07 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Sb–F bond distances ranging from 1.89–2.11 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. 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. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In each Xe4Au cluster, there are three inequivalent Xe sites. In the first Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.82 Å. In the second Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.84 Å. In the third Xe site, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.77 Å. Au is bonded in a square co-planar geometry to four Xe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbF6 by Materials Project

SbF6 is Modderite structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four hydrofluoric acid molecules and four Sb2F11 clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.04 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Sb–F bond distances ranging from 1.89–2.14 Å. There are eleven 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. In the fourth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2XeF16 by Materials Project

XeF5Sb2F11 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Sb2F11 clusters and two XeF5 clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. There are eleven 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. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is four shorter (1.96 Å) and one longer (1.97 Å) Xe–F bond length. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the fourth F site, F is bonded in a single-bond geometry to one Xe atom. In the fifth F site, F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmVSb3 by Materials Project

SmVSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sm3+ is bonded in a 9-coordinate geometry to nine Sb+2.67- atoms. There are a spread of Sm–Sb bond distances ranging from 3.23–3.38 Å. V5+ is bonded to six Sb+2.67- atoms to form a mixture of edge, face, and corner-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are two shorter (2.71 Å) and four longer (2.74 Å) V–Sb bond lengths. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb+2.67- atoms. There are two shorter (3.02 Å) and two longer (3.14 Å) Sb–Sb bond lengths. In the second Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to one Sm3+, four equivalent V5+, and one Sb+2.67- atom. The Sb–Sb bond length is 3.19 Å. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four equivalent Sm3+, two equivalent V5+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyVSb3 by Materials Project

DyVSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Dy3+ is bonded in a 9-coordinate geometry to nine Sb+2.67- atoms. There are a spread of Dy–Sb bond distances ranging from 3.17–3.36 Å. V5+ is bonded to six Sb+2.67- atoms to form a mixture of corner, edge, and face-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–Sb bond distances ranging from 2.71–2.75 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to one Dy3+, four equivalent V5+, and one Sb+2.67- atom. The Sb–Sb bond length is 3.19 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four equivalent Dy3+, two equivalent V5+, and one Sb+2.67- atom. In the third Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to four equivalent Dy3+ and four equivalent Sb+2.67- atoms. There are two shorter (2.98 Å) and two longer (3.13 Å) Sb–Sb bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NbSb3O8 by Materials Project

NbSb3O8 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four equivalent SbO6 octahedra, a cornercorner with one SbO5 square pyramid, and an edgeedge with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Nb–O bond distances ranging from 1.92–2.11 Å. There are three inequivalent Sb+3.67+ sites. In the first Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four equivalent NbO6 octahedra and corners with three equivalent SbO5 square pyramids. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of Sb–O bond distances ranging from 1.97–2.08 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.05–2.64 Å. In the third Sb+3.67+ site, Sb+3.67+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one NbO6 octahedra, corners with three equivalent SbO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Sb–O bond distances ranging from 2.06–2.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Nb5+ and two Sb+3.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Sb+3.67+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nb5+ and two Sb+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSb3XeF23 by Materials Project

XeF5MnSb3F18 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four XeF5 clusters and one MnSb3F18 framework. In each XeF5 cluster, Xe is bonded in a square pyramidal geometry to five F atoms. There is one shorter (1.95 Å) and four longer (1.96 Å) Xe–F bond length. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one Xe atom. In the third F site, F is bonded in a single-bond geometry to one Xe atom. In the MnSb3F18 framework, Mn is bonded to six F atoms to form MnF6 octahedra that share corners with six SbF6 octahedra. The corner-sharing octahedra tilt angles range from 14–23°. There are four shorter (2.12 Å) and two longer (2.15 Å) Mn–F bond lengths. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Sb–F bond distances ranging from 1.89–1.97 Å. In the second Sb site, Sb is bonded to six F atoms to form SbF6 octahedra that share corners with two equivalent MnF6 octahedra. The corner-sharing octahedral tilt angles are 14°. There are a spread of Sb–F bond distances ranging from 1.88–1.96 Å. There are eleven 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. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a bent 150 degrees geometry to one Mn and one Sb atom. In the sixth F site, F is bonded in a linear geometry to one Mn and one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a bent 150 degrees geometry to one Mn and one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrVSb3 by Materials Project

PrVSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine Sb+2.67- atoms. There are a spread of Pr–Sb bond distances ranging from 3.28–3.40 Å. V5+ is bonded to six Sb+2.67- atoms to form a mixture of corner, edge, and face-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two shorter (2.73 Å) and four longer (2.75 Å) V–Sb bond lengths. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to four equivalent Pr3+ and four equivalent Sb+2.67- atoms. There are two shorter (3.05 Å) and two longer (3.15 Å) Sb–Sb bond lengths. In the second Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to one Pr3+, four equivalent V5+, and one Sb+2.67- atom. The Sb–Sb bond length is 3.21 Å. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four equivalent Pr3+, two equivalent V5+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Cd2Sb3 by Materials Project

Ba2Cd2Sb3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.67- atoms to form BaSb6 octahedra that share corners with six equivalent BaSb7 pentagonal bipyramids, corners with seven CdSb4 tetrahedra, edges with four equivalent BaSb6 octahedra, an edgeedge with one BaSb7 pentagonal bipyramid, edges with five CdSb4 tetrahedra, and a faceface with one BaSb7 pentagonal bipyramid. There are a spread of Ba–Sb bond distances ranging from 3.50–3.57 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb+2.67- atoms to form BaSb7 pentagonal bipyramids that share corners with six equivalent BaSb6 octahedra, corners with seven CdSb4 tetrahedra, an edgeedge with one BaSb6 octahedra, edges with four equivalent BaSb7 pentagonal bipyramids, edges with three CdSb4 tetrahedra, a faceface with one BaSb6 octahedra, and faces with three equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of Ba–Sb bond distances ranging from 3.59–3.78 Å. There are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form CdSb4 tetrahedra that share corners with three equivalent BaSb6 octahedra, corners with three equivalent BaSb7 pentagonal bipyramids, corners with four CdSb4 tetrahedra, edges with three equivalent BaSb6 octahedra, edges with two equivalent BaSb7 pentagonal bipyramids, and edges with two equivalent CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–52°. There are three shorter (2.95 Å) and one longer (3.03 Å) Cd–Sb bond lengths. In the second Cd2+ site, Cd2+ is bonded to four Sb+2.67- atoms to form CdSb4 tetrahedra that share corners with four equivalent BaSb6 octahedra, corners with four equivalent BaSb7 pentagonal bipyramids, corners with four CdSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, an edgeedge with one BaSb7 pentagonal bipyramid, and edges with three CdSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–57°. There are a spread of Cd–Sb bond distances ranging from 2.94–3.09 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to six Ba2+, one Cd2+, and one Sb+2.67- atom. The Sb–Sb bond length is 2.87 Å. In the second Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four Ba2+ and three Cd2+ atoms. In the third Sb+2.67- site, Sb+2.67- is bonded to three equivalent Ba2+ and four Cd2+ atoms to form distorted edge-sharing SbBa3Cd4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2AsAuXeF14 by Materials Project

XeAuAsF3Sb2F11 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four Sb2F11 clusters and four XeAuAsF3 clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sb–F bond distances ranging from 1.90–2.09 Å. There are eleven inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. 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. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In each XeAuAsF3 cluster, Xe is bonded in a single-bond geometry to one Au atom. The Xe–Au bond length is 2.67 Å. Au is bonded in a linear geometry to one Xe and one As atom. The Au–As bond length is 2.35 Å. As is bonded in a 4-coordinate geometry to one Au and three F atoms. All As–F bond lengths are 1.72 Å. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one As atom. In the second F site, F is bonded in a single-bond geometry to one As atom. In the third F site, F is bonded in a single-bond geometry to one As atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2XeClF11 by Materials Project

XeSb2ClF11 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of eight XeSb2ClF11 clusters. Xe is bonded in a linear geometry to one Cl and one F atom. The Xe–Cl bond length is 2.36 Å. The Xe–F bond length is 2.67 Å. There are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Sb–F bond distances ranging from 1.89–2.08 Å. Cl is bonded in a single-bond geometry to one Xe atom. There are eleven 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. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe and one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaVSb3 by Materials Project

LaVSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to nine Sb+2.67- atoms. There are a spread of La–Sb bond distances ranging from 3.32–3.41 Å. V5+ is bonded to six Sb+2.67- atoms to form a mixture of edge, face, and corner-sharing VSb6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–Sb bond distances ranging from 2.73–2.76 Å. There are three inequivalent Sb+2.67- sites. In the first Sb+2.67- site, Sb+2.67- is bonded in a 8-coordinate geometry to four equivalent La3+ and four equivalent Sb+2.67- atoms. There are two shorter (3.08 Å) and two longer (3.16 Å) Sb–Sb bond lengths. In the second Sb+2.67- site, Sb+2.67- is bonded in a 5-coordinate geometry to one La3+, four equivalent V5+, and one Sb+2.67- atom. The Sb–Sb bond length is 3.24 Å. In the third Sb+2.67- site, Sb+2.67- is bonded in a 7-coordinate geometry to four equivalent La3+, two equivalent V5+, and one Sb+2.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb2XeF13 by Materials Project

XeF2Sb2F11 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Sb2F11 clusters and two XeF2 clusters. In each Sb2F11 cluster, there are two inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–F bond distances ranging from 1.90–2.08 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–F bond distances ranging from 1.90–2.06 Å. There are eleven 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. In the fourth F site, F is bonded in a single-bond geometry to one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a linear geometry to two Sb atoms. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a single-bond geometry to one Sb atom. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.03 Å. F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Sb4 by Materials Project

Ba5Sb4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted face, edge, and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of Ba–Sb bond distances ranging from 3.52–3.87 Å. In the second Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of distorted face, edge, and corner-sharing BaSb6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 37–45°. There are a spread of Ba–Sb bond distances ranging from 3.52–3.91 Å. In the third Ba2+ site, Ba2+ is bonded to six Sb+2.50- atoms to form a mixture of face and corner-sharing BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 57–58°. There are a spread of Ba–Sb bond distances ranging from 3.57–3.72 Å. There are three inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.50- atom. The Sb–Sb bond length is 2.93 Å. In the second Sb+2.50- site, Sb+2.50- is bonded to seven Ba2+ atoms to form a mixture of distorted edge and corner-sharing SbBa7 pentagonal bipyramids. In the third Sb+2.50- site, Sb+2.50- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2GaSb2 by Materials Project

Cs2GaSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to two Sb+2.50- atoms. There are one shorter (3.88 Å) and one longer (4.02 Å) Cs–Sb bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five Sb+2.50- atoms. There are a spread of Cs–Sb bond distances ranging from 3.89–4.07 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are a spread of Ga–Sb bond distances ranging from 2.61–2.65 Å. In the second Ga3+ site, Ga3+ is bonded in a trigonal planar geometry to three Sb+2.50- atoms. There are a spread of Ga–Sb bond distances ranging from 2.61–2.65 Å. There are four inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six Cs1+ and two Ga3+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ga3+ atom. In the third Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to four Cs1+ and two Ga3+ atoms. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one Ga3+ atom.

36 MATERIALS SCIENCE↗