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 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on PrCoSb3 by Materials Project

PrCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Pr–Sb bond distances ranging from 3.24–3.36 Å. In the second Pr3+ site, Pr3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Pr–Sb bond distances ranging from 3.25–3.49 Å. Co2+ is bonded to six Sb+1.67- atoms to form a mixture of corner, edge, and face-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Co–Sb bond distances ranging from 2.58–2.65 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Pr3+, four equivalent Co2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Pr3+ and two equivalent Co2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 4-coordinate geometry to one Pr3+ and four equivalent Co2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Pr3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.11 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Pr3+, two equivalent Co2+, and one Sb+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaNiSb3 by Materials Project

LaNiSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.25–3.39 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.52 Å. Ni2+ is bonded to six Sb+1.67- atoms to form a mixture of corner, edge, and face-sharing NiSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of Ni–Sb bond distances ranging from 2.59–2.71 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four La3+, two equivalent Ni2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.04–3.16 Å. In the third Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one La3+ and four equivalent Ni2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Ni2+ atoms. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to one La3+, four equivalent Ni2+, and one Sb+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCoSb3 by Materials Project

LaCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.26–3.39 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.54 Å. Co2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Co–Sb bond distances ranging from 2.59–2.66 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 4-coordinate geometry to one La3+ and four equivalent Co2+ atoms. In the second Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to one La3+, four equivalent Co2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.11 Å. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Co2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.12 Å. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four La3+, two equivalent Co2+, and one Sb+1.67- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdCoSb3 by Materials Project

NdCoSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Nd–Sb bond distances ranging from 3.22–3.35 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of Nd–Sb bond distances ranging from 3.23–3.47 Å. Co2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing CoSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–42°. There are a spread of Co–Sb bond distances ranging from 2.58–2.65 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four Nd3+, two equivalent Co2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.12 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one Nd3+, four equivalent Co2+, and one Sb+1.67- atom. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four Nd3+ and two equivalent Co2+ atoms. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 4-coordinate geometry to one Nd3+ and four equivalent Co2+ atoms. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four Nd3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.03–3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Cr2Fe3Sb3O16 by Materials Project

Li4Cr2Fe3Sb3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with three equivalent CrO6 octahedra, corners with four SbO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–67°. There are a spread of Li–O bond distances ranging from 1.98–2.13 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.77–2.15 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two SbO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 56–70°. There are a spread of Li–O bond distances ranging from 1.82–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four FeO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.93–2.17 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SbO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Cr–O bond distances ranging from 1.97–2.23 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four SbO6 octahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SbO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Cr–O bond distances ranging from 1.95–2.39 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, and edges with four SbO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 2.12–2.17 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 2.09–2.24 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SbO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 2.01–2.15 Å. There are three inequivalent Sb+4.33+ sites. In the first Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CrO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sb–O bond distances ranging from 1.98–2.08 Å. In the third Sb+4.33+ site, Sb+4.33+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent CrO6 octahedra, a cornercorner with one LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one CrO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sb–O bond distances ranging from 1.99–2.08 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Cr3+, and two Sb+4.33+ atoms to form distorted OLiCrSb2 trigonal pyramids that share corners with four OLiFeSb2 tetrahedra and edges with two OLiCrFeSb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sb+4.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sb+4.33+ atoms to form distorted OLiFeSb2 tetrahedra that share corners with four OLiCrFeSb tetrahedra and corners with two equivalent OLiCrSb2 trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sb+4.33+ atom to form distorted corner-sharing OLiFe2Sb tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom to form distorted OLiCrFeSb tetrahedra that share corners with three OLiFeSb2 tetrahedra, a cornercorner with one OLiCrSb2 trigonal pyramid, an edgeedge with one OLiCrFeSb tetrahedra, and an edgeedge with one OLiCrSb2 trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom to form distorted OLiCrFeSb tetrahedra that share corners with three OLiFeSb2 tetrahedra, a cornercorner with one OLiCrSb2 trigonal pyramid, an edgeedge with one OLiCrFeSb tetrahedra, and an edgeedge with one OLiCrSb2 trigonal pyramid. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, and two Sb+4.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe3+, and one Sb+4.33+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Cr3+, and two Fe3+ atoms to form distorted corner-sharing OLiCrFe2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr3+, one Fe3+, and one Sb+4.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaSb3Pd by Materials Project

LaPdSb3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.30–3.39 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine Sb+1.67- atoms. There are a spread of La–Sb bond distances ranging from 3.27–3.57 Å. Pd2+ is bonded to six Sb+1.67- atoms to form a mixture of edge, face, and corner-sharing PdSb6 octahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of Pd–Sb bond distances ranging from 2.73–2.83 Å. There are five inequivalent Sb+1.67- sites. In the first Sb+1.67- site, Sb+1.67- is bonded in a 7-coordinate geometry to four La3+, two equivalent Pd2+, and one Sb+1.67- atom. The Sb–Sb bond length is 3.05 Å. In the second Sb+1.67- site, Sb+1.67- is bonded in a 5-coordinate geometry to one La3+ and four equivalent Pd2+ atoms. In the third Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to one La3+, four equivalent Pd2+, and one Sb+1.67- atom. In the fourth Sb+1.67- site, Sb+1.67- is bonded in a 6-coordinate geometry to four La3+ and two equivalent Pd2+ atoms. In the fifth Sb+1.67- site, Sb+1.67- is bonded in a 8-coordinate geometry to four La3+ and four equivalent Sb+1.67- atoms. There are a spread of Sb–Sb bond distances ranging from 3.13–3.35 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr7Sb4 by Materials Project

Zr7Sb4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are seven inequivalent Zr sites. In the first Zr site, Zr is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.14 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.88–3.17 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.90–3.06 Å. In the fourth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.91–3.20 Å. In the fifth Zr site, Zr is bonded to six Sb atoms to form a mixture of distorted edge and corner-sharing ZrSb6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Zr–Sb bond distances ranging from 2.97–3.08 Å. In the sixth Zr site, Zr is bonded in a 5-coordinate geometry to five Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.96–3.32 Å. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to four Sb atoms. There are a spread of Zr–Sb bond distances ranging from 2.88–3.00 Å. There are four inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Sb site, Sb is bonded in a 8-coordinate geometry to eight Zr atoms. In the third Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth Sb site, Sb is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8Cl2O11 by Materials Project

Sb8O11Cl2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Sb8O11Cl2 sheet oriented in the (1, 0, 0) direction. there are sixteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.26 Å. The Sb–Cl bond length is 3.22 Å. In the second Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.36 Å. The Sb–Cl bond length is 3.09 Å. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.25 Å. In the fourth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.13 Å. The Sb–Cl bond length is 2.80 Å. In the fifth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.63 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.02 Å. The Sb–Cl bond length is 3.26 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.28 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.13 Å. The Sb–Cl bond length is 2.82 Å. In the ninth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.31 Å. In the tenth 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 2.04–2.31 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.35 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.97 Å) and two longer (2.01 Å) Sb–O bond length. In the thirteenth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.41 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to four O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.64 Å. The Sb–Cl bond length is 3.05 Å. In the fifteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- and one Cl1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.08 Å. The Sb–Cl bond length is 3.00 Å. In the sixteenth 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 1.99–2.44 Å. There are twenty-two 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 bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ and one Cl1- atom. The O–Cl bond length is 3.18 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Sb3+ and one O2- atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to two Sb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb8Br2O11 by Materials Project

Sb8O11Br2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen 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 1.99–2.60 Å. In the second Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.28 Å. In the third Sb3+ site, Sb3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.37 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.29 Å. In the fifth 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 2.04–2.30 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.97 Å) and two longer (2.01 Å) Sb–O bond length. In the seventh Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.59 Å. The Sb–Br bond length is 3.26 Å. In the eighth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.28 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.01–2.09 Å. The Sb–Br bond length is 3.05 Å. In the tenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.39 Å. The Sb–Br bond length is 3.22 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. The Sb–Br bond length is 3.35 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.64 Å. In the thirteenth 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 2.03–2.51 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. The Sb–Br bond length is 3.15 Å. In the fifteenth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 2.00–2.06 Å. The Sb–Br bond length is 3.25 Å. In the sixteenth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- and one Br1- atom. There are a spread of Sb–O bond distances ranging from 1.99–2.29 Å. The Sb–Br bond length is 3.33 Å. There are twenty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ and one Br1- atom. The O–Br bond length is 3.68 Å. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three Sb3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb3+ and one Br1- atom. The O–Br bond length is 3.57 Å. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb3+ and one Br1- atom. The O–Br bond length is 3.36 Å. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 8-coordinate geometry to two Sb3+ atoms. In the second Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb3+ atom. In the third Br1- site, Br1- is bonded in a 6-coordinate geometry to three Sb3+ and three O2- atoms. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr14MnSb11 by Materials Project

Sr14MnSb11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to five Sb+2.73- atoms. There are a spread of Sr–Sb bond distances ranging from 3.35–3.56 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb+2.73- atoms to form SrSb6 octahedra that share corners with four SrSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, edges with two equivalent SrSb6 octahedra, and faces with two SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Sr–Sb bond distances ranging from 3.38–3.47 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb+2.73- atoms to form SrSb6 octahedra that share corners with eight SrSb6 octahedra, corners with two equivalent MnSb4 tetrahedra, and faces with two equivalent SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.58 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six Sb+2.73- atoms. There are a spread of Sr–Sb bond distances ranging from 3.32–3.89 Å. Mn2+ is bonded to four equivalent Sb+2.73- atoms to form MnSb4 tetrahedra that share corners with twelve SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 40–48°. All Mn–Sb bond lengths are 2.79 Å. There are four inequivalent Sb+2.73- sites. In the first Sb+2.73- site, Sb+2.73- is bonded in a 10-coordinate geometry to eight Sr2+ and two equivalent Sb+2.73- atoms. Both Sb–Sb bond lengths are 3.31 Å. In the second Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to seven Sr2+ atoms. In the third Sb+2.73- site, Sb+2.73- is bonded in a 7-coordinate geometry to seven Sr2+ and one Mn2+ atom. In the fourth Sb+2.73- site, Sb+2.73- is bonded in a 9-coordinate geometry to eight Sr2+ and one Sb+2.73- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(SbS)2 by Materials Project

Li7(SbS)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three Sb+1.50- and one S2- atom. There are two shorter (2.91 Å) and one longer (3.15 Å) Li–Sb bond lengths. The Li–S bond length is 2.40 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Sb+1.50- and two S2- atoms. The Li–Sb bond length is 2.82 Å. There are one shorter (2.36 Å) and one longer (2.45 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form a mixture of distorted corner and edge-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 3.02 Å. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. In the fourth Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form a mixture of distorted corner and edge-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 3.02 Å. There are a spread of Li–S bond distances ranging from 2.46–2.48 Å. In the fifth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to one Sb+1.50- and two equivalent S2- atoms. The Li–Sb bond length is 2.78 Å. There are one shorter (2.33 Å) and one longer (2.43 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three equivalent Sb+1.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.89–3.21 Å. The Li–S bond length is 2.47 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb+1.50- and two S2- atoms. There are one shorter (2.84 Å) and one longer (2.92 Å) Li–Sb bond lengths. There are one shorter (2.37 Å) and one longer (2.42 Å) Li–S 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 four Li1+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.92 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 9-coordinate geometry to eight Li1+ and one Sb+1.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to seven Li1+ atoms to form distorted edge-sharing SLi7 pentagonal bipyramids. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(SbS)2 by Materials Project

Li7(SbS)2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.86 Å) and one longer (2.95 Å) Li–Sb bond lengths. There are one shorter (2.41 Å) and one longer (2.48 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of corner and edge-sharing LiSb2S2 tetrahedra. There are one shorter (2.86 Å) and one longer (2.97 Å) Li–Sb bond lengths. There are one shorter (2.42 Å) and one longer (2.48 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.72 Å) and one longer (2.80 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.40 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.90 Å) and one longer (3.06 Å) Li–Sb bond lengths. There are one shorter (2.43 Å) and one longer (2.44 Å) Li–S bond lengths. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.90 Å) and one longer (2.99 Å) Li–Sb bond lengths. Both Li–S bond lengths are 2.41 Å. In the sixth Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 trigonal pyramids. There are one shorter (2.87 Å) and one longer (3.05 Å) Li–Sb bond lengths. There are one shorter (2.48 Å) and one longer (2.52 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to two Sb+1.50- and two S2- atoms to form a mixture of distorted corner and edge-sharing LiSb2S2 trigonal pyramids. There are one shorter (2.87 Å) and one longer (3.04 Å) Li–Sb bond lengths. There are one shorter (2.48 Å) and one longer (2.53 Å) Li–S bond lengths. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to seven Li1+ and one Sb+1.50- atom. The Sb–Sb bond length is 2.79 Å. In the second Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to seven Li1+ and one Sb+1.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to seven Li1+ atoms to form a mixture of distorted corner and edge-sharing SLi7 pentagonal bipyramids. In the second S2- site, S2- is bonded to seven Li1+ atoms to form a mixture of distorted corner and edge-sharing SLi7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(SbS)2 by Materials Project

Li7(SbS)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two Sb+1.50- and two equivalent S2- atoms to form distorted LiSb2S2 tetrahedra that share corners with four LiSbS3 tetrahedra and edges with two LiSb2S2 tetrahedra. There are one shorter (2.95 Å) and one longer (3.12 Å) Li–Sb bond lengths. There are one shorter (2.46 Å) and one longer (2.51 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two equivalent Sb+1.50- and two S2- atoms. There are one shorter (2.88 Å) and one longer (2.90 Å) Li–Sb bond lengths. There are one shorter (2.36 Å) and one longer (2.48 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two Sb+1.50- and two S2- atoms. There are one shorter (2.95 Å) and one longer (3.21 Å) Li–Sb bond lengths. There are one shorter (2.41 Å) and one longer (2.83 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Sb+1.50- and one S2- atom. There are a spread of Li–Sb bond distances ranging from 2.79–3.33 Å. The Li–S bond length is 2.41 Å. In the fifth Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form a mixture of distorted edge and corner-sharing LiSbS3 tetrahedra. The Li–Sb bond length is 2.82 Å. There are a spread of Li–S bond distances ranging from 2.39–2.44 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to two Sb+1.50- and two equivalent S2- atoms. There are one shorter (2.72 Å) and one longer (2.85 Å) Li–Sb bond lengths. There are one shorter (2.40 Å) and one longer (2.44 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to one Sb+1.50- and three S2- atoms to form distorted LiSbS3 tetrahedra that share corners with five LiSb2S2 tetrahedra and edges with three LiSbS3 tetrahedra. The Li–Sb bond length is 2.95 Å. There are a spread of Li–S bond distances ranging from 2.43–2.45 Å. There are two inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to six Li1+ and two Sb+1.50- atoms. There are one shorter (2.93 Å) and one longer (2.98 Å) Sb–Sb bond lengths. In the second Sb+1.50- site, Sb+1.50- is bonded in a 9-coordinate geometry to eight Li1+ and one Sb+1.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 8-coordinate geometry to eight Li1+ atoms. In the second S2- site, S2- is bonded to seven Li1+ atoms to form edge-sharing SLi7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V3Sb3O16 by Materials Project

Li6V3Sb3O16 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Li–O bond distances ranging from 2.15–2.48 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four SbO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Li–O bond distances ranging from 1.99–2.24 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.81–2.03 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–1.96 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent SbO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SbO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Li–O bond distances ranging from 2.16–2.48 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent LiO6 octahedra, corners with four VO6 octahedra, and corners with five SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Li–O bond distances ranging from 1.99–2.18 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of V–O bond distances ranging from 1.86–2.07 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four equivalent SbO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of V–O bond distances ranging from 2.02–2.15 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of V–O bond distances ranging from 1.88–2.07 Å. There are two 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 two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sb–O bond distances ranging from 1.98–2.07 Å. In the second Sb+3.67+ site, Sb+3.67+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sb–O bond distances ranging from 2.00–2.07 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V5+, and one Sb+3.67+ atom. In the second O2- site, O2- is bonded to two Li1+ and two equivalent Sb+3.67+ atoms to form distorted OLi2Sb2 tetrahedra that share corners with two OLi2VSb tetrahedra, corners with four OLi2V2 trigonal pyramids, and edges with two OLi2VSb tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Sb+3.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, and two equivalent Sb+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two V5+, and one Sb+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one V5+, and one Sb+3.67+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb tetrahedra that share corners with two OLi2Sb2 tetrahedra, corners with five OLi2V2 trigonal pyramids, and edges with two OLi2VSb tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb tetrahedra that share corners with two OLi2Sb2 tetrahedra, corners with five OLi2V2 trigonal pyramids, and edges with two OLi2VSb tetrahedra. The O–Sb bond length is 1.98 Å. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Li1+ and two equivalent Sb+3.67+ atoms. In the tenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted OLi2V2 trigonal pyramids that share corners with six OLi2Sb2 tetrahedra and corners with two equivalent OLiV2Sb trigonal pyramids. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one V5+, and one Sb+3.67+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb tetrahedra that share a cornercorner with one OLi2V2 tetrahedra, corners with three OLi2V2 trigonal pyramids, an edgeedge with one OLi2V2 tetrahedra, and an edgeedge with one OLiV2Sb trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, two V5+, and one Sb+3.67+ atom to form distorted OLiV2Sb trigonal pyramids that share corners with three OLi2Sb2 tetrahedra, corners with two equivalent OLi2V2 trigonal pyramids, and edges with two OLi2V2 tetrahedra. In the fourteenth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb trigonal pyramids that share corners with six OLi2Sb2 tetrahedra, a cornercorner with one OLi2VSb trigonal pyramid, and an edgeedge with one OLi2VSb trigonal pyramid. In the fifteenth O2- site, O2- is bonded to two Li1+ and two V5+ atoms to form distorted OLi2V2 tetrahedra that share a cornercorner with one OLi2VSb tetrahedra, corners with four OLi2V2 trigonal pyramids, an edgeedge with one OLi2VSb tetrahedra, and an edgeedge with one OLiV2Sb trigonal pyramid. In the sixteenth O2- site, O2- is bonded to two Li1+, one V5+, and one Sb+3.67+ atom to form distorted OLi2VSb trigonal pyramids that share corners with six OLi2Sb2 tetrahedra, a cornercorner with one OLi2VSb trigonal pyramid, and an edgeedge with one OLi2VSb trigonal pyramid. The O–Sb bond length is 1.99 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er10NiSb5 by Materials Project

Er10NiSb5 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are eight inequivalent Er sites. In the first Er site, Er is bonded in a 5-coordinate geometry to one Ni and four Sb atoms. The Er–Ni bond length is 2.88 Å. There are a spread of Er–Sb bond distances ranging from 3.02–3.48 Å. In the second Er site, Er is bonded in a 5-coordinate geometry to one Ni and four Sb atoms. The Er–Ni bond length is 2.77 Å. There are a spread of Er–Sb bond distances ranging from 3.16–3.45 Å. In the third Er site, Er is bonded in a 6-coordinate geometry to six Sb atoms. There are a spread of Er–Sb bond distances ranging from 3.02–3.46 Å. In the fourth Er site, Er is bonded in a 5-coordinate geometry to one Ni and four Sb atoms. The Er–Ni bond length is 2.72 Å. There are two shorter (3.21 Å) and two longer (3.23 Å) Er–Sb bond lengths. In the fifth Er site, Er is bonded to five Sb atoms to form distorted ErSb5 square pyramids that share a cornercorner with one ErSb5 trigonal bipyramid, edges with two equivalent ErNiSb4 square pyramids, and edges with two equivalent ErSb5 trigonal bipyramids. There are a spread of Er–Sb bond distances ranging from 3.08–3.12 Å. In the sixth Er site, Er is bonded to one Ni and four Sb atoms to form a mixture of distorted corner and edge-sharing ErNiSb4 square pyramids. The Er–Ni bond length is 2.87 Å. There are two shorter (3.14 Å) and two longer (3.15 Å) Er–Sb bond lengths. In the seventh Er site, Er is bonded to five Sb atoms to form a mixture of distorted corner and edge-sharing ErSb5 trigonal bipyramids. There are a spread of Er–Sb bond distances ranging from 2.97–3.24 Å. In the eighth Er site, Er is bonded in a 5-coordinate geometry to one Ni and four Sb atoms. The Er–Ni bond length is 2.77 Å. There are two shorter (3.22 Å) and two longer (3.25 Å) Er–Sb bond lengths. Ni is bonded in a 7-coordinate geometry to seven Er atoms. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded in a 9-coordinate geometry to nine Er atoms. In the second Sb site, Sb is bonded in a 9-coordinate geometry to nine Er atoms. In the third Sb site, Sb is bonded in a 8-coordinate geometry to eight Er atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti13Sb3 by Materials Project

Ti13Sb3 is beta Cu3Ti-like structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are nine inequivalent Ti sites. In the first Ti site, Ti is bonded to ten Ti and two equivalent Sb atoms to form distorted TiTi10Sb2 cuboctahedra that share corners with eighteen TiTi10Sb2 cuboctahedra, edges with six SbTi12 cuboctahedra, edges with twelve TiTi9Sb3 cuboctahedra, faces with two equivalent SbTi12 cuboctahedra, and faces with eighteen TiTi10Sb2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.82–2.93 Å. Both Ti–Sb bond lengths are 2.93 Å. In the second Ti site, Ti is bonded to eight Ti and four Sb atoms to form distorted TiTi8Sb4 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with four equivalent SbTi12 cuboctahedra, edges with fourteen TiTi9Sb3 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi8Sb4 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.89–3.04 Å. There are two shorter (2.91 Å) and two longer (2.92 Å) Ti–Sb bond lengths. In the third Ti site, Ti is bonded to nine Ti and three Sb atoms to form distorted TiTi9Sb3 cuboctahedra that share corners with two equivalent SbTi12 cuboctahedra, corners with sixteen TiTi10Sb2 cuboctahedra, edges with five SbTi12 cuboctahedra, edges with thirteen TiTi10Sb2 cuboctahedra, faces with three SbTi12 cuboctahedra, and faces with seventeen TiTi10Sb2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.80–3.03 Å. There are two shorter (2.92 Å) and one longer (3.00 Å) Ti–Sb bond lengths. In the fourth Ti site, Ti is bonded to nine Ti and three Sb atoms to form distorted TiTi9Sb3 cuboctahedra that share corners with two equivalent SbTi12 cuboctahedra, corners with sixteen TiTi10Sb2 cuboctahedra, edges with five SbTi12 cuboctahedra, edges with thirteen TiTi10Sb2 cuboctahedra, faces with three SbTi12 cuboctahedra, and faces with seventeen TiTi10Sb2 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.85–2.94 Å. There are two shorter (2.95 Å) and one longer (3.02 Å) Ti–Sb bond lengths. In the fifth Ti site, Ti is bonded to ten Ti and two equivalent Sb atoms to form distorted TiTi10Sb2 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with six SbTi12 cuboctahedra, edges with twelve TiTi9Sb3 cuboctahedra, faces with two equivalent SbTi12 cuboctahedra, and faces with eighteen TiTi10Sb2 cuboctahedra. There are four shorter (2.90 Å) and two longer (2.94 Å) Ti–Ti bond lengths. Both Ti–Sb bond lengths are 2.91 Å. In the sixth Ti site, Ti is bonded to eight Ti and four Sb atoms to form distorted TiTi8Sb4 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with two equivalent SbTi12 cuboctahedra, edges with sixteen TiTi9Sb3 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi10Sb2 cuboctahedra. There are two shorter (2.91 Å) and two longer (2.97 Å) Ti–Ti bond lengths. There are two shorter (2.91 Å) and two longer (2.92 Å) Ti–Sb bond lengths. In the seventh Ti site, Ti is bonded to ten Ti and two Sb atoms to form distorted TiTi10Sb2 cuboctahedra that share corners with four SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with four SbTi12 cuboctahedra, edges with fourteen TiTi10Sb2 cuboctahedra, faces with two SbTi12 cuboctahedra, and faces with eighteen TiTi10Sb2 cuboctahedra. There are one shorter (2.91 Å) and three longer (2.92 Å) Ti–Ti bond lengths. There are one shorter (2.93 Å) and one longer (2.96 Å) Ti–Sb bond lengths. In the eighth Ti site, Ti is bonded to eight Ti and four Sb atoms to form distorted TiTi8Sb4 cuboctahedra that share corners with four SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with four SbTi12 cuboctahedra, edges with fourteen TiTi10Sb2 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi8Sb4 cuboctahedra. There are one shorter (2.84 Å) and one longer (2.99 Å) Ti–Ti bond lengths. There are two shorter (2.92 Å) and two longer (2.94 Å) Ti–Sb bond lengths. In the ninth Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with four equivalent SbTi12 cuboctahedra, corners with fourteen TiTi10Sb2 cuboctahedra, edges with eighteen TiTi8Sb4 cuboctahedra, faces with six SbTi12 cuboctahedra, and faces with fourteen TiTi10Sb2 cuboctahedra. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to twelve Ti atoms to form SbTi12 cuboctahedra that share corners with two equivalent SbTi12 cuboctahedra, corners with sixteen TiTi8Sb4 cuboctahedra, edges with eighteen TiTi10Sb2 cuboctahedra, faces with eight SbTi12 cuboctahedra, and faces with twelve TiTi8Sb4 cuboctahedra. In the second Sb site, Sb is bonded to twelve Ti atoms to form SbTi12 cuboctahedra that share corners with six SbTi12 cuboctahedra, corners with twelve TiTi10Sb2 cuboctahedra, edges with eighteen TiTi8Sb4 cuboctahedra, faces with four SbTi12 cuboctahedra, and faces with sixteen TiTi10Sb2 cuboctahedra. In the third Sb site, Sb is bonded to twelve Ti atoms to form SbTi12 cuboctahedra that share corners with six SbTi12 cuboctahedra, corners with twelve TiTi8Sb4 cuboctahedra, edges with eighteen TiTi10Sb2 cuboctahedra, faces with six SbTi12 cuboctahedra, and faces with fourteen TiTi8Sb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5(YSb2)2 by Materials Project

Li5(YSb2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five Sb+2.75- atoms to form distorted LiSb5 square pyramids that share corners with two equivalent LiSb6 octahedra, corners with ten YSb6 octahedra, corners with five LiSb4 tetrahedra, an edgeedge with one YSb6 octahedra, edges with two equivalent LiSb6 octahedra, edges with two equivalent LiSb5 square pyramids, edges with three LiSb4 tetrahedra, a faceface with one YSb6 octahedra, and a faceface with one LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–83°. There are a spread of Li–Sb bond distances ranging from 2.93–3.20 Å. In the second Li1+ site, Li1+ is bonded to six Sb+2.75- atoms to form distorted LiSb6 octahedra that share corners with twelve YSb6 octahedra, corners with two equivalent LiSb5 square pyramids, corners with three equivalent LiSb4 tetrahedra, edges with two equivalent LiSb6 octahedra, edges with two equivalent LiSb5 square pyramids, faces with two YSb6 octahedra, and faces with five LiSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Li–Sb bond distances ranging from 3.02–3.30 Å. In the third Li1+ site, Li1+ is bonded to four Sb+2.75- atoms to form LiSb4 tetrahedra that share corners with six YSb6 octahedra, corners with three equivalent LiSb5 square pyramids, corners with two equivalent LiSb4 tetrahedra, edges with three YSb6 octahedra, an edgeedge with one LiSb5 square pyramid, edges with three LiSb4 tetrahedra, and faces with two equivalent LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 21–56°. There are a spread of Li–Sb bond distances ranging from 2.72–2.91 Å. In the fourth Li1+ site, Li1+ is bonded to four Sb+2.75- atoms to form LiSb4 tetrahedra that share corners with six YSb6 octahedra, corners with two equivalent LiSb5 square pyramids, corners with six LiSb4 tetrahedra, edges with three YSb6 octahedra, an edgeedge with one LiSb4 tetrahedra, faces with two equivalent LiSb6 octahedra, and a faceface with one LiSb5 square pyramid. The corner-sharing octahedra tilt angles range from 19–56°. There are a spread of Li–Sb bond distances ranging from 2.69–2.85 Å. In the fifth Li1+ site, Li1+ is bonded to four Sb+2.75- atoms to form LiSb4 tetrahedra that share corners with three equivalent LiSb6 octahedra, corners with six YSb6 octahedra, corners with six LiSb4 tetrahedra, edges with three YSb6 octahedra, edges with two equivalent LiSb5 square pyramids, edges with two equivalent LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Li–Sb bond distances ranging from 2.70–2.83 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Sb+2.75- atoms to form YSb6 octahedra that share corners with six equivalent LiSb6 octahedra, corners with six equivalent LiSb5 square pyramids, corners with seven LiSb4 tetrahedra, edges with six YSb6 octahedra, an edgeedge with one LiSb5 square pyramid, edges with five LiSb4 tetrahedra, and a faceface with one LiSb6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Y–Sb bond distances ranging from 3.14–3.20 Å. In the second Y3+ site, Y3+ is bonded to six Sb+2.75- atoms to form YSb6 octahedra that share corners with six equivalent LiSb6 octahedra, corners with four equivalent LiSb5 square pyramids, corners with eleven LiSb4 tetrahedra, edges with six YSb6 octahedra, edges with four LiSb4 tetrahedra, a faceface with one LiSb6 octahedra, and a faceface with one LiSb5 square pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Y–Sb bond distances ranging from 3.12–3.15 Å. There are four inequivalent Sb+2.75- sites. In the first Sb+2.75- site, Sb+2.75- is bonded in a 7-coordinate geometry to six Li1+ and three Y3+ atoms. In the second Sb+2.75- site, Sb+2.75- is bonded in a 3-coordinate geometry to six Li1+ and three Y3+ atoms. In the third Sb+2.75- site, Sb+2.75- is bonded in a 9-coordinate geometry to six Li1+ and three Y3+ atoms. In the fourth Sb+2.75- site, Sb+2.75- is bonded in a 8-coordinate geometry to five Li1+ and three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Al2Sb5 by Materials Project

Na7Al2Sb5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five Sb+2.60- atoms to form distorted NaSb5 trigonal bipyramids that share corners with four equivalent AlSb4 tetrahedra, corners with two NaSb5 trigonal bipyramids, edges with two equivalent AlSb4 tetrahedra, and edges with four NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.24–3.41 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Sb+2.60- atoms. There are a spread of Na–Sb bond distances ranging from 3.11–3.49 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four Sb+2.60- atoms. There are a spread of Na–Sb bond distances ranging from 3.11–3.37 Å. In the fourth Na1+ site, Na1+ is bonded to five Sb+2.60- atoms to form NaSb5 trigonal bipyramids that share corners with four equivalent AlSb4 tetrahedra, corners with two NaSb5 trigonal bipyramids, edges with two equivalent AlSb4 tetrahedra, and edges with four NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.29–3.39 Å. In the fifth Na1+ site, Na1+ is bonded to five Sb+2.60- atoms to form distorted NaSb5 trigonal bipyramids that share corners with four equivalent AlSb4 tetrahedra, corners with two NaSb5 trigonal bipyramids, edges with two equivalent AlSb4 tetrahedra, and edges with four NaSb5 trigonal bipyramids. There are a spread of Na–Sb bond distances ranging from 3.32–3.41 Å. Al3+ is bonded to four Sb+2.60- atoms to form AlSb4 tetrahedra that share a cornercorner with one AlSb4 tetrahedra, corners with six NaSb5 trigonal bipyramids, an edgeedge with one AlSb4 tetrahedra, and edges with three NaSb5 trigonal bipyramids. There are a spread of Al–Sb bond distances ranging from 2.72–2.80 Å. There are three inequivalent Sb+2.60- sites. In the first Sb+2.60- site, Sb+2.60- is bonded in a 6-coordinate geometry to six Na1+, one Al3+, and one Sb+2.60- atom. The Sb–Sb bond length is 2.93 Å. In the second Sb+2.60- site, Sb+2.60- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent Al3+ atoms. In the third Sb+2.60- site, Sb+2.60- is bonded in a 9-coordinate geometry to seven Na1+ and two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗