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 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↗
DOE OSTI2020

Materials Data on Hg(SbS2)4 by Materials Project

Hg(SbS2)2(SbS2)2 is Stibnite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Hg(SbS2)2 sheets oriented in the (1, 0, 0) direction and two SbS2 sheets oriented in the (1, 0, 0) direction. In each Hg(SbS2)2 sheet, there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.44 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six S2- atoms. There are a spread of Hg–S bond distances ranging from 2.38–3.45 Å. There are two inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–2.94 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.49–2.94 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Hg2+ and three Sb+3.50+ atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two equivalent Sb+3.50+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Hg2+ and three Sb+3.50+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Hg2+ and two equivalent Sb+3.50+ atoms. In each SbS2 sheet, there are two inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.50–3.00 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded to five S2- atoms to form distorted edge-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.50–3.02 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sb+3.50+ and one S2- atom. The S–S bond length is 2.08 Å. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sb+3.50+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Sb+3.50+ and one S2- atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Sb+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Sb7S19 by Materials Project

Li8Sb7S19 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S+1.95- atoms to form distorted LiS6 octahedra that share corners with two equivalent SbS5 square pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent SbS6 octahedra, an edgeedge with one SbS5 square pyramid, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.51–3.07 Å. In the second Li1+ site, Li1+ is bonded to five S+1.95- atoms to form LiS5 trigonal bipyramids that share a cornercorner with one SbS6 octahedra, a cornercorner with one SbS5 square pyramid, an edgeedge with one SbS6 octahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one SbS5 square pyramid. The corner-sharing octahedral tilt angles are 70°. There are a spread of Li–S bond distances ranging from 2.52–2.76 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S+1.95- atoms. There are a spread of Li–S bond distances ranging from 2.53–2.98 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to six S+1.95- atoms. There are a spread of Li–S bond distances ranging from 2.50–3.15 Å. There are four inequivalent Sb+4.14+ sites. In the first Sb+4.14+ site, Sb+4.14+ is bonded in a 6-coordinate geometry to six S+1.95- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.20 Å. In the second Sb+4.14+ site, Sb+4.14+ is bonded to five S+1.95- atoms to form distorted SbS5 square pyramids that share corners with two equivalent LiS6 octahedra, corners with two equivalent SbS6 octahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one SbS6 octahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 6–82°. There are a spread of Sb–S bond distances ranging from 2.51–2.77 Å. In the third Sb+4.14+ site, Sb+4.14+ is bonded to six S+1.95- atoms to form SbS6 octahedra that share corners with two equivalent SbS5 square pyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two equivalent LiS6 octahedra, an edgeedge with one SbS5 square pyramid, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Sb–S bond distances ranging from 2.51–2.76 Å. In the fourth Sb+4.14+ site, Sb+4.14+ is bonded in a distorted see-saw-like geometry to four S+1.95- atoms. There are two shorter (2.48 Å) and two longer (2.90 Å) Sb–S bond lengths. There are ten inequivalent S+1.95- sites. In the first S+1.95- site, S+1.95- is bonded to five Li1+ and one Sb+4.14+ atom to form distorted edge-sharing SLi5Sb octahedra. In the second S+1.95- site, S+1.95- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Sb+4.14+ atoms. In the third S+1.95- site, S+1.95- is bonded in a 3-coordinate geometry to one Li1+ and two Sb+4.14+ atoms. In the fourth S+1.95- site, S+1.95- is bonded in a 3-coordinate geometry to one Li1+ and two Sb+4.14+ atoms. In the fifth S+1.95- site, S+1.95- is bonded in a 5-coordinate geometry to three Li1+ and two Sb+4.14+ atoms. In the sixth S+1.95- site, S+1.95- is bonded in a 5-coordinate geometry to three Li1+ and two Sb+4.14+ atoms. In the seventh S+1.95- site, S+1.95- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent S+1.95- atoms. Both S–S bond lengths are 2.04 Å. In the eighth S+1.95- site, S+1.95- is bonded in a 6-coordinate geometry to three Li1+ and three Sb+4.14+ atoms. In the ninth S+1.95- site, S+1.95- is bonded in a 4-coordinate geometry to one Li1+, two Sb+4.14+, and one S+1.95- atom. In the tenth S+1.95- site, S+1.95- is bonded in a 5-coordinate geometry to three Li1+ and two Sb+4.14+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Sb4S9 by Materials Project

Yb3Sb4S9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.93–3.13 Å. In the second Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.97–3.04 Å. In the third Yb3+ site, Yb3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Yb–S bond distances ranging from 2.88–3.25 Å. There are four inequivalent Sb+2.25+ sites. In the first Sb+2.25+ site, Sb+2.25+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, and edges with three SbS5 square pyramids. The corner-sharing octahedral tilt angles are 49°. There are a spread of Sb–S bond distances ranging from 2.46–2.98 Å. In the second Sb+2.25+ site, Sb+2.25+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing SbS5 square pyramids. There are a spread of Sb–S bond distances ranging from 2.46–2.82 Å. In the third Sb+2.25+ site, Sb+2.25+ is bonded to six S2- atoms to form distorted SbS6 octahedra that share corners with four SbS5 square pyramids, edges with two equivalent SbS6 octahedra, and an edgeedge with one SbS5 square pyramid. There are a spread of Sb–S bond distances ranging from 2.45–3.10 Å. In the fourth Sb+2.25+ site, Sb+2.25+ is bonded to five S2- atoms to form SbS5 square pyramids that share corners with two equivalent SbS6 octahedra, corners with two equivalent SbS5 square pyramids, an edgeedge with one SbS6 octahedra, and edges with three SbS5 square pyramids. The corner-sharing octahedral tilt angles are 61°. There are one shorter (2.44 Å) and four longer (2.76 Å) Sb–S bond lengths. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one Sb+2.25+ atom. In the second S2- site, S2- is bonded to four Yb3+ and one Sb+2.25+ atom to form a mixture of distorted edge and corner-sharing SYb4Sb square pyramids. In the third S2- site, S2- is bonded to four Yb3+ and one Sb+2.25+ atom to form a mixture of distorted edge and corner-sharing SYb4Sb square pyramids. In the fourth S2- site, S2- is bonded to one Yb3+ and four Sb+2.25+ atoms to form SYbSb4 square pyramids that share corners with four SYb4Sb square pyramids, corners with two equivalent SYbSb3 trigonal pyramids, edges with five SYb4Sb square pyramids, and an edgeedge with one SYbSb3 trigonal pyramid. In the fifth S2- site, S2- is bonded to one Yb3+ and four Sb+2.25+ atoms to form SYbSb4 square pyramids that share corners with two equivalent SYbSb4 square pyramids and edges with seven SYb4Sb square pyramids. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Sb+2.25+ atoms. In the seventh S2- site, S2- is bonded to one Yb3+ and three Sb+2.25+ atoms to form distorted SYbSb3 trigonal pyramids that share corners with two equivalent SYbSb4 square pyramids, corners with two equivalent SYbSb3 trigonal pyramids, and an edgeedge with one SYbSb4 square pyramid. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to two Yb3+ and four Sb+2.25+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Yb3+ and one Sb+2.25+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(InSb2)2 by Materials Project

Ba(InSb2)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Ba–Sb bond distances ranging from 3.61–3.85 Å. There are two inequivalent In2+ sites. In the first In2+ site, In2+ is bonded to four Sb+1.50- atoms to form corner-sharing InSb4 tetrahedra. There are a spread of In–Sb bond distances ranging from 2.83–2.90 Å. In the second In2+ site, In2+ is bonded to four Sb+1.50- atoms to form corner-sharing InSb4 tetrahedra. There are three shorter (2.91 Å) and one longer (2.96 Å) In–Sb bond lengths. There are four inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to three equivalent Ba2+ and three In2+ atoms to form distorted edge-sharing SbBa3In3 octahedra. In the second Sb+1.50- site, Sb+1.50- is bonded in a 6-coordinate geometry to three equivalent Ba2+, one In2+, and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 2.99 Å. In the third Sb+1.50- site, Sb+1.50- is bonded in a 1-coordinate geometry to two equivalent Ba2+, one In2+, and four Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.41 Å. In the fourth Sb+1.50- site, Sb+1.50- is bonded in a distorted see-saw-like geometry to one Ba2+, three In2+, and two equivalent Sb+1.50- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sb4IO6 by Materials Project

Sb4O6I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sb+3.25+ sites. In the first Sb+3.25+ site, Sb+3.25+ is bonded to four O2- atoms to form distorted corner-sharing SbO4 trigonal pyramids. There are a spread of Sb–O bond distances ranging from 2.02–2.22 Å. In the second Sb+3.25+ site, Sb+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- and two equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.20 Å. Both Sb–I bond lengths are 3.65 Å. In the third Sb+3.25+ site, Sb+3.25+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.99–2.18 Å. In the fourth Sb+3.25+ site, Sb+3.25+ is bonded in a rectangular see-saw-like geometry to four O2- and three equivalent I1- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.18 Å. There are one shorter (3.61 Å) and two longer (3.65 Å) Sb–I bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ and one I1- atom. The O–I bond length is 3.62 Å. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and two equivalent I1- atoms. There are one shorter (3.69 Å) and one longer (3.79 Å) O–I bond lengths. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sb+3.25+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb+3.25+ and three equivalent I1- atoms. There are one shorter (3.63 Å) and two longer (4.06 Å) O–I bond lengths. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb+3.25+ and two equivalent I1- atoms. Both O–I bond lengths are 3.90 Å. I1- is bonded in a 4-coordinate geometry to five Sb+3.25+, eight O2-, and three equivalent I1- atoms. There are one shorter (4.10 Å) and two longer (4.17 Å) I–I bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6Yb4(CdSb2)5 by Materials Project

Sr6Yb4(CdSb2)5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twelve inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.87 Å. In the second Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with three YbSb5 square pyramids, corners with four equivalent SrSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.31–3.86 Å. In the third Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with three YbSb5 square pyramids, corners with four equivalent SrSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.32–3.86 Å. In the fourth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the fifth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the sixth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the seventh Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with five YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one SrSb5 square pyramid. The corner-sharing octahedra tilt angles range from 14–15°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.93 Å. In the eighth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form distorted SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with three SrSb5 square pyramids, corners with four equivalent YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one SrSb5 square pyramid. The corner-sharing octahedra tilt angles range from 13–14°. There are a spread of Sr–Sb bond distances ranging from 3.34–3.94 Å. In the ninth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, a cornercorner with one SrSb5 square pyramid, corners with six YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Sr–Sb bond distances ranging from 3.35–3.87 Å. In the tenth Sr2+ site, Sr2+ is bonded to six Sb3- atoms to form SrSb6 octahedra that share corners with two SrSb6 octahedra, corners with seven YbSb5 square pyramids, corners with six CdSb4 tetrahedra, edges with six SrSb6 octahedra, an edgeedge with one YbSb5 square pyramid, edges with three CdSb4 tetrahedra, and a faceface with one YbSb5 square pyramid. The corner-sharing octahedral tilt angles are 15°. There are a spread of Sr–Sb bond distances ranging from 3.36–3.87 Å. In the eleventh Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form SrSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, edges with two YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Sr–Sb bond distances ranging from 3.26–3.30 Å. In the twelfth Sr2+ site, Sr2+ is bonded to five Sb3- atoms to form SrSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, edges with two YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 36–55°. There are a spread of Sr–Sb bond distances ranging from 3.26–3.30 Å. There are eight inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.18 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the second Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with two equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of Yb–Sb bond distances ranging from 3.19–3.24 Å. In the third Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four SrSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with two SrSb5 square pyramids, edges with two equivalent YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 33–54°. There are a spread of Yb–Sb bond distances ranging from 3.17–3.24 Å. In the fourth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with two equivalent YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, an edgeedge with one SrSb5 square pyramid, edges with three YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are a spread of Yb–Sb bond distances ranging from 3.16–3.25 Å. In the fifth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.18 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the sixth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.18 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the seventh Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.17 Å) and four longer (3.25 Å) Yb–Sb bond lengths. In the eighth Yb2+ site, Yb2+ is bonded to five Sb3- atoms to form YbSb5 square pyramids that share corners with seven SrSb6 octahedra, corners with four YbSb5 square pyramids, corners with two equivalent CdSb4 tetrahedra, an edgeedge with one SrSb6 octahedra, edges with four YbSb5 square pyramids, edges with four CdSb4 tetrahedra, and a faceface with one SrSb6 octahedra. The corner-sharing octahedra tilt angles range from 35–54°. There are one shorter (3.17 Å) and four longer (3.25 Å) Yb–Sb bond lengths. There are ten inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent YbSb5 square pyramids, corners with four CdSb4 tetrahedra, edges with three SrSb6 octahedra, and edges with four YbSb5 square pyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Cd–Sb bond distances ranging from 2.88–2.99 Å. In the second Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with four CdSb4 tetrahedra, edges with three SrSb6 octahedra, and edges with four YbSb5 square pyramids. The corner-sharing octahedra tilt angles range from 21–69°. There are a spread of Cd–Sb bond distances ranging from 2.88–2.99 Å. In the third Cd2+ site, Cd2+ is bonded to four Sb3- atoms to form CdSb4 tetrahedra that share corners with six SrSb6 octahedra, corners with two equivalent SrSb5 square pyramids, corners with four CdSb4 tetrahedra, edges with three SrSb6 octahedra, edges with two equivalent SrSb5 square pyramids, and edges with two equivalent YbSb5 square pyramids. The corner-sharing octahedra til

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Sb4Se11 by Materials Project

Ba4Sb4Se11 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to eight Se2- atoms to form distorted BaSe8 hexagonal bipyramids that share a cornercorner with one BaSe8 hexagonal bipyramid, a cornercorner with one SbSe6 octahedra, a cornercorner with one SbSe5 square pyramid, edges with two equivalent BaSe8 hexagonal bipyramids, edges with two equivalent SbSe6 octahedra, and faces with three equivalent BaSe8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ba–Se bond distances ranging from 3.32–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.39–3.74 Å. There are four inequivalent Sb+3.50+ sites. In the first Sb+3.50+ site, Sb+3.50+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share corners with two equivalent BaSe8 hexagonal bipyramids, corners with two equivalent SbSe5 square pyramids, edges with four equivalent BaSe8 hexagonal bipyramids, and an edgeedge with one SbSe6 octahedra. There are a spread of Sb–Se bond distances ranging from 2.61–3.25 Å. In the second Sb+3.50+ site, Sb+3.50+ is bonded in a 3-coordinate geometry to three Se2- atoms. All Sb–Se bond lengths are 2.62 Å. In the third Sb+3.50+ site, Sb+3.50+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with two equivalent BaSe8 hexagonal bipyramids and corners with two equivalent SbSe6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Sb–Se bond distances ranging from 2.58–3.06 Å. In the fourth Sb+3.50+ site, Sb+3.50+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.61 Å) and two longer (2.65 Å) Sb–Se bond lengths. There are nine inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Se2- atom. The Se–Se bond length is 2.42 Å. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two Sb+3.50+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Ba2+ and one Sb+3.50+ atom. In the fourth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ba2+ and two equivalent Sb+3.50+ atoms. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Sb+3.50+, and one Se2- atom. The Se–Se bond length is 2.48 Å. In the sixth Se2- site, Se2- is bonded to four equivalent Ba2+ and one Sb+3.50+ atom to form a mixture of distorted edge and corner-sharing SeBa4Sb square pyramids. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to one Ba2+ and three Sb+3.50+ atoms. In the eighth Se2- site, Se2- is bonded to four Ba2+ and one Sb+3.50+ atom to form a mixture of distorted edge and corner-sharing SeBa4Sb square pyramids. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Ba2+ and one Sb+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2GaSb2 by Materials Project

Rb2GaSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are a spread of Rb–Sb bond distances ranging from 3.87–4.20 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are a spread of Rb–Sb bond distances ranging from 3.67–4.10 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 2.63–2.68 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 2.61–2.63 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 Rb1+ and two Ga3+ atoms. In the second Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six Rb1+ and two Ga3+ atoms. In the third Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to six Rb1+, one Ga3+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.88 Å. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to six Rb1+, one Ga3+, and one Sb+2.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2GaSb2 by Materials Project

K2GaSb2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are a spread of K–Sb bond distances ranging from 3.68–3.98 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb+2.50- atoms. There are a spread of K–Sb bond distances ranging from 3.54–4.01 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 one shorter (2.61 Å) and two longer (2.62 Å) Ga–Sb bond lengths. 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 2.63–2.67 Å. There are four inequivalent Sb+2.50- sites. In the first Sb+2.50- site, Sb+2.50- is bonded in a 1-coordinate geometry to six K1+, one Ga3+, and one Sb+2.50- atom. The Sb–Sb bond length is 2.89 Å. In the second Sb+2.50- site, Sb+2.50- is bonded in a 8-coordinate geometry to six K1+, one Ga3+, and one Sb+2.50- atom. In the third Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six K1+ and two Ga3+ atoms. In the fourth Sb+2.50- site, Sb+2.50- is bonded in a 2-coordinate geometry to six K1+ and two Ga3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SbO2 by Materials Project

SbO2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is two-dimensional and consists of two SbO2 sheets oriented in the (0, 0, 1) direction. there are four inequivalent Sb sites. In the first Sb site, Sb is bonded to five O atoms to form distorted SbO5 square pyramids that share corners with two equivalent SbO6 octahedra and edges with four SbO5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 2.07–2.28 Å. In the second Sb site, Sb is bonded to five O atoms to form distorted SbO5 square pyramids that share corners with two equivalent SbO6 octahedra and edges with four SbO5 square pyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Sb–O bond distances ranging from 2.08–2.28 Å. In the third Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO5 square pyramids and edges with four SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. In the fourth Sb site, Sb is bonded to six O atoms to form SbO6 octahedra that share corners with two equivalent SbO5 square pyramids and edges with four SbO6 octahedra. There are a spread of Sb–O bond distances ranging from 1.95–2.17 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Sb atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Sb atoms. In the third O site, O is bonded in a 3-coordinate geometry to three Sb atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to three Sb atoms. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to three Sb atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Sb atoms. In the seventh O site, O is bonded in a water-like geometry to two equivalent Sb atoms. In the eighth O site, O is bonded in a water-like geometry to two equivalent Sb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Mn3Sb8 by Materials Project

Ce4Mn3Sb8 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are a spread of Ce–Sb bond distances ranging from 3.26–3.32 Å. In the second Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to eight Sb+2.25- atoms. There are a spread of Ce–Sb bond distances ranging from 3.24–3.32 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to four equivalent Sb+2.25- atoms to form a mixture of corner and edge-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.75 Å. In the second Mn2+ site, Mn2+ is bonded to four equivalent Sb+2.25- atoms to form corner-sharing MnSb4 tetrahedra. All Mn–Sb bond lengths are 2.66 Å. There are four inequivalent Sb+2.25- sites. In the first Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four equivalent Ce3+ and four equivalent Mn2+ atoms. In the second Sb+2.25- site, Sb+2.25- is bonded in a 6-coordinate geometry to four equivalent Ce3+ and two equivalent Mn2+ atoms. In the third Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+2.25- atoms. All Sb–Sb bond lengths are 3.10 Å. In the fourth Sb+2.25- site, Sb+2.25- is bonded in a 8-coordinate geometry to four Ce3+ and four equivalent Sb+2.25- atoms.

36 MATERIALS SCIENCE↗