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DOE OSTI2020

Materials Data on Li4V3Cr2Sn3O16 by Materials Project

Li4V3Cr2Sn3O16 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 tetrahedra that share corners with three equivalent CrO6 octahedra, corners with four SnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.00–2.14 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 1.77–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent CrO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.78–2.03 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 VO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 1.98–2.04 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 CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of V–O bond distances ranging from 2.04–2.09 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 2.02–2.12 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–O bond distances ranging from 1.91–2.04 Å. There are two inequivalent Cr+2.50+ sites. In the first Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Cr–O bond distances ranging from 2.07–2.14 Å. In the second Cr+2.50+ site, Cr+2.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–O bond distances ranging from 2.05–2.12 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.05–2.11 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.05–2.11 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CrO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 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 V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Cr+2.50+, and two Sn+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Sn+2.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Sn+2.67+ atoms to form distorted corner-sharing OLiVSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Sn+2.67+ atom to form a mixture of distorted edge and corner-sharing OLiV2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Cr+2.50+, and two Sn+2.67+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two V5+, and one Cr+2.50+ atom to form distorted OLiV2Cr trigonal pyramids that share corners with three OLiVSn2 tetrahedra and an edgeedge with one OLiV2Sn tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V5+, and one Cr+2.50+ atom to form distorted OLiV2Cr tetrahedra that share corners with two equivalent OLiV2Sn tetrahedra and corners with two equivalent OLiV2Cr trigonal pyramids. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Cr+2.50+, and one Sn+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Co2Sn3O16 by Materials Project

Li4V3Co2Sn3O16 is Hausmannite-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 tetrahedra that share corners with three VO6 octahedra, corners with three equivalent CoO6 octahedra, and corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Li–O bond distances ranging from 1.99–2.07 Å. In the second 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 1.81–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Li–O bond distances ranging from 1.80–2.00 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra, corners with three equivalent CoO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.12 Å. There are three inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–O bond distances ranging from 1.88–2.05 Å. In the second V+4.67+ site, V+4.67+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.74–2.01 Å. In the third V+4.67+ site, V+4.67+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–50°. There are a spread of V–O bond distances ranging from 1.75–2.35 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–56°. There are a spread of Co–O bond distances ranging from 2.10–2.35 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Co–O bond distances ranging from 2.11–2.38 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one CoO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Sn–O bond distances ranging from 2.07–2.14 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 V+4.67+, one Co2+, and one Sn+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Co2+, and two Sn+3.33+ atoms to form distorted OLiCoSn2 tetrahedra that share corners with three OLiVSn2 tetrahedra and an edgeedge with one OLiVCoSn tetrahedra. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, and two Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V+4.67+, and two Sn+3.33+ atoms to form distorted corner-sharing OLiVSn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two V+4.67+, and one Sn+3.33+ atom to form distorted corner-sharing OLiV2Sn tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the eighth O2- site, O2- is bonded to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom to form a mixture of distorted edge and corner-sharing OLiVCoSn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Co2+, and two Sn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.67+, and one Co2+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom to form distorted corner-sharing OLiVCoSn tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V+4.67+, and one Sn+3.33+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, two V+4.67+, and one Co2+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V+4.67+, one Co2+, and one Sn+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4V3Fe2Sn3O16 by Materials Project

Li4V3Fe2Sn3O16 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 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four SnO6 octahedra, and corners with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 2.00–2.13 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 1.78–2.07 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent FeO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Li–O bond distances ranging from 1.78–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent FeO6 octahedra, corners with four VO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–63°. There are a spread of Li–O bond distances ranging from 2.00–2.05 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 FeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of V–O bond distances ranging from 2.05–2.09 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of V–O bond distances ranging from 2.03–2.11 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.88–2.06 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four VO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Fe–O bond distances ranging from 2.07–2.19 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Fe–O bond distances ranging from 2.08–2.17 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.05–2.13 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.05–2.13 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Sn–O bond distances ranging from 2.06–2.14 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 V5+, one Fe+2.50+, and one Sn+2.67+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe+2.50+, and two Sn+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Sn+2.67+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one V5+, and two Sn+2.67+ atoms to form distorted OLiVSn2 tetrahedra that share corners with four OLiVFeSn tetrahedra and a cornercorner with one OLiV2Fe trigonal pyramid. In the fifth O2- site, O2- is bonded to one Li1+, two V5+, and one Sn+2.67+ atom to form distorted OLiV2Sn tetrahedra that share corners with four OLiVFeSn tetrahedra and an edgeedge with one OLiV2Fe trigonal pyramid. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom to form distorted OLiVFeSn tetrahedra that share corners with three OLiVSn2 tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and an edgeedge with one OLiVFeSn tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom to form distorted OLiVFeSn tetrahedra that share corners with three OLiVSn2 tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and an edgeedge with one OLiVFeSn tetrahedra. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe+2.50+, and two Sn+2.67+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, two V5+, and one Fe+2.50+ atom to form distorted OLiV2Fe trigonal pyramids that share corners with six OLiVSn2 tetrahedra and an edgeedge with one OLiV2Sn tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom. In the twelfth O2- site, O2- is bonded to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom to form distorted OLiVFeSn tetrahedra that share corners with three OLiV2Sn tetrahedra, a cornercorner with one OLiV2Fe trigonal pyramid, and an edgeedge with one OLiV2Fe tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Sn+2.67+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two V5+, and one Fe+2.50+ atom to form distorted OLiV2Fe tetrahedra that share corners with three OLiV2Sn tetrahedra, corners with two equivalent OLiV2Fe trigonal pyramids, and an edgeedge with one OLiVFeSn tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, one Fe+2.50+, and one Sn+2.67+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSn5 by Materials Project

MgSn5 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Sn atoms to form distorted MgMg2Sn10 cuboctahedra that share corners with six equivalent MgMg2Sn10 cuboctahedra, edges with eight equivalent SnSn12 cuboctahedra, faces with four equivalent MgMg2Sn10 cuboctahedra, and faces with eight SnSn12 cuboctahedra. Both Mg–Mg bond lengths are 3.29 Å. There are a spread of Mg–Sn bond distances ranging from 3.32–3.37 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Sn atoms to form SnSn12 cuboctahedra that share corners with twelve SnSn12 cuboctahedra, edges with three equivalent SnMg2Sn10 cuboctahedra, edges with eight equivalent MgMg2Sn10 cuboctahedra, faces with two equivalent MgMg2Sn10 cuboctahedra, and faces with six SnSn12 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.29–3.44 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Mg and four Sn atoms. Both Sn–Sn bond lengths are 3.32 Å. In the third Sn site, Sn is bonded to two equivalent Mg and ten Sn atoms to form distorted SnMg2Sn10 cuboctahedra that share corners with twelve SnSn12 cuboctahedra, edges with three equivalent SnSn12 cuboctahedra, faces with six equivalent MgMg2Sn10 cuboctahedra, and faces with six SnSn12 cuboctahedra. There are two shorter (3.29 Å) and four longer (3.35 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and six Sn atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to two equivalent Mg and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn2Fe3Sn3O16 by Materials Project

Li4Mn2Fe3Sn3O16 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 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four SnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.76–2.12 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 SnO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of Li–O bond distances ranging from 1.83–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four FeO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.16 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 MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 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 1.99–2.14 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.07–2.13 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 2.06–2.14 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 Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Sn+3.33+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with two equivalent OLiFeSn2 tetrahedra, corners with three OLiMnFeSn trigonal pyramids, and edges with two OLiMnFeSn trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sn+3.33+ atoms to form distorted OLiFeSn2 tetrahedra that share corners with two equivalent OLiMnSn2 tetrahedra and corners with four OLiMnFeSn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sn+3.33+ atom to form distorted OLiFe2Sn tetrahedra that share corners with two equivalent OLiMnFe2 tetrahedra and corners with three equivalent OLiFe2Sn trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom to form distorted OLiMnFeSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnFeSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnFeSn trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom to form distorted OLiMnFeSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnFeSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnFeSn trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Sn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sn+3.33+ atom to form distorted OLiFe2Sn trigonal pyramids that share corners with four OLiMnSn2 tetrahedra, corners with two OLiMnFeSn trigonal pyramids, and an edgeedge with one OLiMnFe2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnFe2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom.

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Materials Data on Yb7Ni4Sn13 by Materials Project

Yb7Ni4Sn13 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Sn atoms. All Yb–Ni bond lengths are 3.38 Å. There are eight shorter (3.25 Å) and four longer (3.42 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Yb–Ni bond lengths are 3.40 Å. There are a spread of Yb–Sn bond distances ranging from 3.17–3.49 Å. In the third Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Yb–Ni bond lengths are 3.66 Å. There are a spread of Yb–Sn bond distances ranging from 3.34–3.58 Å. Ni is bonded in a 10-coordinate geometry to five Yb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.61 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Yb, two equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.88 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four Yb and two equivalent Ni atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, one Ni, and two Sn atoms. The Sn–Sn bond length is 3.20 Å. In the fourth Sn site, Sn is bonded to eight equivalent Yb and four equivalent Sn atoms to form face-sharing SnYb8Sn4 cuboctahedra.

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Materials Data on Ba(MgSn)2 by Materials Project

BaMg2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eight Mg and eight Sn atoms. There are four shorter (3.75 Å) and four longer (3.98 Å) Ba–Mg bond lengths. There are four shorter (3.81 Å) and four longer (3.85 Å) Ba–Sn bond lengths. In the second Ba site, Ba is bonded in a 8-coordinate geometry to eight Mg and eight Sn atoms. There are four shorter (3.91 Å) and four longer (4.01 Å) Ba–Mg bond lengths. There are four shorter (3.76 Å) and four longer (3.82 Å) Ba–Sn bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to four Ba and four Sn atoms to form MgBa4Sn4 tetrahedra that share corners with six equivalent MgBa4Sn4 tetrahedra, corners with six equivalent SnBa4Mg4 tetrahedra, an edgeedge with one SnBa4Mg4 tetrahedra, edges with five MgBa4Sn4 tetrahedra, and faces with four equivalent MgBa4Sn4 tetrahedra. There are two shorter (2.95 Å) and two longer (2.97 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded to four equivalent Ba and four equivalent Sn atoms to form a mixture of edge, corner, and face-sharing MgBa4Sn4 tetrahedra. All Mg–Sn bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to four equivalent Ba and five Sn atoms. There are one shorter (2.85 Å) and four longer (2.95 Å) Mg–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba and five Mg atoms. In the second Sn site, Sn is bonded to four equivalent Ba and four equivalent Mg atoms to form distorted SnBa4Mg4 tetrahedra that share corners with twelve equivalent MgBa4Sn4 tetrahedra, edges with two equivalent MgBa4Sn4 tetrahedra, edges with four equivalent SnBa4Mg4 tetrahedra, and faces with four equivalent SnBa4Mg4 tetrahedra. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Mg, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Mg, and one Sn atom.

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Materials Data on LiCaSn by Materials Project

LiCaSn crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to three equivalent Ca and four Sn atoms. All Li–Ca bond lengths are 3.21 Å. There are three shorter (2.89 Å) and one longer (3.29 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a trigonal planar geometry to six Ca and three equivalent Sn atoms. There are three shorter (3.28 Å) and three longer (3.46 Å) Li–Ca bond lengths. All Li–Sn bond lengths are 2.85 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to three equivalent Ca and four Sn atoms. All Li–Ca bond lengths are 3.19 Å. There are three shorter (2.89 Å) and one longer (3.25 Å) Li–Sn bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six Li, two Ca, and six Sn atoms. There are one shorter (3.59 Å) and one longer (3.61 Å) Ca–Ca bond lengths. There are three shorter (3.37 Å) and three longer (3.47 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Li, two Ca, and six Sn atoms. The Ca–Ca bond length is 3.58 Å. There are three shorter (3.37 Å) and three longer (3.45 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a 6-coordinate geometry to two Ca and six Sn atoms. There are three shorter (3.27 Å) and three longer (3.28 Å) Ca–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Li, six Ca, and one Sn atom. The Sn–Sn bond length is 3.24 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Li, six Ca, and one Sn atom. In the third Sn site, Sn is bonded in a 3-coordinate geometry to five Li and six Ca atoms.

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Materials Data on SrSnAu by Materials Project

SrAuSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.32–3.53 Å. There are a spread of Sr–Sn bond distances ranging from 3.39–3.57 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.49–3.62 Å. There are a spread of Sr–Sn bond distances ranging from 3.37–3.46 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to six Au and six Sn atoms. There are a spread of Sr–Au bond distances ranging from 3.34–3.46 Å. There are a spread of Sr–Sn bond distances ranging from 3.50–3.60 Å. There are three inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to six Sr and three Sn atoms. There are one shorter (2.83 Å) and two longer (2.84 Å) Au–Sn bond lengths. In the second Au site, Au is bonded in a 9-coordinate geometry to six Sr and three equivalent Sn atoms. There are two shorter (2.84 Å) and one longer (2.87 Å) Au–Sn bond lengths. In the third Au site, Au is bonded in a 10-coordinate geometry to six Sr and four Sn atoms. There are a spread of Au–Sn bond distances ranging from 2.83–3.16 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Sr and four Au atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to six Sr, three Au, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the third Sn site, Sn is bonded in a 3-coordinate geometry to six Sr, three equivalent Au, and one Sn atom.

36 MATERIALS SCIENCE↗
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Materials Data on Ca6Cu2Sn7 by Materials Project

Ca6Cu2Sn7 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 10-coordinate geometry to two equivalent Cu and eight Sn atoms. Both Ca–Cu bond lengths are 3.22 Å. There are a spread of Ca–Sn bond distances ranging from 3.32–3.51 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to two equivalent Cu and six Sn atoms. Both Ca–Cu bond lengths are 3.18 Å. There are a spread of Ca–Sn bond distances ranging from 3.29–3.37 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.25–3.41 Å. Cu is bonded in a 9-coordinate geometry to four Ca and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.64–2.80 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to five Ca and three equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca, one Cu, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two Sn atoms. The Sn–Sn bond length is 2.94 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four equivalent Ca and two equivalent Cu atoms.

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Materials Data on Sm2NiSn4 by Materials Project

Sm2NiSn4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to three equivalent Ni and ten Sn atoms. There are two shorter (3.52 Å) and one longer (3.59 Å) Sm–Ni bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.28–3.71 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to two equivalent Ni and ten Sn atoms. Both Sm–Ni bond lengths are 3.36 Å. There are a spread of Sm–Sn bond distances ranging from 3.25–3.70 Å. Ni is bonded in a 10-coordinate geometry to five Sm and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.63 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Sm, one Ni, and four Sn atoms. There are two shorter (3.01 Å) and two longer (3.26 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to four Sm, three equivalent Ni, and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Sm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Sm, one Ni, and two equivalent Sn atoms.

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Materials Data on Zn2Sn9O13 by Materials Project

Zn2Sn9O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Zn2Sn9O13 sheet oriented in the (0, 1, -1) direction. Zn2+ is bonded to five O2- atoms to form distorted ZnO5 trigonal bipyramids that share corners with three SnO6 octahedra and edges with two equivalent ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Zn–O bond distances ranging from 2.02–2.48 Å. There are five inequivalent Sn+2.44+ sites. In the first Sn+2.44+ site, Sn+2.44+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent ZnO5 trigonal bipyramids and edges with two equivalent SnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.10 Å) Sn–O bond lengths. In the second Sn+2.44+ site, Sn+2.44+ is bonded in a bent 120 degrees geometry to two O2- atoms. There are one shorter (2.18 Å) and one longer (2.36 Å) Sn–O bond lengths. In the third Sn+2.44+ site, Sn+2.44+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.18 Å. In the fourth Sn+2.44+ site, Sn+2.44+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with two equivalent ZnO5 trigonal bipyramids, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Sn–O bond distances ranging from 2.01–2.16 Å. In the fifth Sn+2.44+ site, Sn+2.44+ is bonded in an L-shaped geometry to two O2- atoms. There are one shorter (2.15 Å) and one longer (2.21 Å) Sn–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Sn+2.44+ atoms. In the second O2- site, O2- is bonded to two equivalent Zn2+ and two Sn+2.44+ atoms to form corner-sharing OZn2Sn2 tetrahedra. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.44+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.44+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Zn2+ and one Sn+2.44+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Sn+2.44+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.44+ atoms.

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Materials Data on Tb3Sn7 by Materials Project

Tb3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to twelve Sn atoms to form a mixture of corner and face-sharing TbSn12 cuboctahedra. There are four shorter (3.18 Å) and eight longer (3.37 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.24–3.45 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Tb and eight Sn atoms. All Sn–Sn bond lengths are 3.37 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Tb and six Sn atoms. All Sn–Sn bond lengths are 3.18 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four Tb and six Sn atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Tb and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å.

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Materials Data on CaAgSn by Materials Project

CaAgSn crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six Ag and six Sn atoms to form a mixture of distorted face and edge-sharing CaAg6Sn6 cuboctahedra. There are three shorter (3.23 Å) and three longer (3.32 Å) Ca–Ag bond lengths. There are three shorter (3.38 Å) and three longer (3.46 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 12-coordinate geometry to six Ag and six Sn atoms. There are three shorter (3.49 Å) and three longer (3.51 Å) Ca–Ag bond lengths. There are three shorter (3.23 Å) and three longer (3.25 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded to six Ag and six Sn atoms to form a mixture of distorted face and edge-sharing CaAg6Sn6 cuboctahedra. There are three shorter (3.21 Å) and three longer (3.41 Å) Ca–Ag bond lengths. There are three shorter (3.34 Å) and three longer (3.48 Å) Ca–Sn bond lengths. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 9-coordinate geometry to six Ca and three equivalent Sn atoms. All Ag–Sn bond lengths are 2.81 Å. In the second Ag site, Ag is bonded in a 9-coordinate geometry to six Ca and four Sn atoms. There are three shorter (2.84 Å) and one longer (3.48 Å) Ag–Sn bond lengths. In the third Ag site, Ag is bonded in a 10-coordinate geometry to six Ca and four Sn atoms. There are three shorter (2.85 Å) and one longer (3.39 Å) Ag–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ca, three equivalent Ag, and one Sn atom. The Sn–Sn bond length is 3.25 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ca, three equivalent Ag, and one Sn atom. In the third Sn site, Sn is bonded in a 11-coordinate geometry to six Ca and five Ag atoms.

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Materials Data on ErMn4(FeSn3)2 by Materials Project

ErMn4(FeSn3)2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Er is bonded to four equivalent Fe and eight Sn atoms to form a mixture of distorted edge and face-sharing ErFe4Sn8 hexagonal bipyramids. All Er–Fe bond lengths are 3.53 Å. There are two shorter (3.02 Å) and six longer (3.15 Å) Er–Sn bond lengths. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 10-coordinate geometry to four equivalent Fe and six Sn atoms. All Mn–Fe bond lengths are 2.73 Å. There are a spread of Mn–Sn bond distances ranging from 2.74–2.84 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.73–2.84 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.74–2.83 Å. Fe is bonded in a 12-coordinate geometry to two equivalent Er, two equivalent Mn, two equivalent Fe, and six Sn atoms. Both Fe–Fe bond lengths are 2.72 Å. There are a spread of Fe–Sn bond distances ranging from 2.73–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er, four Mn, and two equivalent Fe atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to four Mn and two equivalent Fe atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to one Er, two equivalent Mn, four equivalent Fe, and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six Mn, and one Sn atom.

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Materials Data on Ce2NiSn4 by Materials Project

Ce2NiSn4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.25–3.42 Å. In the second Ce site, Ce is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Ce–Ni bond lengths are 3.52 Å. There are a spread of Ce–Sn bond distances ranging from 3.35–3.69 Å. Ni is bonded in a 5-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.49 Å) and four longer (2.55 Å) Ni–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Ce, two equivalent Ni, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.19 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ce, two equivalent Ni, and four equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Ce, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.95 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Ce and two equivalent Sn atoms.

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DOE OSTI2020

Materials Data on ErMn2(Fe2Sn3)2 by Materials Project

ErMn2(Fe2Sn3)2 crystallizes in the orthorhombic Cmm2 space group. The structure is three-dimensional. Er is bonded to six Fe and eight Sn atoms to form distorted ErFe6Sn8 hexagonal bipyramids that share faces with twelve FeEr2Fe4Sn6 cuboctahedra and faces with six equivalent ErFe6Sn8 hexagonal bipyramids. There are four shorter (3.51 Å) and two longer (3.52 Å) Er–Fe bond lengths. There are a spread of Er–Sn bond distances ranging from 3.03–3.14 Å. Mn is bonded in a 12-coordinate geometry to two equivalent Fe and six Sn atoms. Both Mn–Fe bond lengths are 2.71 Å. There are a spread of Mn–Sn bond distances ranging from 2.72–2.83 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to four equivalent Mn and six Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.71–2.84 Å. In the second Fe site, Fe is bonded to two equivalent Er, four Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with eight FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.73 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.72–2.83 Å. In the third Fe site, Fe is bonded to two equivalent Er, four equivalent Fe, and six Sn atoms to form distorted FeEr2Fe4Sn6 cuboctahedra that share corners with four equivalent FeEr2Fe4Sn6 cuboctahedra, edges with two equivalent FeEr2Fe4Sn6 cuboctahedra, faces with eight equivalent FeEr2Fe4Sn6 cuboctahedra, and faces with four equivalent ErFe6Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.72–2.84 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to one Er, four equivalent Mn, two equivalent Fe, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to one Er, six Fe, and one Sn atom. In the third Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Mn and four Fe atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Er, two equivalent Mn, and four Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Sn7 by Materials Project

Ho3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Sn atoms to form a mixture of corner and face-sharing HoSn12 cuboctahedra. There are four shorter (3.14 Å) and eight longer (3.40 Å) Ho–Sn bond lengths. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.19–3.47 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Ho and eight Sn atoms. There are four shorter (3.38 Å) and four longer (3.42 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Ho and six Sn atoms. All Sn–Sn bond lengths are 3.14 Å. In the third Sn site, Sn is bonded in a 10-coordinate geometry to four Ho and six Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Ho and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.03 Å.

36 MATERIALS SCIENCE↗