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DOE OSTI2020

Materials Data on Y(SnO2)2 by Materials Project

Y(SnO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with twelve SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are one shorter (2.09 Å) and three longer (2.23 Å) Y–O bond lengths. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six SnO6 octahedra. There are two shorter (2.45 Å) and four longer (2.55 Å) Sn–O bond lengths. In the second Sn+2.50+ site, Sn+2.50+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent YO4 tetrahedra and edges with six equivalent SnO6 octahedra. All Sn–O bond lengths are 2.15 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+ and three Sn+2.50+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Y3+ and three equivalent Sn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(SnO2)2 by Materials Project

Al(SnO2)2 is Spinel structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with twelve SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–54°. There is one shorter (1.76 Å) and three longer (1.86 Å) Al–O bond length. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six SnO6 octahedra. There are two shorter (2.45 Å) and four longer (2.51 Å) Sn–O bond lengths. In the second Sn+2.50+ site, Sn+2.50+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent AlO4 tetrahedra and edges with six equivalent SnO6 octahedra. All Sn–O bond lengths are 2.16 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Al3+ and three Sn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Al3+ and three equivalent Sn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(SnO2)2 by Materials Project

Al(SnO2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Al3+ is bonded in a square co-planar geometry to four O2- atoms. All Al–O bond lengths are 1.85 Å. There are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.18 Å) and two longer (2.29 Å) Sn–O bond lengths. In the second Sn+2.50+ site, Sn+2.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.09 Å) and two longer (2.22 Å) Sn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two Sn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Al3+ and two Sn+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg(SnO2)2 by Materials Project

Mg(SnO2)2 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Mg–O bond distances ranging from 2.03–2.46 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.23–2.27 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three SnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.30 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six SnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.18–2.25 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SnO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent SnO6 octahedra. There are two shorter (2.10 Å) and four longer (2.23 Å) Mg–O bond lengths. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three SnO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.11–2.37 Å. There are nine inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MgO4 tetrahedra, corners with three SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MgO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.21 Å. In the second Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Sn–O bond distances ranging from 2.19–2.63 Å. In the third Sn3+ site, Sn3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.31–2.75 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.15 Å. In the fifth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 59–66°. There are a spread of Sn–O bond distances ranging from 2.22–2.57 Å. In the sixth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one MgO4 tetrahedra, corners with three SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with three MgO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.07–2.18 Å. In the seventh Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–69°. There are a spread of Sn–O bond distances ranging from 2.20–2.52 Å. In the eighth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six MgO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–69°. There are a spread of Sn–O bond distances ranging from 2.20–2.48 Å. In the ninth Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.12–2.75 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Sn3+ atoms. In the second O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form distorted corner-sharing OMgSn3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form OMg2Sn2 tetrahedra that share corners with twelve OMgSn3 tetrahedra and edges with three OMg2Sn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form OMgSn3 tetrahedra that share corners with eight OMgSn3 tetrahedra and edges with two equivalent OMg2Sn2 tetrahedra. In the sixth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form a mixture of distorted edge and corner-sharing OMgSn3 tetrahedra. In the seventh O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OMg2Sn2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the ninth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form distorted OMgSn3 tetrahedra that share corners with twelve OMgSn3 tetrahedra and edges with three OMg2Sn2 tetrahedra. In the tenth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form distorted OMg2Sn2 tetrahedra that share corners with eight OMgSn3 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, and edges with two OMg2Sn2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form a mixture of edge and corner-sharing OMgSn3 tetrahedra. In the twelfth O2- site, O2- is bonded to two Mg2+ and two Sn3+ atoms to form distorted OMg2Sn2 tetrahedra that share corners with twelve OMg2Sn2 tetrahedra and edges with three OMgSn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Sn3+ atoms. In the fourteenth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form distorted OMgSn3 tetrahedra that share corners with twelve OMg2Sn2 tetrahedra and edges with three OMgSn3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form OMgSn3 tetrahedra that share corners with eight OMgSn3 tetrahedra, corners with two equivalent OSn4 trigonal pyramids, and edges with two equivalent OMg2Sn2 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Sn3+ atoms to form distorted OSn4 trigonal pyramids that share corners with four OMg2Sn2 tetrahedra and an edgeedge with one OMgSn3 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and three Sn3+ atoms. In the eighteenth O2- site, O2- is bonded to one Mg2+ and three Sn3+ atoms to form distorted OMgSn3 tetrahedra that share corners with nine OMg2Sn2 tetrahedra and an edgeedge with one OSn4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zn(SnO2)2 by Materials Project

ZnSn2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three ZnO6 octahedra and corners with nine SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Zn–O bond distances ranging from 1.99–2.54 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.24–2.35 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three SnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five SnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.37 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.21–2.31 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four equivalent SnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.11–2.26 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with three SnO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and edges with five SnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.12–2.46 Å. There are nine inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent ZnO4 tetrahedra, corners with three SnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.21 Å. In the second Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six ZnO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Sn–O bond distances ranging from 2.19–2.68 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with three equivalent ZnO4 tetrahedra, edges with two ZnO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.32–2.68 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four ZnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.15 Å. In the fifth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six ZnO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Sn–O bond distances ranging from 2.21–2.59 Å. In the sixth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one ZnO4 tetrahedra, corners with three SnO4 tetrahedra, edges with three ZnO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.08–2.15 Å. In the seventh Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six ZnO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–71°. There are a spread of Sn–O bond distances ranging from 2.19–2.53 Å. In the eighth Sn3+ site, Sn3+ is bonded to four O2- atoms to form SnO4 tetrahedra that share corners with six ZnO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–71°. There are a spread of Sn–O bond distances ranging from 2.21–2.48 Å. In the ninth Sn3+ site, Sn3+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.76 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Zn2+ and two Sn3+ atoms. In the second O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form distorted corner-sharing OZnSn3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Zn2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded to two Zn2+ and two Sn3+ atoms to form distorted OZn2Sn2 tetrahedra that share corners with twelve OZnSn3 tetrahedra and edges with three OZn2Sn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form distorted OZnSn3 tetrahedra that share corners with eight OZnSn3 tetrahedra and edges with two equivalent OZn2Sn2 tetrahedra. In the sixth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form a mixture of distorted edge and corner-sharing OZnSn3 tetrahedra. In the seventh O2- site, O2- is bonded to two Zn2+ and two Sn3+ atoms to form a mixture of distorted edge and corner-sharing OZn2Sn2 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three Sn3+ atoms. In the ninth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form distorted OZnSn3 tetrahedra that share corners with twelve OZnSn3 tetrahedra and edges with three OZn2Sn2 tetrahedra. In the tenth O2- site, O2- is bonded to two Zn2+ and two Sn3+ atoms to form distorted OZn2Sn2 tetrahedra that share corners with eight OZnSn3 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, and edges with two OZn2Sn2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form a mixture of distorted edge and corner-sharing OZnSn3 tetrahedra. In the twelfth O2- site, O2- is bonded to two Zn2+ and two Sn3+ atoms to form distorted OZn2Sn2 tetrahedra that share corners with twelve OZn2Sn2 tetrahedra and edges with three OZnSn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Zn2+ and two equivalent Sn3+ atoms. In the fourteenth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form distorted OZnSn3 tetrahedra that share corners with twelve OZn2Sn2 tetrahedra and edges with three OZnSn3 tetrahedra. In the fifteenth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form OZnSn3 tetrahedra that share corners with eight OZnSn3 tetrahedra, corners with two equivalent OSn4 trigonal pyramids, and edges with two equivalent OZn2Sn2 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Sn3+ atoms to form distorted OSn4 trigonal pyramids that share corners with four OZn2Sn2 tetrahedra and an edgeedge with one OZnSn3 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Zn2+ and three Sn3+ atoms. In the eighteenth O2- site, O2- is bonded to one Zn2+ and three Sn3+ atoms to form distorted OZnSn3 tetrahedra that share corners with nine OZn2Sn2 tetrahedra and an edgeedge with one OSn4 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SnO2)2 by Materials Project

Ca(SnO2)2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are a spread of Ca–O bond distances ranging from 2.23–2.50 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four SnO6 octahedra. There are two shorter (2.39 Å) and four longer (2.44 Å) Ca–O bond lengths. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four SnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.42 Å. In the fourth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.44 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 octahedra that share corners with six SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four equivalent SnO6 octahedra. There are two shorter (2.34 Å) and four longer (2.42 Å) Ca–O bond lengths. In the sixth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five SnO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five SnO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.41 Å. There are nine inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent CaO4 tetrahedra, corners with four SnO4 tetrahedra, edges with three CaO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.09–2.19 Å. In the second Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–74°. There are a spread of Sn–O bond distances ranging from 2.13–2.71 Å. In the third Sn3+ site, Sn3+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent SnO4 tetrahedra, edges with two CaO6 octahedra, and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.29–2.72 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six SnO4 tetrahedra, edges with two equivalent SnO6 octahedra, and edges with four CaO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.14 Å. In the fifth Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–74°. There are a spread of Sn–O bond distances ranging from 2.13–2.72 Å. In the sixth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one CaO4 tetrahedra, corners with five SnO4 tetrahedra, edges with three CaO6 octahedra, and edges with three SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.18 Å. In the seventh Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of Sn–O bond distances ranging from 2.13–2.71 Å. In the eighth Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with six CaO6 octahedra and corners with six SnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–74°. There are a spread of Sn–O bond distances ranging from 2.14–2.71 Å. In the ninth Sn3+ site, Sn3+ is bonded to four O2- atoms to form distorted SnO4 tetrahedra that share corners with three CaO6 octahedra and corners with nine SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–75°. There are a spread of Sn–O bond distances ranging from 2.10–2.77 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form distorted OCa2Sn2 tetrahedra that share corners with five OCa2Sn2 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, and an edgeedge with one OCa2Sn2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three Sn3+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form a mixture of distorted corner and edge-sharing OCa2Sn2 tetrahedra. In the fifth O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form a mixture of distorted corner and edge-sharing OCaSn3 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the seventh O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form distorted OCa2Sn2 tetrahedra that share corners with eight OCa2Sn2 tetrahedra and edges with two OCaSn3 tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the ninth O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form a mixture of distorted corner and edge-sharing OCaSn3 tetrahedra. In the tenth O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form distorted OCa2Sn2 tetrahedra that share corners with five OCa2Sn2 tetrahedra, a cornercorner with one OSn4 trigonal pyramid, and edges with two OCa2Sn2 tetrahedra. In the eleventh O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form a mixture of distorted corner and edge-sharing OCaSn3 tetrahedra. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Sn3+ atoms to form distorted OCa2Sn2 tetrahedra that share corners with nine OCa2Sn2 tetrahedra and edges with two OCaSn3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two equivalent Sn3+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three Sn3+ atoms to form distorted OCaSn3 tetrahedra that share corners with five OCa2Sn2 tetrahedra, corners with two equivalent OSn4 trigonal pyramids, and edges with two equivalent OCa2Sn2 tetrahedra. In the sixteenth O2- site, O2- is bonded to four Sn3+ atoms to form distorted corner-sharing OSn4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnO2 by Materials Project

SnO2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are nine inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra, corners with two equivalent SnO4 trigonal pyramids, and edges with four SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.30 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 trigonal pyramid and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.33 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 tetrahedra, corners with two equivalent SnO4 trigonal pyramids, and edges with four equivalent SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.29 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form edge-sharing SnO6 octahedra. There are three shorter (2.06 Å) and three longer (2.19 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 58–68°. There are three shorter (2.05 Å) and one longer (2.10 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.17 Å. In the seventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share a cornercorner with one SnO4 trigonal pyramid and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.34 Å. In the eighth Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent SnO4 tetrahedra and edges with five SnO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.10–2.17 Å. In the ninth Sn4+ site, Sn4+ is bonded to four O2- atoms to form corner-sharing SnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Sn–O bond distances ranging from 2.01–2.03 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two Sn4+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the third O2- site, O2- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the fourth O2- site, O2- is bonded in a water-like geometry to two Sn4+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Sn4+ atoms. In the ninth O2- site, O2- is bonded in a water-like geometry to two equivalent Sn4+ atoms. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Sn4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to four Sn4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sn4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn4+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu6SnGe by Materials Project

Cu6SnGe crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Cu sites. In the first Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form distorted CuCu8Sn2Ge2 cuboctahedra that share corners with four equivalent GeCu12 cuboctahedra, corners with fourteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent GeCu12 cuboctahedra, edges with four equivalent SnCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Sn2Ge2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.94 Å. Both Cu–Sn bond lengths are 2.71 Å. There are one shorter (2.63 Å) and one longer (2.69 Å) Cu–Ge bond lengths. In the second Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form distorted CuCu8Sn2Ge2 cuboctahedra that share corners with four equivalent SnCu12 cuboctahedra, corners with fourteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent SnCu12 cuboctahedra, edges with four equivalent GeCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, and faces with sixteen CuCu8Sn2Ge2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.60–2.94 Å. There are one shorter (2.72 Å) and one longer (2.77 Å) Cu–Sn bond lengths. Both Cu–Ge bond lengths are 2.62 Å. In the third Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form CuCu8Sn2Ge2 cuboctahedra that share corners with eight equivalent SnCu12 cuboctahedra, corners with ten CuCu8Sn2Ge2 cuboctahedra, edges with eighteen CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra. Both Cu–Sn bond lengths are 2.77 Å. Both Cu–Ge bond lengths are 2.63 Å. In the fourth Cu site, Cu is bonded to eight Cu, two equivalent Sn, and two equivalent Ge atoms to form distorted CuCu8Sn2Ge2 cuboctahedra that share corners with eight equivalent GeCu12 cuboctahedra, corners with ten CuCu8Sn2Ge2 cuboctahedra, edges with eighteen CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, faces with four equivalent SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra. Both Cu–Sn bond lengths are 2.73 Å. Both Cu–Ge bond lengths are 2.77 Å. Sn is bonded to twelve Cu atoms to form SnCu12 cuboctahedra that share corners with two equivalent SnCu12 cuboctahedra, corners with sixteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent SnCu12 cuboctahedra, edges with four equivalent GeCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent SnCu12 cuboctahedra, faces with four equivalent GeCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra. Ge is bonded to twelve Cu atoms to form GeCu12 cuboctahedra that share corners with two equivalent GeCu12 cuboctahedra, corners with sixteen CuCu8Sn2Ge2 cuboctahedra, edges with two equivalent GeCu12 cuboctahedra, edges with four equivalent SnCu12 cuboctahedra, edges with twelve CuCu8Sn2Ge2 cuboctahedra, faces with two equivalent GeCu12 cuboctahedra, faces with four equivalent SnCu12 cuboctahedra, and faces with fourteen CuCu8Sn2Ge2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CdSn by Materials Project

Mg6CdSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Sn atoms to form distorted MgMg8Cd2Sn2 cuboctahedra that share corners with four equivalent SnMg10Cd2 cuboctahedra, corners with ten equivalent MgMg8Cd2Sn2 cuboctahedra, edges with two equivalent SnMg10Cd2 cuboctahedra, edges with four equivalent CdMg10Sn2 cuboctahedra, edges with ten MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.23 Å. Both Mg–Cd bond lengths are 3.13 Å. There are one shorter (3.18 Å) and one longer (3.23 Å) Mg–Sn bond lengths. In the second Mg site, Mg is bonded in a distorted linear geometry to ten Mg and two equivalent Sn atoms. There are four shorter (3.17 Å) and two longer (3.19 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 3.13 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent Sn atoms to form distorted MgMg8Cd2Sn2 cuboctahedra that share corners with four equivalent CdMg10Sn2 cuboctahedra, corners with fourteen MgMg8Cd2Sn2 cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with four equivalent SnMg10Cd2 cuboctahedra, edges with eight MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd2Sn2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.09–3.23 Å. There are one shorter (3.08 Å) and one longer (3.32 Å) Mg–Cd bond lengths. Both Mg–Sn bond lengths are 3.17 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Cd atoms to form distorted MgMg10Cd2 cuboctahedra that share corners with four equivalent CdMg10Sn2 cuboctahedra, corners with fourteen MgMg8Cd2Sn2 cuboctahedra, edges with two equivalent CdMg10Sn2 cuboctahedra, edges with twelve MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with six equivalent SnMg10Cd2 cuboctahedra, and faces with ten MgMg8Cd2Sn2 cuboctahedra. Both Mg–Cd bond lengths are 3.13 Å. Cd is bonded to ten Mg and two equivalent Sn atoms to form CdMg10Sn2 cuboctahedra that share corners with six equivalent CdMg10Sn2 cuboctahedra, corners with twelve MgMg8Cd2Sn2 cuboctahedra, edges with four equivalent SnMg10Cd2 cuboctahedra, edges with fourteen MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with ten MgMg8Cd2Sn2 cuboctahedra. Both Cd–Sn bond lengths are 3.31 Å. Sn is bonded to ten Mg and two equivalent Cd atoms to form SnMg10Cd2 cuboctahedra that share corners with six equivalent SnMg10Cd2 cuboctahedra, corners with eight equivalent MgMg8Cd2Sn2 cuboctahedra, edges with four equivalent CdMg10Sn2 cuboctahedra, edges with twelve MgMg8Cd2Sn2 cuboctahedra, faces with two equivalent CdMg10Sn2 cuboctahedra, faces with two equivalent SnMg10Cd2 cuboctahedra, and faces with fourteen MgMg8Cd2Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrMn6(GaSn2)2 by Materials Project

ZrMn6(GaSn2)2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Zr is bonded to two equivalent Ga and six equivalent Sn atoms to form edge-sharing ZrGa2Sn6 hexagonal bipyramids. Both Zr–Ga bond lengths are 2.80 Å. All Zr–Sn bond lengths are 3.07 Å. Mn is bonded in a 12-coordinate geometry to two equivalent Ga and four Sn atoms. Both Mn–Ga bond lengths are 2.71 Å. There are two shorter (2.71 Å) and two longer (2.73 Å) Mn–Sn bond lengths. Ga is bonded to one Zr and six equivalent Mn atoms to form corner-sharing GaZrMn6 hexagonal pyramids. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiPrSn2 by Materials Project

LiPrSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Pr and five Sn atoms. All Li–Pr bond lengths are 3.47 Å. There are a spread of Li–Sn bond distances ranging from 2.53–2.71 Å. Pr is bonded in a 4-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.43–3.65 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Pr atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Pr atoms to form a mixture of distorted edge and face-sharing SnLi4Pr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTmSn2 by Materials Project

LiTmSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Tm and five Sn atoms. All Li–Tm bond lengths are 3.37 Å. There are a spread of Li–Sn bond distances ranging from 2.45–2.67 Å. Tm is bonded in a 12-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.32–3.61 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Tm atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Tm atoms to form a mixture of face and edge-sharing SnLi4Tm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Zn5Sn by Materials Project

Ce2Zn5Sn crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to thirteen Zn and two equivalent Sn atoms. There are a spread of Ce–Zn bond distances ranging from 3.08–3.26 Å. Both Ce–Sn bond lengths are 3.33 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to ten Zn and four equivalent Sn atoms. There are a spread of Ce–Zn bond distances ranging from 3.20–3.59 Å. All Ce–Sn bond lengths are 3.28 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Ce and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.52–2.89 Å. In the second Zn site, Zn is bonded in a 1-coordinate geometry to five Ce, four Zn, and one Sn atom. The Zn–Zn bond length is 2.53 Å. The Zn–Sn bond length is 2.66 Å. In the third Zn site, Zn is bonded in a 1-coordinate geometry to five Ce, six Zn, and one Sn atom. The Zn–Sn bond length is 2.66 Å. Sn is bonded in a 9-coordinate geometry to six Ce and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiMnSn4 by Materials Project

TiMnSn4 is Khatyrkite-derived structured and crystallizes in the hexagonal P6_222 space group. The structure is three-dimensional. Ti is bonded in a 10-coordinate geometry to two equivalent Mn and eight Sn atoms. Both Ti–Mn bond lengths are 2.76 Å. There are four shorter (2.83 Å) and four longer (2.87 Å) Ti–Sn bond lengths. Mn is bonded in a 10-coordinate geometry to two equivalent Ti and eight Sn atoms. There are four shorter (2.82 Å) and four longer (2.87 Å) Mn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ti and two equivalent Mn atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ti and two equivalent Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLuSn2 by Materials Project

LiLuSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Lu and five Sn atoms. All Li–Lu bond lengths are 3.35 Å. There are a spread of Li–Sn bond distances ranging from 2.45–2.67 Å. Lu is bonded in a 12-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.31–3.61 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Lu atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Lu atoms to form a mixture of edge and face-sharing SnLi4Lu4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg6Sn by Materials Project

BaMg6Sn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to ten Mg and two equivalent Sn atoms to form a mixture of corner and face-sharing BaMg10Sn2 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.43–3.58 Å. Both Ba–Sn bond lengths are 3.37 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ba, eight Mg, and one Sn atom. There are a spread of Mg–Mg bond distances ranging from 3.24–3.40 Å. The Mg–Sn bond length is 3.42 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba, four Mg, and two equivalent Sn atoms. There are one shorter (3.10 Å) and one longer (3.21 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 3.23 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to six Mg and two equivalent Sn atoms. Both Mg–Mg bond lengths are 3.38 Å. Both Mg–Sn bond lengths are 3.39 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Ba and eight Mg atoms. Sn is bonded in a 10-coordinate geometry to two equivalent Ba and eight Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSmSn2 by Materials Project

LiSmSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Li is bonded in a 5-coordinate geometry to four equivalent Sm and five Sn atoms. All Li–Sm bond lengths are 3.45 Å. There are a spread of Li–Sn bond distances ranging from 2.50–2.68 Å. Sm is bonded in a 4-coordinate geometry to four equivalent Li and ten Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.39–3.64 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to one Li and six equivalent Sm atoms. In the second Sn site, Sn is bonded to four equivalent Li and four equivalent Sm atoms to form a mixture of distorted edge and face-sharing SnLi4Sm4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeMnSn2 by Materials Project

CeMnSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to four equivalent Mn and ten Sn atoms. All Ce–Mn bond lengths are 3.57 Å. There are a spread of Ce–Sn bond distances ranging from 3.38–3.61 Å. Mn is bonded in a 5-coordinate geometry to four equivalent Ce and five Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.53–2.65 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to six equivalent Ce and one Mn atom. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Mn atoms.

36 MATERIALS SCIENCE↗