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DOE OSTI2020

Materials Data on Sn13Pd20 by Materials Project

Pd20Sn13 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twenty-two inequivalent Pd sites. In the first Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.87–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.81–2.99 Å. In the second Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.89–3.00 Å. There are a spread of Pd–Sn bond distances ranging from 2.81–2.95 Å. In the third Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.84–2.99 Å. There are a spread of Pd–Sn bond distances ranging from 2.80–2.96 Å. In the fourth Pd site, Pd is bonded in a 11-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–3.03 Å. There are a spread of Pd–Sn bond distances ranging from 2.69–2.96 Å. In the fifth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.68–2.97 Å. In the sixth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.86–3.08 Å. There are a spread of Pd–Sn bond distances ranging from 2.71–2.98 Å. In the seventh Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.89–3.04 Å. There are a spread of Pd–Sn bond distances ranging from 2.69–2.95 Å. In the eighth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.88–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.70–2.98 Å. In the ninth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.82–3.03 Å. There are a spread of Pd–Sn bond distances ranging from 2.67–2.90 Å. In the tenth Pd site, Pd is bonded in a 3-coordinate geometry to seven Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.85–3.04 Å. There are a spread of Pd–Sn bond distances ranging from 2.78–3.29 Å. In the eleventh Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and seven Sn atoms. There are one shorter (2.89 Å) and one longer (3.03 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.78–3.37 Å. In the twelfth Pd site, Pd is bonded in a 4-coordinate geometry to six Pd and seven Sn atoms. There are one shorter (2.87 Å) and one longer (2.97 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.82–3.38 Å. In the thirteenth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are two shorter (2.88 Å) and two longer (3.00 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.77–2.92 Å. In the fourteenth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Pd bond distances ranging from 2.83–3.02 Å. There are a spread of Pd–Sn bond distances ranging from 2.78–2.96 Å. In the fifteenth Pd site, Pd is bonded in a 5-coordinate geometry to six Pd and five Sn atoms. There are one shorter (2.86 Å) and one longer (2.98 Å) Pd–Pd bond lengths. There are a spread of Pd–Sn bond distances ranging from 2.68–2.85 Å. In the sixteenth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. The Pd–Pd bond length is 2.98 Å. There are a spread of Pd–Sn bond distances ranging from 2.71–2.93 Å. In the seventeenth Pd site, Pd is bonded in a 6-coordinate geometry to five Pd and six Sn atoms. The Pd–Pd bond length is 2.97 Å. There are a spread of Pd–Sn bond distances ranging from 2.69–2.94 Å. In the eighteenth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.77–2.88 Å. In the nineteenth Pd site, Pd is bonded in a 12-coordinate geometry to six Pd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.78–2.92 Å. In the twentieth Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Sn bond distances ranging from 2.83–2.96 Å. In the twenty-first Pd site, Pd is bonded to six Pd and six Sn atoms to form a mixture of distorted face and corner-sharing PdSn6Pd6 cuboctahedra. There are a spread of Pd–Sn bond distances ranging from 2.80–2.99 Å. In the twenty-second Pd site, Pd is bonded in a 12-coordinate geometry to eight Pd and six Sn atoms. There are a spread of Pd–Sn bond distances ranging from 3.19–3.25 Å. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to nine Pd atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to nine Pd atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to nine Pd atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the eighth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the ninth Sn site, Sn is bonded in a 10-coordinate geometry to ten Pd atoms. In the tenth Sn site, Sn is bonded in a 7-coordinate geometry to nine Pd atoms. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to eight Pd atoms. In the twelfth Sn site, Sn is bonded in a 7-coordinate geometry to eight Pd atoms. In the thirteenth Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cu19Sn16 by Materials Project

Cu19Sn16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and six Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.69 Å. There are a spread of Cu–Sn bond distances ranging from 2.67–2.85 Å. In the second Cu site, Cu is bonded in a distorted q6 geometry to four Cu and six Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.73 Å. There are a spread of Cu–Sn bond distances ranging from 2.72–2.88 Å. In the third Cu site, Cu is bonded in a distorted q6 geometry to four Cu and six Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.58–2.74 Å. There are a spread of Cu–Sn bond distances ranging from 2.79–2.87 Å. In the fourth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and six Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.72 Å. There are a spread of Cu–Sn bond distances ranging from 2.72–2.88 Å. In the fifth Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. There are one shorter (2.54 Å) and one longer (2.62 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.64–2.87 Å. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six Sn atoms. There are two shorter (2.60 Å) and one longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.69–2.89 Å. In the seventh Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and six Sn atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.67–2.90 Å. In the eighth Cu site, Cu is bonded in a 10-coordinate geometry to four Cu and six Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.59–2.75 Å. There are a spread of Cu–Sn bond distances ranging from 2.73–2.91 Å. In the ninth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and six Sn atoms. There are one shorter (2.55 Å) and one longer (2.72 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.71–2.83 Å. In the tenth Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and six Sn atoms. There are one shorter (2.61 Å) and one longer (2.70 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.71–2.80 Å. In the eleventh Cu site, Cu is bonded in a 9-coordinate geometry to three Cu and six Sn atoms. There are one shorter (2.56 Å) and one longer (2.71 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.71–2.81 Å. In the twelfth Cu site, Cu is bonded in a body-centered cubic geometry to two Cu and six Sn atoms. The Cu–Cu bond length is 2.59 Å. There are a spread of Cu–Sn bond distances ranging from 2.68–2.87 Å. In the thirteenth Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. The Cu–Cu bond length is 2.64 Å. There are a spread of Cu–Sn bond distances ranging from 2.70–2.91 Å. In the fourteenth Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. The Cu–Cu bond length is 2.67 Å. There are a spread of Cu–Sn bond distances ranging from 2.70–2.86 Å. In the fifteenth Cu site, Cu is bonded in a distorted q6 geometry to three Cu and six Sn atoms. The Cu–Cu bond length is 2.64 Å. There are a spread of Cu–Sn bond distances ranging from 2.70–2.94 Å. In the sixteenth Cu site, Cu is bonded in a body-centered cubic geometry to two Cu and six Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.71–2.81 Å. In the seventeenth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.64–2.77 Å. In the eighteenth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.64–2.77 Å. In the nineteenth Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.63–2.78 Å. There are sixteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Cu atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to eight Cu atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to six Cu atoms. In the ninth Sn site, Sn is bonded in a 6-coordinate geometry to six Cu atoms. In the tenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the twelfth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the thirteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the fourteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the fifteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Cu atoms. In the sixteenth Sn site, Sn is bonded in a 6-coordinate geometry to six Cu atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sn14Sb11Pt8 by Materials Project

Pt8Sn14Sb11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to two Sn+3.43+ and four Sb+2.91- atoms to form PtSn2Sb4 octahedra that share corners with six PtSn3Sb3 octahedra and corners with two SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. Both Pt–Sn bond lengths are 2.71 Å. There are a spread of Pt–Sb bond distances ranging from 2.69–2.72 Å. In the second Pt2- site, Pt2- is bonded to four Sn+3.43+ and two Sb+2.91- atoms to form PtSn4Sb2 octahedra that share corners with six PtSn4Sb3 octahedra and corners with three SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Pt–Sn bond distances ranging from 2.69–2.73 Å. Both Pt–Sb bond lengths are 2.70 Å. In the third Pt2- site, Pt2- is bonded to three Sn+3.43+ and three Sb+2.91- atoms to form PtSn3Sb3 octahedra that share corners with six PtSn2Sb4 octahedra and corners with two SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are two shorter (2.70 Å) and one longer (2.71 Å) Pt–Sn bond lengths. There are a spread of Pt–Sb bond distances ranging from 2.69–2.71 Å. In the fourth Pt2- site, Pt2- is bonded to three Sn+3.43+ and three Sb+2.91- atoms to form PtSn3Sb3 octahedra that share corners with six PtSn2Sb4 octahedra, a cornercorner with one SbSn2Pt2 tetrahedra, and corners with two SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Pt–Sn bond distances ranging from 2.68–2.71 Å. There are two shorter (2.70 Å) and one longer (2.71 Å) Pt–Sb bond lengths. In the fifth Pt2- site, Pt2- is bonded to three Sn+3.43+ and three Sb+2.91- atoms to form PtSn3Sb3 octahedra that share corners with six PtSn4Sb3 octahedra, a cornercorner with one SbSn2Pt2 tetrahedra, and corners with two SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are two shorter (2.70 Å) and one longer (2.71 Å) Pt–Sn bond lengths. There are one shorter (2.69 Å) and two longer (2.70 Å) Pt–Sb bond lengths. In the sixth Pt2- site, Pt2- is bonded to four Sn+3.43+ and two Sb+2.91- atoms to form PtSn4Sb2 octahedra that share corners with six PtSn4Sb3 octahedra and corners with two SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Pt–Sn bond distances ranging from 2.67–2.72 Å. There are one shorter (2.69 Å) and one longer (2.70 Å) Pt–Sb bond lengths. In the seventh Pt2- site, Pt2- is bonded to four Sn+3.43+ and two Sb+2.91- atoms to form PtSn4Sb2 octahedra that share corners with six PtSn2Sb4 octahedra and corners with three SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are one shorter (2.69 Å) and three longer (2.70 Å) Pt–Sn bond lengths. There are one shorter (2.67 Å) and one longer (2.68 Å) Pt–Sb bond lengths. In the eighth Pt2- site, Pt2- is bonded to four Sn+3.43+ and three Sb+2.91- atoms to form distorted PtSn4Sb3 octahedra that share corners with six PtSn4Sb2 octahedra and corners with two SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of Pt–Sn bond distances ranging from 2.72–3.29 Å. There are a spread of Pt–Sb bond distances ranging from 2.70–2.72 Å. There are fourteen inequivalent Sn+3.43+ sites. In the first Sn+3.43+ site, Sn+3.43+ is bonded in a trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.99 Å. In the second Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.92 Å. In the third Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.97 Å. In the fourth Sn+3.43+ site, Sn+3.43+ is bonded to two Pt2- and two Sb+2.91- atoms to form distorted SnSb2Pt2 tetrahedra that share corners with four PtSn4Sb3 octahedra, a cornercorner with one SbSn2Pt2 tetrahedra, and an edgeedge with one SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are one shorter (2.93 Å) and one longer (2.99 Å) Sn–Sb bond lengths. In the fifth Sn+3.43+ site, Sn+3.43+ is bonded to two Pt2- and two Sb+2.91- atoms to form distorted SnSb2Pt2 tetrahedra that share corners with four PtSn4Sb3 octahedra and an edgeedge with one SnSb2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. There are one shorter (2.94 Å) and one longer (3.01 Å) Sn–Sb bond lengths. In the sixth Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 3.05 Å. In the seventh Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.93 Å. In the eighth Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.95 Å. In the ninth Sn+3.43+ site, Sn+3.43+ is bonded in a bent 120 degrees geometry to two Pt2- atoms. In the tenth Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.97 Å. In the eleventh Sn+3.43+ site, Sn+3.43+ is bonded in an L-shaped geometry to one Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 3.47 Å. In the twelfth Sn+3.43+ site, Sn+3.43+ is bonded in a trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.98 Å. In the thirteenth Sn+3.43+ site, Sn+3.43+ is bonded in a trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 2.99 Å. In the fourteenth Sn+3.43+ site, Sn+3.43+ is bonded in a distorted trigonal non-coplanar geometry to two Pt2- and one Sb+2.91- atom. The Sn–Sb bond length is 3.01 Å. There are eleven inequivalent Sb+2.91- sites. In the first Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. The Sb–Sb bond length is 2.96 Å. In the second Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. The Sb–Sb bond length is 2.93 Å. In the third Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. The Sb–Sb bond length is 2.98 Å. In the fourth Sb+2.91- site, Sb+2.91- is bonded in a 2-coordinate geometry to two Pt2-, two Sn+3.43+, and one Sb+2.91- atom. The Sb–Sb bond length is 2.99 Å. In the fifth Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. In the sixth Sb+2.91- site, Sb+2.91- is bonded to two Pt2- and two Sn+3.43+ atoms to form distorted SbSn2Pt2 tetrahedra that share corners with four PtSn4Sb2 octahedra and an edgeedge with one SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 70–72°. In the seventh Sb+2.91- site, Sb+2.91- is bonded to two Pt2- and two Sn+3.43+ atoms to form distorted SbSn2Pt2 tetrahedra that share corners with four PtSn4Sb2 octahedra, a cornercorner with one SbSn2Pt2 tetrahedra, and an edgeedge with one SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°. In the eighth Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. In the ninth Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom. In the tenth Sb+2.91- site, Sb+2.91- is bonded to two Pt2- and two Sn+3.43+ atoms to form distorted SbSn2Pt2 tetrahedra that share corners with four PtSn4Sb2 octahedra, a cornercorner with one SnSb2Pt2 tetrahedra, and a cornercorner with one SbSn2Pt2 tetrahedra. The corner-sharing octahedra tilt angles range from 69–71°. In the eleventh Sb+2.91- site, Sb+2.91- is bonded in a 4-coordinate geometry to two Pt2-, one Sn+3.43+, and one Sb+2.91- atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Nd5Sn15Rh8 by Materials Project

Nd5Rh8Sn15 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are five inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to four Rh and nine Sn atoms. There are two shorter (3.47 Å) and two longer (3.49 Å) Nd–Rh bond lengths. There are a spread of Nd–Sn bond distances ranging from 3.21–3.61 Å. In the second Nd site, Nd is bonded in a 6-coordinate geometry to seven Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.20–3.39 Å. In the third Nd site, Nd is bonded in a 6-coordinate geometry to four Rh and nine Sn atoms. There are two shorter (3.41 Å) and two longer (3.54 Å) Nd–Rh bond lengths. There are a spread of Nd–Sn bond distances ranging from 3.18–3.57 Å. In the fourth Nd site, Nd is bonded in a 6-coordinate geometry to two equivalent Rh and seven Sn atoms. Both Nd–Rh bond lengths are 3.37 Å. There are a spread of Nd–Sn bond distances ranging from 3.22–3.39 Å. In the fifth Nd site, Nd is bonded in a 4-coordinate geometry to four Rh atoms. There are a spread of Nd–Rh bond distances ranging from 2.90–3.06 Å. There are eight inequivalent Rh sites. In the first Rh site, Rh is bonded in a 7-coordinate geometry to four Nd and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.68–2.80 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.88 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to three Nd and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.68–2.96 Å. In the fourth Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.71–2.90 Å. In the fifth Rh site, Rh is bonded in a 7-coordinate geometry to two equivalent Nd and seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.86 Å. In the sixth Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.74–2.85 Å. In the seventh Rh site, Rh is bonded in a 7-coordinate geometry to two equivalent Nd and seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.71–2.88 Å. In the eighth Rh site, Rh is bonded in a 9-coordinate geometry to three Nd and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.68–2.90 Å. There are fifteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Nd and three Rh atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to three Nd, three Rh, and one Sn atom. The Sn–Sn bond length is 3.24 Å. In the third Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Nd and three Rh atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to three Nd, three Rh, and one Sn atom. The Sn–Sn bond length is 3.25 Å. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to three Nd and three Rh atoms. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to three Nd, three Rh, and four Sn atoms. There are one shorter (3.18 Å) and two longer (3.21 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 3-coordinate geometry to three Nd and three Rh atoms. In the eighth Sn site, Sn is bonded in a 10-coordinate geometry to three Nd, three Rh, and four Sn atoms. The Sn–Sn bond length is 3.14 Å. In the ninth Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Nd and four Rh atoms. In the tenth Sn site, Sn is bonded in a 6-coordinate geometry to three Nd and four Rh atoms. In the eleventh Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Nd and four Rh atoms. In the twelfth Sn site, Sn is bonded in a 6-coordinate geometry to three Nd and four Rh atoms. In the thirteenth Sn site, Sn is bonded to four Rh and one Sn atom to form a mixture of distorted edge and corner-sharing SnSnRh4 tetrahedra. In the fourteenth Sn site, Sn is bonded in a 4-coordinate geometry to four Rh atoms. In the fifteenth Sn site, Sn is bonded to four Rh and one Sn atom to form a mixture of distorted edge and corner-sharing SnSnRh4 tetrahedra.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K4Sn21Hg2 by Materials Project

(K)2K2Hg2Sn21 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional and consists of eight potassium molecules and one K2Hg2Sn21 framework. In the K2Hg2Sn21 framework, there are two inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 3.91–3.96 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 4.17–4.22 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded to four Sn atoms to form HgSn4 tetrahedra that share corners with four SnSn3Hg tetrahedra and corners with six SnKSn4 trigonal bipyramids. All Hg–Sn bond lengths are 2.89 Å. In the second Hg site, Hg is bonded to four Sn atoms to form HgSn4 tetrahedra that share corners with four SnSn4 tetrahedra and corners with eight SnKSn4 trigonal bipyramids. There are three shorter (2.86 Å) and one longer (2.87 Å) Hg–Sn bond lengths. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to one K and four Sn atoms. There are three shorter (2.88 Å) and one longer (2.90 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share corners with three HgSn4 tetrahedra, corners with six SnSn4 tetrahedra, corners with two SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.87–2.96 Å. In the third Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share corners with two HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, corners with three SnKSn4 trigonal bipyramids, and edges with two SnKSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.87–2.93 Å. In the fourth Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share corners with two HgSn4 tetrahedra, corners with seven SnK2Sn4 tetrahedra, corners with three SnKSn4 trigonal bipyramids, and edges with two SnKSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.87–2.89 Å. In the fifth Sn site, Sn is bonded to four Sn atoms to form distorted SnSn4 tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, and corners with three SnKSn4 trigonal bipyramids. There are one shorter (2.94 Å) and one longer (2.96 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded to two equivalent K and four Sn atoms to form distorted SnK2Sn4 tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with fourteen SnSn4 tetrahedra, corners with two equivalent SnKSn4 trigonal bipyramids, edges with two SnK2Sn3Hg tetrahedra, and a faceface with one SnK2Sn4 tetrahedra. There are one shorter (2.93 Å) and one longer (2.95 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded to one Hg and three Sn atoms to form distorted SnSn3Hg tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, and corners with two SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.96 Å. In the eighth Sn site, Sn is bonded to one Hg and three Sn atoms to form distorted SnSn3Hg tetrahedra that share corners with eight SnSn3Hg tetrahedra and corners with three SnKSn4 trigonal bipyramids. In the ninth Sn site, Sn is bonded to two equivalent K, one Hg, and three Sn atoms to form distorted SnK2Sn3Hg tetrahedra that share corners with fifteen SnK2Sn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, edges with two SnK2Sn4 tetrahedra, and a faceface with one SnK2Sn3Hg tetrahedra. The Sn–Sn bond length is 2.95 Å. In the tenth Sn site, Sn is bonded to one Hg and three Sn atoms to form distorted SnSn3Hg tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with seven SnSn4 tetrahedra, and corners with four SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.96 Å. In the eleventh Sn site, Sn is bonded to two equivalent K and four Sn atoms to form distorted SnK2Sn4 tetrahedra that share a cornercorner with one HgSn4 tetrahedra, corners with fourteen SnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, edges with two SnK2Sn3Hg tetrahedra, and a faceface with one SnK2Sn4 tetrahedra. The Sn–Sn bond length is 2.94 Å. In the twelfth Sn site, Sn is bonded to two equivalent K, one Hg, and three Sn atoms to form distorted SnK2Sn3Hg tetrahedra that share corners with fifteen SnSn4 tetrahedra, corners with two equivalent SnKSn4 trigonal bipyramids, edges with two SnK2Sn4 tetrahedra, and a faceface with one SnK2Sn3Hg tetrahedra. In the thirteenth Sn site, Sn is bonded to four Sn atoms to form SnSn4 tetrahedra that share corners with four SnSn3Hg tetrahedra and corners with four SnKSn4 trigonal bipyramids.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Li22(VSn)7 by Materials Project

Li22(VSn)7 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li sites. In the first Li site, Li is bonded to four Li and four Sn atoms to form distorted LiLi4Sn4 tetrahedra that share corners with four LiLiV4Sn3 tetrahedra, edges with nine LiLi4Sn4 tetrahedra, and faces with three equivalent LiLi3Sn4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.91 Å) Li–Li bond lengths. There are three shorter (2.82 Å) and one longer (2.87 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.79 Å) and three longer (2.88 Å) Li–Li bond lengths. The Li–V bond length is 2.99 Å. All Li–Sn bond lengths are 2.82 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.79 Å) and three longer (2.88 Å) Li–Li bond lengths. The Li–V bond length is 2.99 Å. All Li–Sn bond lengths are 2.82 Å. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four Li, one V, and three equivalent Sn atoms. There are one shorter (2.84 Å) and three longer (2.89 Å) Li–Li bond lengths. The Li–V bond length is 3.02 Å. All Li–Sn bond lengths are 2.81 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.86 Å. In the sixth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.83 Å. In the seventh Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.82 Å. In the eighth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sn atoms. All Li–Sn bond lengths are 2.83 Å. In the ninth Li site, Li is bonded to one Li and four V atoms to form distorted LiLiV4 tetrahedra that share corners with nine LiLiV4 tetrahedra and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 2.98 Å. There are one shorter (2.84 Å) and three longer (2.88 Å) Li–V bond lengths. In the tenth Li site, Li is bonded to one Li, four V, and three equivalent Sn atoms to form distorted LiLiV4Sn3 tetrahedra that share corners with four LiLi4Sn4 tetrahedra, edges with six equivalent LiLiV4Sn3 tetrahedra, and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 3.01 Å. There are three shorter (2.88 Å) and one longer (2.90 Å) Li–V bond lengths. All Li–Sn bond lengths are 3.23 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to one Li, one V, and three equivalent Sn atoms. The Li–Li bond length is 2.85 Å. The Li–V bond length is 2.97 Å. All Li–Sn bond lengths are 2.91 Å. In the twelfth Li site, Li is bonded to one Li and four V atoms to form distorted LiLiV4 tetrahedra that share corners with nine LiLiV4 tetrahedra and faces with three equivalent LiLi3V3Sn tetrahedra. The Li–Li bond length is 2.99 Å. There are three shorter (2.88 Å) and one longer (2.89 Å) Li–V bond lengths. In the thirteenth Li site, Li is bonded in a 6-coordinate geometry to six V atoms. There are three shorter (2.80 Å) and three longer (2.84 Å) Li–V bond lengths. In the fourteenth Li site, Li is bonded in a 6-coordinate geometry to six V and three equivalent Sn atoms. All Li–V bond lengths are 2.81 Å. All Li–Sn bond lengths are 3.30 Å. In the fifteenth Li site, Li is bonded in a 11-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.30 Å. All Li–Sn bond lengths are 3.30 Å. In the sixteenth Li site, Li is bonded in a 4-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.32 Å. All Li–Sn bond lengths are 3.29 Å. In the seventeenth Li site, Li is bonded in a 11-coordinate geometry to eight Li and six Sn atoms. All Li–Li bond lengths are 2.82 Å. There are three shorter (3.19 Å) and three longer (3.35 Å) Li–Sn bond lengths. In the eighteenth Li site, Li is bonded in a 11-coordinate geometry to eight Li, three equivalent V, and three equivalent Sn atoms. All Li–Li bond lengths are 2.84 Å. All Li–V bond lengths are 3.30 Å. All Li–Sn bond lengths are 3.30 Å. In the nineteenth Li site, Li is bonded to three equivalent Li and four Sn atoms to form distorted LiLi3Sn4 tetrahedra that share corners with four LiLi4Sn4 tetrahedra, edges with six equivalent LiLi3Sn4 tetrahedra, and faces with three equivalent LiLi4Sn4 tetrahedra. There are three shorter (2.81 Å) and one longer (2.89 Å) Li–Sn bond lengths. In the twentieth Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4 tetrahedra, edges with six equivalent LiLi3V3Sn tetrahedra, and faces with three equivalent LiLiV4 tetrahedra. All Li–V bond lengths are 2.86 Å. The Li–Sn bond length is 2.85 Å. In the twenty-first Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4 tetrahedra, edges with six equivalent LiLi3V3Sn tetrahedra, and faces with three equivalent LiLiV4 tetrahedra. All Li–V bond lengths are 2.86 Å. The Li–Sn bond length is 2.85 Å. In the twenty-second Li site, Li is bonded to three equivalent Li, three equivalent V, and one Sn atom to form distorted LiLi3V3Sn tetrahedra that share corners with four LiLiV4Sn3 tetrahedra, edges with nine LiLi4Sn4 tetrahedra, and faces with three equivalent LiLiV4Sn3 tetrahedra. All Li–V bond lengths are 2.87 Å. The Li–Sn bond length is 2.83 Å. There are seven inequivalent V sites. In the first V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.76 Å) and three longer (2.87 Å) V–Sn bond lengths. In the second V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.90 Å) V–Sn bond lengths. In the third V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.78 Å) and three longer (2.87 Å) V–Sn bond lengths. In the fourth V site, V is bonded in a distorted body-centered cubic geometry to four Li and four Sn atoms. There are one shorter (2.77 Å) and three longer (2.89 Å) V–Sn bond lengths. In the fifth V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.86 Å. In the sixth V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.86 Å. In the seventh V site, V is bonded in a distorted body-centered cubic geometry to ten Li and one Sn atom. The V–Sn bond length is 2.85 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to fourteen Li atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Li and four V atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Li and five V atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Li and five V atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to nine Li and five V atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to ten Li atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Cu81Sn22 by Materials Project

Cu81Sn22 is gamma-brass-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are twenty-eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.69 Å. There are one shorter (2.61 Å) and four longer (2.90 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to six Cu and five Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.55–2.70 Å. There are one shorter (2.62 Å) and four longer (2.90 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a distorted q6 geometry to twelve Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.55 Å. In the fourth Cu site, Cu is bonded in a distorted q6 geometry to twelve Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.46–2.55 Å. In the fifth Cu site, Cu is bonded in a 10-coordinate geometry to seven Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.70 Å. There are one shorter (2.79 Å) and two longer (2.88 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to seven Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.51–2.70 Å. There are one shorter (2.78 Å) and two longer (2.88 Å) Cu–Sn bond lengths. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to seven Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.52–2.71 Å. There are one shorter (2.78 Å) and two longer (2.88 Å) Cu–Sn bond lengths. In the eighth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.56–2.84 Å. There are one shorter (2.70 Å) and two longer (2.91 Å) Cu–Sn bond lengths. In the ninth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.89 Å. There are one shorter (2.77 Å) and two longer (2.90 Å) Cu–Sn bond lengths. In the tenth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.85 Å. There are a spread of Cu–Sn bond distances ranging from 2.74–2.92 Å. In the eleventh Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Sn atoms. All Cu–Cu bond lengths are 2.65 Å. All Cu–Sn bond lengths are 2.70 Å. In the twelfth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three Sn atoms. All Cu–Cu bond lengths are 2.66 Å. There are two shorter (2.69 Å) and one longer (2.70 Å) Cu–Sn bond lengths. In the thirteenth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three equivalent Sn atoms. There are three shorter (2.59 Å) and three longer (2.76 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.70 Å. In the fourteenth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three Sn atoms. There are three shorter (2.59 Å) and two longer (2.77 Å) Cu–Cu bond lengths. All Cu–Sn bond lengths are 2.70 Å. In the fifteenth Cu site, Cu is bonded in a 10-coordinate geometry to six Cu and four Sn atoms. There are one shorter (2.64 Å) and two longer (2.86 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.57–2.87 Å. In the sixteenth Cu site, Cu is bonded in a 11-coordinate geometry to seven Cu and four Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.61–2.88 Å. There are a spread of Cu–Sn bond distances ranging from 2.60–2.85 Å. In the seventeenth Cu site, Cu is bonded in a 11-coordinate geometry to seven Cu and four Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.62–2.88 Å. There are a spread of Cu–Sn bond distances ranging from 2.62–2.85 Å. In the eighteenth Cu site, Cu is bonded in a distorted q6 geometry to nine Cu and three equivalent Sn atoms. All Cu–Cu bond lengths are 2.59 Å. All Cu–Sn bond lengths are 2.64 Å. In the nineteenth Cu site, Cu is bonded in a 12-coordinate geometry to nine Cu and three Sn atoms. All Cu–Cu bond lengths are 2.61 Å. All Cu–Sn bond lengths are 2.65 Å. In the twentieth Cu site, Cu is bonded in a distorted q6 geometry to nine Cu and three equivalent Sn atoms. All Cu–Cu bond lengths are 2.60 Å. All Cu–Sn bond lengths are 2.83 Å. In the twenty-first Cu site, Cu is bonded in a distorted q6 geometry to nine Cu and three Sn atoms. Both Cu–Cu bond lengths are 2.60 Å. There are two shorter (2.82 Å) and one longer (2.84 Å) Cu–Sn bond lengths. In the twenty-second Cu site, Cu is bonded to nine Cu and three equivalent Sn atoms to form face-sharing CuCu9Sn3 cuboctahedra. All Cu–Sn bond lengths are 2.78 Å. In the twenty-third Cu site, Cu is bonded to nine Cu and three Sn atoms to form face-sharing CuCu9Sn3 cuboctahedra. All Cu–Sn bond lengths are 2.78 Å. In the twenty-fourth Cu site, Cu is bonded in a 2-coordinate geometry to eleven Cu and two equivalent Sn atoms. The Cu–Cu bond length is 2.68 Å. Both Cu–Sn bond lengths are 2.56 Å. In the twenty-fifth Cu site, Cu is bonded in a 2-coordinate geometry to eleven Cu and two Sn atoms. The Cu–Cu bond length is 2.69 Å. Both Cu–Sn bond lengths are 2.57 Å. In the twenty-sixth Cu site, Cu is bonded in a 12-coordinate geometry to eight Cu and four Sn atoms. The Cu–Cu bond length is 2.68 Å. There are a spread of Cu–Sn bond distances ranging from 2.72–2.82 Å. In the twenty-seventh Cu site, Cu is bonded in a 9-coordinate geometry to nine Cu and four Sn atoms. Both Cu–Cu bond lengths are 2.63 Å. There are two shorter (2.80 Å) and two longer (2.81 Å) Cu–Sn bond lengths. In the twenty-eighth Cu site, Cu is bonded in a 11-coordinate geometry to eight Cu and three Sn atoms. Both Cu–Cu bond lengths are 2.93 Å. There are two shorter (2.68 Å) and one longer (2.72 Å) Cu–Sn bond lengths. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to eleven Cu atoms. In the second Sn site, Sn is bonded in a 11-coordinate geometry to eleven Cu atoms. In the third Sn site, Sn is bonded in a 1-coordinate geometry to thirteen Cu atoms. In the fourth Sn site, Sn is bonded in a 1-coordinate geometry to thirteen Cu atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to twelve Cu atoms. In the sixth Sn site, Sn is bonded in a 11-coordinate geometry to eleven Cu atoms. In the seventh Sn site, Sn is bonded in a 11-coordinate geometry to eleven Cu atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sn16P15 by Materials Project

Sn16P15 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn+2.31+ sites. In the first Sn+2.31+ site, Sn+2.31+ is bonded in a water-like geometry to two P+2.47- atoms. There are one shorter (2.65 Å) and one longer (2.68 Å) Sn–P bond lengths. In the second Sn+2.31+ site, Sn+2.31+ is bonded in a 3-coordinate geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.77–2.91 Å. In the third Sn+2.31+ site, Sn+2.31+ is bonded in an L-shaped geometry to two P+2.47- atoms. There are one shorter (2.63 Å) and one longer (2.69 Å) Sn–P bond lengths. In the fourth Sn+2.31+ site, Sn+2.31+ is bonded in an L-shaped geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.68–3.18 Å. In the fifth Sn+2.31+ site, Sn+2.31+ is bonded in a distorted water-like geometry to two equivalent P+2.47- atoms. There are one shorter (2.71 Å) and one longer (3.15 Å) Sn–P bond lengths. In the sixth Sn+2.31+ site, Sn+2.31+ is bonded in an L-shaped geometry to two P+2.47- atoms. There are one shorter (2.56 Å) and one longer (2.60 Å) Sn–P bond lengths. In the seventh Sn+2.31+ site, Sn+2.31+ is bonded in a bent 150 degrees geometry to two P+2.47- atoms. There are one shorter (2.71 Å) and one longer (2.76 Å) Sn–P bond lengths. In the eighth Sn+2.31+ site, Sn+2.31+ is bonded in a bent 120 degrees geometry to two P+2.47- atoms. Both Sn–P bond lengths are 2.64 Å. In the ninth Sn+2.31+ site, Sn+2.31+ is bonded in an L-shaped geometry to two P+2.47- atoms. There are one shorter (2.68 Å) and one longer (2.98 Å) Sn–P bond lengths. In the tenth Sn+2.31+ site, Sn+2.31+ is bonded in a distorted trigonal planar geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.61–2.79 Å. In the eleventh Sn+2.31+ site, Sn+2.31+ is bonded in a trigonal non-coplanar geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.66–2.80 Å. In the twelfth Sn+2.31+ site, Sn+2.31+ is bonded in a 1-coordinate geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.62–3.08 Å. In the thirteenth Sn+2.31+ site, Sn+2.31+ is bonded in a distorted trigonal non-coplanar geometry to three P+2.47- atoms. There are a spread of Sn–P bond distances ranging from 2.62–3.08 Å. In the fourteenth Sn+2.31+ site, Sn+2.31+ is bonded in a distorted bent 150 degrees geometry to two P+2.47- atoms. There are one shorter (2.56 Å) and one longer (2.79 Å) Sn–P bond lengths. In the fifteenth Sn+2.31+ site, Sn+2.31+ is bonded in a bent 150 degrees geometry to two P+2.47- atoms. There are one shorter (2.68 Å) and one longer (2.82 Å) Sn–P bond lengths. In the sixteenth Sn+2.31+ site, Sn+2.31+ is bonded in a bent 120 degrees geometry to two P+2.47- atoms. There are one shorter (2.60 Å) and one longer (2.62 Å) Sn–P bond lengths. There are fifteen inequivalent P+2.47- sites. In the first P+2.47- site, P+2.47- is bonded in a trigonal planar geometry to two equivalent Sn+2.31+ and one P+2.47- atom. The P–P bond length is 2.12 Å. In the second P+2.47- site, P+2.47- is bonded to two Sn+2.31+ and two P+2.47- atoms to form corner-sharing PSn2P2 tetrahedra. There are one shorter (2.27 Å) and one longer (2.35 Å) P–P bond lengths. In the third P+2.47- site, P+2.47- is bonded in a distorted T-shaped geometry to three Sn+2.31+ atoms. In the fourth P+2.47- site, P+2.47- is bonded in a distorted trigonal non-coplanar geometry to two Sn+2.31+ and one P+2.47- atom. The P–P bond length is 2.07 Å. In the fifth P+2.47- site, P+2.47- is bonded in a distorted trigonal non-coplanar geometry to one Sn+2.31+ and two P+2.47- atoms. There are one shorter (2.25 Å) and one longer (2.27 Å) P–P bond lengths. In the sixth P+2.47- site, P+2.47- is bonded in a distorted square co-planar geometry to two Sn+2.31+ and two P+2.47- atoms. The P–P bond length is 2.24 Å. In the seventh P+2.47- site, P+2.47- is bonded in a distorted see-saw-like geometry to three Sn+2.31+ and one P+2.47- atom. The P–P bond length is 2.17 Å. In the eighth P+2.47- site, P+2.47- is bonded to three Sn+2.31+ and one P+2.47- atom to form distorted corner-sharing PSn3P tetrahedra. In the ninth P+2.47- site, P+2.47- is bonded in a 4-coordinate geometry to three Sn+2.31+ and one P+2.47- atom. In the tenth P+2.47- site, P+2.47- is bonded in a 5-coordinate geometry to five Sn+2.31+ atoms. In the eleventh P+2.47- site, P+2.47- is bonded in a 3-coordinate geometry to three Sn+2.31+ and two P+2.47- atoms. In the twelfth P+2.47- site, P+2.47- is bonded in a distorted trigonal non-coplanar geometry to one Sn+2.31+ and two P+2.47- atoms. The P–P bond length is 2.32 Å. In the thirteenth P+2.47- site, P+2.47- is bonded in a distorted trigonal non-coplanar geometry to two Sn+2.31+ and one P+2.47- atom. In the fourteenth P+2.47- site, P+2.47- is bonded in a 4-coordinate geometry to four Sn+2.31+ atoms. In the fifteenth P+2.47- site, P+2.47- is bonded in a see-saw-like geometry to two Sn+2.31+ and two P+2.47- atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Rb12Sn8GeO4 by Materials Project

Rb12Sn8GeO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twelve inequivalent Rb sites. In the first Rb site, Rb is bonded in a distorted single-bond geometry to five Sn and one O atom. There are a spread of Rb–Sn bond distances ranging from 3.84–4.21 Å. The Rb–O bond length is 2.84 Å. In the second Rb site, Rb is bonded in a distorted single-bond geometry to five Sn and one O atom. There are a spread of Rb–Sn bond distances ranging from 3.60–4.22 Å. The Rb–O bond length is 2.73 Å. In the third Rb site, Rb is bonded in a 3-coordinate geometry to five Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.81–4.26 Å. In the fourth Rb site, Rb is bonded in a 1-coordinate geometry to five Sn and two O atoms. There are a spread of Rb–Sn bond distances ranging from 3.90–4.20 Å. There are one shorter (3.00 Å) and one longer (3.34 Å) Rb–O bond lengths. In the fifth Rb site, Rb is bonded in a 5-coordinate geometry to three Sn and two O atoms. There are a spread of Rb–Sn bond distances ranging from 3.57–4.04 Å. There are one shorter (2.80 Å) and one longer (2.87 Å) Rb–O bond lengths. In the sixth Rb site, Rb is bonded in a 2-coordinate geometry to two Sn and three O atoms. There are one shorter (3.77 Å) and one longer (4.21 Å) Rb–Sn bond lengths. There are a spread of Rb–O bond distances ranging from 2.82–3.18 Å. In the seventh Rb site, Rb is bonded in a 6-coordinate geometry to three Sn and three O atoms. There are a spread of Rb–Sn bond distances ranging from 3.79–4.01 Å. There are a spread of Rb–O bond distances ranging from 3.04–3.27 Å. In the eighth Rb site, Rb is bonded in a 4-coordinate geometry to two Sn and two O atoms. There are one shorter (3.62 Å) and one longer (3.71 Å) Rb–Sn bond lengths. There are one shorter (2.80 Å) and one longer (2.99 Å) Rb–O bond lengths. In the ninth Rb site, Rb is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.53–4.13 Å. In the tenth Rb site, Rb is bonded in a 3-coordinate geometry to one Sn and three O atoms. The Rb–Sn bond length is 3.89 Å. There are a spread of Rb–O bond distances ranging from 2.72–2.95 Å. In the eleventh Rb site, Rb is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.73–3.93 Å. In the twelfth Rb site, Rb is bonded in a 3-coordinate geometry to one Sn and three O atoms. The Rb–Sn bond length is 4.13 Å. There are a spread of Rb–O bond distances ranging from 2.90–3.28 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to four Rb and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.05 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Rb and three Sn atoms. There are two shorter (2.97 Å) and one longer (3.00 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Rb and three Sn atoms. There are one shorter (2.93 Å) and one longer (2.96 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Rb and three Sn atoms. There are one shorter (3.01 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to five Rb and three Sn atoms. The Sn–Sn bond length is 2.99 Å. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to four Rb and three Sn atoms. The Sn–Sn bond length is 3.03 Å. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to six Rb and three Sn atoms. In the eighth Sn site, Sn is bonded in a 9-coordinate geometry to six Rb and three Sn atoms. Ge is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.80 Å) and one longer (1.81 Å) Ge–O bond length. There are four inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to six Rb and one Ge atom. In the second O site, O is bonded in a distorted square pyramidal geometry to four Rb and one Ge atom. In the third O site, O is bonded in a 1-coordinate geometry to five Rb and one Ge atom. In the fourth O site, O is bonded in a 1-coordinate geometry to five Rb and one Ge atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba36Al9Sn23 by Materials Project

Ba36Al9Sn23 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are fourteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Al and five Sn atoms. The Ba–Al bond length is 4.02 Å. There are a spread of Ba–Sn bond distances ranging from 3.69–3.88 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.70–3.98 Å. In the third Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.69–3.97 Å. In the fourth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.70–3.98 Å. In the fifth Ba site, Ba is bonded in a 6-coordinate geometry to three Al and five Sn atoms. There are two shorter (3.55 Å) and one longer (4.08 Å) Ba–Al bond lengths. There are a spread of Ba–Sn bond distances ranging from 3.67–4.07 Å. In the sixth Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and six Sn atoms. Both Ba–Al bond lengths are 3.55 Å. There are a spread of Ba–Sn bond distances ranging from 3.67–4.09 Å. In the seventh Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and six Sn atoms. Both Ba–Al bond lengths are 3.57 Å. There are a spread of Ba–Sn bond distances ranging from 3.67–4.09 Å. In the eighth Ba site, Ba is bonded in a 7-coordinate geometry to three Al and five Sn atoms. There are two shorter (3.52 Å) and one longer (4.07 Å) Ba–Al bond lengths. There are a spread of Ba–Sn bond distances ranging from 3.67–3.93 Å. In the ninth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.68–3.94 Å. In the tenth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.68–3.92 Å. In the eleventh Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.69–3.93 Å. In the twelfth Ba site, Ba is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Ba–Sn bond distances ranging from 3.68–3.94 Å. In the thirteenth Ba site, Ba is bonded in a 6-coordinate geometry to two equivalent Al and four Sn atoms. Both Ba–Al bond lengths are 3.55 Å. There are a spread of Ba–Sn bond distances ranging from 3.57–3.65 Å. In the fourteenth Ba site, Ba is bonded in a 6-coordinate geometry to two Al and four Sn atoms. Both Ba–Al bond lengths are 3.54 Å. There are a spread of Ba–Sn bond distances ranging from 3.57–3.65 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to three Ba, one Al, and two Sn atoms. The Al–Al bond length is 2.94 Å. There are one shorter (2.76 Å) and one longer (3.15 Å) Al–Sn bond lengths. In the second Al site, Al is bonded in a 1-coordinate geometry to three Ba, two Al, and three Sn atoms. Both Al–Al bond lengths are 2.67 Å. There are one shorter (2.76 Å) and two longer (3.13 Å) Al–Sn bond lengths. In the third Al site, Al is bonded in a 1-coordinate geometry to three Ba, two Al, and three Sn atoms. The Al–Al bond length is 2.67 Å. There are one shorter (2.75 Å) and two longer (3.12 Å) Al–Sn bond lengths. In the fourth Al site, Al is bonded in a 12-coordinate geometry to eight Ba and four equivalent Al atoms. There are ten inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to nine Ba and one Al atom. In the second Sn site, Sn is bonded in a 10-coordinate geometry to nine Ba and one Al atom. In the third Sn site, Sn is bonded in a 1-coordinate geometry to nine Ba and one Al atom. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ba atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ba atoms. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to ten Ba atoms. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to eight Ba and two Sn atoms. There are one shorter (3.18 Å) and one longer (3.34 Å) Sn–Sn bond lengths. In the eighth Sn site, Sn is bonded in a 10-coordinate geometry to eight Ba and two Sn atoms. The Sn–Sn bond length is 3.40 Å. In the ninth Sn site, Sn is bonded in a 12-coordinate geometry to eight Ba and four equivalent Al atoms. In the tenth Sn site, Sn is bonded in a 12-coordinate geometry to eight Ba and four Al atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sn9Au4 by Materials Project

Au4Sn9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to three Au and eight Sn atoms. There are one shorter (3.16 Å) and two longer (3.35 Å) Au–Au bond lengths. There are a spread of Au–Sn bond distances ranging from 2.90–3.35 Å. In the second Au site, Au is bonded in a 5-coordinate geometry to one Au and six Sn atoms. The Au–Au bond length is 3.26 Å. There are a spread of Au–Sn bond distances ranging from 2.96–3.43 Å. In the third Au site, Au is bonded in a 2-coordinate geometry to three Au and ten Sn atoms. There are one shorter (3.30 Å) and one longer (3.36 Å) Au–Au bond lengths. There are a spread of Au–Sn bond distances ranging from 2.92–3.50 Å. In the fourth Au site, Au is bonded in a 9-coordinate geometry to one Au and nine Sn atoms. There are a spread of Au–Sn bond distances ranging from 3.01–3.29 Å. In the fifth Au site, Au is bonded in a 12-coordinate geometry to one Au and eleven Sn atoms. There are a spread of Au–Sn bond distances ranging from 3.02–3.44 Å. In the sixth Au site, Au is bonded in a 12-coordinate geometry to two Au and ten Sn atoms. There are a spread of Au–Sn bond distances ranging from 3.05–3.40 Å. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Au and one Sn atom. The Sn–Sn bond length is 3.19 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Au and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.14–3.32 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to five Au and one Sn atom. In the fourth Sn site, Sn is bonded in a 1-coordinate geometry to four Au and four Sn atoms. There are two shorter (3.23 Å) and two longer (3.27 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to three Au and one Sn atom. The Sn–Sn bond length is 3.17 Å. In the sixth Sn site, Sn is bonded in a 1-coordinate geometry to four Au and five Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to four Au and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.17–3.26 Å. In the eighth Sn site, Sn is bonded in a 1-coordinate geometry to four Au and one Sn atom. In the ninth Sn site, Sn is bonded in a 2-coordinate geometry to three Au and two Sn atoms. In the tenth Sn site, Sn is bonded in a 10-coordinate geometry to four Au and two Sn atoms. In the eleventh Sn site, Sn is bonded in a distorted single-bond geometry to three Au and one Sn atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sn15Os3O14 by Materials Project

Os3Sn15O14 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to six Sn+2.27+ atoms to form OsSn6 octahedra that share corners with four OsSn6 octahedra and corners with four OSn4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Os–Sn bond distances ranging from 2.60–2.65 Å. In the second Os2- site, Os2- is bonded to six Sn+2.27+ atoms to form OsSn6 octahedra that share corners with two equivalent OsSn6 octahedra and corners with seven OSn4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Os–Sn bond distances ranging from 2.57–2.63 Å. In the third Os2- site, Os2- is bonded to six Sn+2.27+ atoms to form OsSn6 octahedra that share corners with two equivalent OsSn6 octahedra, corners with six OSn4 tetrahedra, and an edgeedge with one OSn4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Os–Sn bond distances ranging from 2.60–2.67 Å. There are eleven inequivalent Sn+2.27+ sites. In the first Sn+2.27+ site, Sn+2.27+ is bonded in a 4-coordinate geometry to two Os2- and two O2- atoms. There are one shorter (2.15 Å) and one longer (2.35 Å) Sn–O bond lengths. In the second Sn+2.27+ site, Sn+2.27+ is bonded in a 5-coordinate geometry to one Os2- and four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.09–2.35 Å. In the third Sn+2.27+ site, Sn+2.27+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.10 Å) and two longer (2.12 Å) Sn–O bond lengths. In the fourth Sn+2.27+ site, Sn+2.27+ is bonded in a 4-coordinate geometry to two Os2- and two O2- atoms. There are one shorter (2.19 Å) and one longer (2.39 Å) Sn–O bond lengths. In the fifth Sn+2.27+ site, Sn+2.27+ is bonded in a 5-coordinate geometry to one Os2- and four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.15–2.34 Å. In the sixth Sn+2.27+ site, Sn+2.27+ is bonded in a 3-coordinate geometry to one Os2- and three O2- atoms. There are two shorter (2.13 Å) and one longer (2.18 Å) Sn–O bond lengths. In the seventh Sn+2.27+ site, Sn+2.27+ is bonded in a 5-coordinate geometry to one Os2- and four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.35 Å. In the eighth Sn+2.27+ site, Sn+2.27+ is bonded in a 5-coordinate geometry to one Os2- and four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.30 Å. In the ninth Sn+2.27+ site, Sn+2.27+ is bonded in a 5-coordinate geometry to one Os2- and four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.11–2.28 Å. In the tenth Sn+2.27+ site, Sn+2.27+ is bonded in a 4-coordinate geometry to one Os2- and three O2- atoms. There are one shorter (2.09 Å) and two longer (2.11 Å) Sn–O bond lengths. In the eleventh Sn+2.27+ site, Sn+2.27+ is bonded in a 4-coordinate geometry to one Os2- and three O2- atoms. There are two shorter (2.06 Å) and one longer (2.11 Å) Sn–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn+2.27+ atoms to form distorted OSn4 tetrahedra that share corners with four OsSn6 octahedra and corners with three OSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 61–64°. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Sn+2.27+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.27+ atoms. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.27+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn+2.27+ atoms. In the sixth O2- site, O2- is bonded to four Sn+2.27+ atoms to form distorted OSn4 tetrahedra that share corners with four OsSn6 octahedra and an edgeedge with one OsSn6 octahedra. The corner-sharing octahedra tilt angles range from 50–70°. In the seventh O2- site, O2- is bonded to four Sn+2.27+ atoms to form distorted OSn4 tetrahedra that share corners with three OsSn6 octahedra and corners with five OSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four Sn+2.27+ atoms. In the ninth O2- site, O2- is bonded to four Sn+2.27+ atoms to form distorted OSn4 tetrahedra that share corners with three OsSn6 octahedra and corners with five OSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–65°. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sn+2.27+ atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on K4Sn9 by Materials Project

K4Sn9 is Magnesium tetraboride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of K–Sn bond distances ranging from 3.66–4.02 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of K–Sn bond distances ranging from 3.51–4.07 Å. In the third K site, K is bonded in a 8-coordinate geometry to nine Sn atoms. There are a spread of K–Sn bond distances ranging from 3.59–4.12 Å. In the fourth K site, K is bonded in a 3-coordinate geometry to eight Sn atoms. There are a spread of K–Sn bond distances ranging from 3.61–4.12 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to three K and five Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.03–3.29 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four K and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.01–3.06 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to three K and five Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.99–3.21 Å. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three K and five Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.98–3.38 Å. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four K and four Sn atoms. There are one shorter (2.99 Å) and one longer (3.04 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded in a 1-coordinate geometry to four K and four Sn atoms. The Sn–Sn bond length is 3.01 Å. In the seventh Sn site, Sn is bonded in a 8-coordinate geometry to four K and four Sn atoms. There are one shorter (2.98 Å) and one longer (3.04 Å) Sn–Sn bond lengths. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to two K and four Sn atoms. In the ninth Sn site, Sn is bonded in a 9-coordinate geometry to four K and five Sn atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on CeCu4Sn by Materials Project

CeCu4Sn crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.43 Å. There are a spread of Ce–Sn bond distances ranging from 3.34–3.54 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.91–3.47 Å. There are a spread of Ce–Sn bond distances ranging from 3.32–3.57 Å. In the third Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.90–3.45 Å. There are a spread of Ce–Sn bond distances ranging from 3.34–3.54 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to twelve Cu and four Sn atoms. There are a spread of Ce–Cu bond distances ranging from 2.90–3.49 Å. There are a spread of Ce–Sn bond distances ranging from 3.33–3.55 Å. There are sixteen inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.44–2.68 Å. There are one shorter (2.81 Å) and one longer (3.34 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.42–2.69 Å. There are one shorter (2.84 Å) and one longer (3.29 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two equivalent Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.66 Å. There are one shorter (2.84 Å) and one longer (3.28 Å) Cu–Sn bond lengths. In the fourth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.54–2.64 Å. There are one shorter (2.61 Å) and one longer (2.64 Å) Cu–Sn bond lengths. In the fifth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.56 Å) and one longer (2.57 Å) Cu–Cu bond lengths. There are one shorter (2.72 Å) and one longer (2.74 Å) Cu–Sn bond lengths. In the sixth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.46 Å) and one longer (2.66 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and one longer (2.83 Å) Cu–Sn bond lengths. In the seventh Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.65 Å. There are one shorter (2.61 Å) and one longer (2.64 Å) Cu–Sn bond lengths. In the eighth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.57 Å) and one longer (2.61 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and one longer (2.83 Å) Cu–Sn bond lengths. In the ninth Cu site, Cu is bonded in a 1-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.57–2.70 Å. There are one shorter (2.70 Å) and one longer (2.75 Å) Cu–Sn bond lengths. In the tenth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.58 Å) and one longer (2.59 Å) Cu–Cu bond lengths. There are one shorter (2.67 Å) and one longer (2.87 Å) Cu–Sn bond lengths. In the eleventh Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. The Cu–Cu bond length is 2.54 Å. Both Cu–Sn bond lengths are 2.63 Å. In the twelfth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are a spread of Cu–Cu bond distances ranging from 2.43–2.68 Å. There are one shorter (2.63 Å) and one longer (2.64 Å) Cu–Sn bond lengths. In the thirteenth Cu site, Cu is bonded in a 10-coordinate geometry to three Ce, five Cu, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.68 Å) Cu–Cu bond lengths. There are one shorter (2.70 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the fourteenth Cu site, Cu is bonded in a 8-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.82 Å) and one longer (3.33 Å) Cu–Sn bond lengths. In the fifteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.70 Å) and one longer (2.75 Å) Cu–Sn bond lengths. In the sixteenth Cu site, Cu is bonded in a 9-coordinate geometry to three Ce, four Cu, and two Sn atoms. There are one shorter (2.71 Å) and one longer (2.73 Å) Cu–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and seven Cu atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and nine Cu atoms. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and nine Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four Ce and seven Cu atoms.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Na20Zn7Sn12 by Materials Project

Na20Zn7Sn12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are ten inequivalent Na sites. In the first Na site, Na is bonded to four Sn atoms to form distorted NaSn4 tetrahedra that share corners with two equivalent ZnNa4Sn2 octahedra, corners with three equivalent NaNaSn4 tetrahedra, and edges with two NaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–84°. There are a spread of Na–Sn bond distances ranging from 3.34–3.57 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to six Na, four Zn, and five Sn atoms. There are a spread of Na–Na bond distances ranging from 3.54–3.91 Å. There are a spread of Na–Zn bond distances ranging from 3.25–3.41 Å. There are a spread of Na–Sn bond distances ranging from 3.22–3.66 Å. In the third Na site, Na is bonded to one Na and four Sn atoms to form distorted NaNaSn4 tetrahedra that share corners with two equivalent ZnNa4Sn2 octahedra, corners with three equivalent NaSn4 tetrahedra, and edges with two NaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–85°. There are a spread of Na–Sn bond distances ranging from 3.33–3.53 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to one Na, two Zn, and four Sn atoms. There are one shorter (3.34 Å) and one longer (3.56 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.30–3.43 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to one Na, two Zn, and four Sn atoms. There are one shorter (3.28 Å) and one longer (3.47 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.37–3.44 Å. In the sixth Na site, Na is bonded in a distorted trigonal planar geometry to one Zn and two equivalent Sn atoms. The Na–Zn bond length is 2.98 Å. There are one shorter (3.18 Å) and one longer (3.19 Å) Na–Sn bond lengths. In the seventh Na site, Na is bonded in a 2-coordinate geometry to one Na, three Zn, and six Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.33–3.36 Å. There are a spread of Na–Sn bond distances ranging from 3.21–3.68 Å. In the eighth Na site, Na is bonded in a 8-coordinate geometry to two equivalent Na, three Zn, and five Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.25–3.40 Å. There are a spread of Na–Sn bond distances ranging from 3.23–3.52 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to one Zn and four Sn atoms. The Na–Zn bond length is 3.28 Å. There are a spread of Na–Sn bond distances ranging from 3.29–3.45 Å. In the tenth Na site, Na is bonded in a 4-coordinate geometry to one Zn and five Sn atoms. The Na–Zn bond length is 3.48 Å. There are a spread of Na–Sn bond distances ranging from 3.39–3.59 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to five Na, one Zn, and five Sn atoms. The Zn–Zn bond length is 2.84 Å. There are a spread of Zn–Sn bond distances ranging from 2.67–3.12 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. The Zn–Zn bond length is 2.79 Å. There are a spread of Zn–Sn bond distances ranging from 2.81–3.01 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. The Zn–Zn bond length is 2.75 Å. There are a spread of Zn–Sn bond distances ranging from 2.85–2.92 Å. In the fourth Zn site, Zn is bonded to four Na and two equivalent Sn atoms to form distorted ZnNa4Sn2 octahedra that share corners with eight NaSn4 tetrahedra. Both Zn–Sn bond lengths are 2.60 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.97–3.03 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to six Na, three Zn, and two Sn atoms. The Sn–Sn bond length is 3.00 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to eight Na and one Zn atom. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to nine Na, two Zn, and one Sn atom. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to nine Na and one Zn atom.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Ba3SrSn12 by Materials Project

Ba3SrSn12 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded to twelve Sn atoms to form distorted BaSn12 cuboctahedra that share corners with two equivalent BaSn12 cuboctahedra, corners with four equivalent SrSn12 cuboctahedra, and faces with eight BaSn12 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.63–3.76 Å. In the second Ba site, Ba is bonded to twelve Sn atoms to form distorted BaSn12 cuboctahedra that share corners with six BaSn12 cuboctahedra, faces with four BaSn12 cuboctahedra, and faces with four equivalent SrSn12 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.62–3.74 Å. In the third Ba site, Ba is bonded to twelve Sn atoms to form distorted BaSn12 cuboctahedra that share corners with six BaSn12 cuboctahedra, faces with two equivalent SrSn12 cuboctahedra, and faces with six BaSn12 cuboctahedra. There are a spread of Ba–Sn bond distances ranging from 3.62–3.76 Å. Sr is bonded to twelve Sn atoms to form distorted SrSn12 cuboctahedra that share corners with two equivalent SrSn12 cuboctahedra, corners with four equivalent BaSn12 cuboctahedra, faces with two equivalent SrSn12 cuboctahedra, and faces with six BaSn12 cuboctahedra. There are a spread of Sr–Sn bond distances ranging from 3.59–3.73 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Sr, and six Sn atoms. There are two shorter (3.21 Å) and four longer (3.24 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and six Sn atoms. There are two shorter (3.20 Å) and four longer (3.24 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two Ba, two equivalent Sr, and six Sn atoms. There are one shorter (3.21 Å) and four longer (3.25 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to four Ba and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.12–3.25 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ba, two equivalent Sr, and six Sn atoms. Both Sn–Sn bond lengths are 3.18 Å. In the sixth Sn site, Sn is bonded in a 4-coordinate geometry to four Ba and six Sn atoms. Both Sn–Sn bond lengths are 3.19 Å. In the seventh Sn site, Sn is bonded in a 10-coordinate geometry to three Ba, one Sr, and six Sn atoms. The Sn–Sn bond length is 3.12 Å. In the eighth Sn site, Sn is bonded in a 10-coordinate geometry to three Ba, one Sr, and six Sn atoms. The Sn–Sn bond length is 3.15 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Er7Co6Sn23 by Materials Project

Er7Co6Sn23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a distorted hexagonal planar geometry to six Sn atoms. All Er–Sn bond lengths are 3.58 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Er–Co bond lengths are 2.91 Å. There are a spread of Er–Sn bond distances ranging from 3.37–3.61 Å. In the third Er site, Er is bonded in a 12-coordinate geometry to two Co and ten Sn atoms. There are one shorter (2.90 Å) and one longer (2.92 Å) Er–Co bond lengths. There are a spread of Er–Sn bond distances ranging from 3.37–3.61 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Er and four Sn atoms to form distorted CoEr2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two equivalent CoEr2Sn4 octahedra, and edges with two equivalent CoEr2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 11–23°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. In the second Co site, Co is bonded to two Er and four Sn atoms to form distorted CoEr2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two CoEr2Sn4 octahedra, and edges with two CoEr2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent Er, one Co, and two Sn atoms. There are one shorter (2.79 Å) and one longer (3.07 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to two Er, one Co, and two Sn atoms. There are one shorter (2.79 Å) and one longer (3.08 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to six Sn atoms to form SnSn6 octahedra that share corners with six CoEr2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three Er and two Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Er and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three Er, three Co, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Er and four Sn atoms. There are one shorter (3.15 Å) and two longer (3.16 Å) Sn–Sn bond lengths. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Er and four Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to four Er and four Sn atoms. The Sn–Sn bond length is 3.20 Å.

36 MATERIALS SCIENCE↗

DOE OSTI2020

Materials Data on Sr3CaSn16 by Materials Project

Sr3CaSn16 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to thirteen Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.47–3.66 Å. In the second Sr site, Sr is bonded in a 11-coordinate geometry to thirteen Sn atoms. There are a spread of Sr–Sn bond distances ranging from 3.47–3.68 Å. Ca is bonded in a 11-coordinate geometry to thirteen Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.44–3.63 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three Sr and eight Sn atoms. There are four shorter (3.35 Å) and four longer (3.36 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Sr, one Ca, and eight Sn atoms. There are four shorter (3.34 Å) and four longer (3.37 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 3-coordinate geometry to two Sr, one Ca, and eight Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.34–3.36 Å. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Sr, one Ca, and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.94–3.44 Å. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Sr and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.96–3.44 Å. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to one Sr, two equivalent Ca, and six Sn atoms. There are one shorter (2.98 Å) and one longer (3.38 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to three Sr and six Sn atoms. The Sn–Sn bond length is 3.42 Å. In the eighth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Sr, two equivalent Ca, and six Sn atoms. In the ninth Sn site, Sn is bonded in a 4-coordinate geometry to four Sr and six Sn atoms.

36 MATERIALS SCIENCE↗