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DOE OSTI2020

Materials Data on Ni4Sn3 by Materials Project

Ni4Sn3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twenty inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to three Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.58–2.69 Å. There are a spread of Ni–Sn bond distances ranging from 2.59–2.74 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.84 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.84 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to three Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.59–2.65 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.75 Å. In the fifth Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.58–2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.74 Å. In the sixth Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.58–2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.75 Å. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.56–2.72 Å. There are a spread of Ni–Sn bond distances ranging from 2.61–2.95 Å. In the eighth Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.55–2.68 Å. There are a spread of Ni–Sn bond distances ranging from 2.61–2.88 Å. In the ninth Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.71 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.90 Å. In the tenth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.59–2.68 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.97 Å. In the eleventh Ni site, Ni is bonded in a 10-coordinate geometry to four Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.58–2.72 Å. There are a spread of Ni–Sn bond distances ranging from 2.60–2.92 Å. In the twelfth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Sn atoms. There are a spread of Ni–Ni bond distances ranging from 2.58–2.69 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.96 Å. In the thirteenth Ni site, Ni is bonded in a 11-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.61 Å. In the fourteenth Ni site, Ni is bonded in a 11-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.62 Å. In the fifteenth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.51–2.61 Å. In the sixteenth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.51–2.61 Å. In the seventeenth Ni site, Ni is bonded in a 11-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.51–2.61 Å. In the eighteenth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.61 Å. In the nineteenth Ni site, Ni is bonded in a 11-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.52–2.61 Å. In the twentieth Ni site, Ni is bonded in a 5-coordinate geometry to six Ni and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.61 Å. There are twenty-four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Ni atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to nine Ni atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the eighth Sn site, Sn is bonded in a distorted q6 geometry to nine Ni atoms. In the ninth Sn site, Sn is bonded in a distorted q6 geometry to nine Ni atoms. In the tenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the twelfth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the thirteenth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the fourteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the fifteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the sixteenth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the seventeenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the eighteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the nineteenth Sn site, Sn is bonded in a 6-coordinate geometry to eight Ni atoms. In the twentieth Sn site, Sn is bonded in a 6-coordinate geometry to eight Ni atoms. In the twenty-first Sn site, Sn is bonded in a 6-coordinate geometry to eight Ni atoms. In the twenty-second Sn site, Sn is bonded in a 6-coordinate geometry to eight Ni atoms. In the twenty-third Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the twenty-fourth Sn site, Sn is bonded in a 10-coordinate geometry to eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni13Sn8P3 by Materials Project

Ni13Sn8P3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twenty-seven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are a spread of Ni–Ni bond distances ranging from 2.57–2.74 Å. There are a spread of Ni–Sn bond distances ranging from 2.58–2.71 Å. The Ni–P bond length is 2.24 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.56 Å. There are a spread of Ni–Sn bond distances ranging from 2.59–2.74 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.77 Å) and one longer (2.86 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.20–2.38 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are one shorter (2.57 Å) and one longer (2.63 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.57–2.70 Å. The Ni–P bond length is 2.25 Å. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to four Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.60–3.05 Å. There are one shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.78 Å) and one longer (2.85 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.38 Å. In the seventh Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.63 Å. There are a spread of Ni–Sn bond distances ranging from 2.63–2.72 Å. There are one shorter (2.21 Å) and one longer (2.24 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted body-centered cubic geometry to two Ni and six Sn atoms. There are one shorter (2.63 Å) and one longer (2.64 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.54–2.65 Å. In the ninth Ni site, Ni is bonded in a 1-coordinate geometry to two Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.60 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.69 Å. The Ni–P bond length is 2.23 Å. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.80 Å) and one longer (2.83 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.20–2.38 Å. In the eleventh Ni site, Ni is bonded in a 1-coordinate geometry to one Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.64–2.72 Å. The Ni–P bond length is 2.28 Å. In the twelfth Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are one shorter (2.57 Å) and one longer (2.65 Å) Ni–Ni bond lengths. There are a spread of Ni–Sn bond distances ranging from 2.63–2.70 Å. The Ni–P bond length is 2.28 Å. In the thirteenth Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.63 Å. There are a spread of Ni–Sn bond distances ranging from 2.64–2.72 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Ni–P bond lengths. In the fourteenth Ni site, Ni is bonded in a 1-coordinate geometry to one Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.63 Å. There are a spread of Ni–Sn bond distances ranging from 2.62–2.69 Å. The Ni–P bond length is 2.27 Å. In the fifteenth Ni site, Ni is bonded in a distorted body-centered cubic geometry to two Ni and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.56–2.64 Å. In the sixteenth Ni site, Ni is bonded in a 2-coordinate geometry to three Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.60–2.73 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Ni–P bond lengths. In the seventeenth Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are a spread of Ni–Sn bond distances ranging from 2.63–2.70 Å. The Ni–P bond length is 2.28 Å. In the eighteenth Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, three Sn, and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.60–2.73 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Ni–P bond lengths. In the nineteenth Ni site, Ni is bonded in a 2-coordinate geometry to four Sn and two equivalent P atoms. There are two shorter (2.65 Å) and two longer (2.67 Å) Ni–Sn bond lengths. Both Ni–P bond lengths are 2.30 Å. In the twentieth Ni site, Ni is bonded in a 2-coordinate geometry to three Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.61–2.73 Å. There are one shorter (2.23 Å) and one longer (2.24 Å) Ni–P bond lengths. In the twenty-first Ni site, Ni is bonded in a 1-coordinate geometry to one Ni, five Sn, and one P atom. There are a spread of Ni–Sn bond distances ranging from 2.57–2.73 Å. The Ni–P bond length is 2.19 Å. In the twenty-second Ni site, Ni is bonded in a distorted water-like geometry to three Sn and two equivalent P atoms. There are a spread of Ni–Sn bond distances ranging from 2.70–2.87 Å. There are one shorter (2.21 Å) and one longer (2.24 Å) Ni–P bond lengths. In the twenty-third Ni site, Ni is bonded in a 2-coordinate geometry to three Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.73 Å. There are one shorter (2.20 Å) and one longer (2.23 Å) Ni–P bond lengths. In the twenty-fourth Ni site, Ni is bonded in a 1-coordinate geometry to two Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.60 Å. There are a spread of Ni–Sn bond distances ranging from 2.61–2.71 Å. The Ni–P bond length is 2.23 Å. In the twenty-fifth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.79 Å) and one longer (2.86 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.39 Å. In the twenty-sixth Ni site, Ni is bonded in a distorted body-centered cubic geometry to two Ni and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.65 Å. In the twenty-seventh Ni site, Ni is bonded in a distorted body-centered cubic geometry to two equivalent Ni and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.59–2.63 Å. There are sixteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the sixth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the seventh Sn site, Sn is bonded in a 6-coordinate geometry to seven Ni atoms. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the ninth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the tenth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the twelfth Sn site, Sn is bonded in a 5-coordinate geometry to five Ni atoms. In the thirteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the fourteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the fifteenth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the sixteenth Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. There are six inequivalent P sites. In the first P site, P is bonded in a 6-coordinate geometry to six Ni atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Ni atoms. In the third P site, P is bonded in a 6-coordinate geometry to six Ni atoms. In the fourth P site, P is bonded in a 7-coordinate geometry to seven Ni atoms. In the fifth P site, P is bonded in a 7-coordinate geometry to seven Ni atoms. In the sixth P site, P is bonded in a 7-coordinate geometry to seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu12Co31Sn16 by Materials Project

Lu12Co31Sn16 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.35 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.23 Å. In the second Lu site, Lu is bonded in a 11-coordinate geometry to six Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 3.00–3.51 Å. There are a spread of Lu–Sn bond distances ranging from 3.10–3.24 Å. In the third Lu site, Lu is bonded in a 12-coordinate geometry to six Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 3.01–3.37 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.24 Å. In the fourth Lu site, Lu is bonded in a 11-coordinate geometry to five Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.09 Å. There are a spread of Lu–Sn bond distances ranging from 3.10–3.25 Å. In the fifth Lu site, Lu is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.52 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.24 Å. In the sixth Lu site, Lu is bonded in a 11-coordinate geometry to seven Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.98–3.52 Å. There are a spread of Lu–Sn bond distances ranging from 3.11–3.25 Å. In the seventh Lu site, Lu is bonded in a 11-coordinate geometry to seven Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.99–3.49 Å. There are a spread of Lu–Sn bond distances ranging from 3.11–3.26 Å. In the eighth Lu site, Lu is bonded in a 12-coordinate geometry to eight Co and six Sn atoms. There are a spread of Lu–Co bond distances ranging from 2.98–3.51 Å. There are a spread of Lu–Sn bond distances ranging from 3.12–3.25 Å. There are twenty-three inequivalent Co sites. In the first Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with four SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.64 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.72 Å. In the second Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with four SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.63 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.71 Å. In the third Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with five SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.54 Å. There are one shorter (2.61 Å) and two longer (2.64 Å) Co–Sn bond lengths. In the fourth Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with three SnLu4Co8 cuboctahedra, corners with four CoLu2Co7Sn3 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.37–2.53 Å. There are one shorter (2.63 Å) and two longer (2.71 Å) Co–Sn bond lengths. In the fifth Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with five SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.63 Å. There are a spread of Co–Sn bond distances ranging from 2.60–2.64 Å. In the sixth Co site, Co is bonded to two Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with two SnLu4Co8 cuboctahedra, corners with four CoLu2Co7Sn3 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.36–2.65 Å. There are a spread of Co–Sn bond distances ranging from 2.63–2.66 Å. In the seventh Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with four CoLu2Co7Sn3 cuboctahedra, corners with five SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.56 Å. There are one shorter (2.59 Å) and two longer (2.62 Å) Co–Sn bond lengths. In the eighth Co site, Co is bonded to two equivalent Lu, seven Co, and three Sn atoms to form distorted CoLu2Co7Sn3 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, corners with four CoLu2Co7Sn3 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.35–2.56 Å. There are two shorter (2.64 Å) and one longer (2.67 Å) Co–Sn bond lengths. In the ninth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.49 Å. There are a spread of Co–Sn bond distances ranging from 2.61–2.78 Å. In the tenth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.46 Å. There are a spread of Co–Sn bond distances ranging from 2.61–2.77 Å. In the eleventh Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.50 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.76 Å. In the twelfth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.45 Å. There are a spread of Co–Sn bond distances ranging from 2.63–2.78 Å. In the thirteenth Co site, Co is bonded in a 12-coordinate geometry to two Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.48 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.76 Å. In the fourteenth Co site, Co is bonded in a 12-coordinate geometry to two Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.48 Å. There are a spread of Co–Sn bond distances ranging from 2.61–2.74 Å. In the fifteenth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.49 Å. There are a spread of Co–Sn bond distances ranging from 2.63–2.75 Å. In the sixteenth Co site, Co is bonded in a 12-coordinate geometry to four Lu, four Co, and four Sn atoms. The Co–Co bond length is 2.49 Å. There are a spread of Co–Sn bond distances ranging from 2.62–2.72 Å. In the seventeenth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are two shorter (2.65 Å) and one longer (2.68 Å) Co–Sn bond lengths. In the eighteenth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share a cornercorner with one SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. All Co–Sn bond lengths are 2.65 Å. In the nineteenth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three SnLu4Co8 cuboctahedra, faces with five SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are two shorter (2.66 Å) and one longer (2.78 Å) Co–Sn bond lengths. In the twentieth Co site, Co is bonded to nine Co and three Sn atoms to form CoCo9Sn3 cuboctahedra that share corners with three SnLu4Co8 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. There are one shorter (2.69 Å) and two longer (2.77 Å) Co–Sn bond lengths. In the twenty-first Co site, Co is bonded in a 10-coordinate geometry to six Lu and four Sn atoms. There are three shorter (2.48 Å) and one longer (2.64 Å) Co–Sn bond lengths. In the twenty-second Co site, Co is bonded in a 10-coordinate geometry to six Lu and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.48–2.64 Å. In the twenty-third Co site, Co is bonded in a 10-coordinate geometry to six Lu and four Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.48–2.61 Å. There are twelve inequivalent Sn sites. In the first Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with six SnLu4Co8 cuboctahedra, and faces with eight CoLu2Co7Sn3 cuboctahedra. In the second Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with two equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with six SnLu4Co8 cuboctahedra, and faces with eight CoLu2Co7Sn3 cuboctahedra. In the third Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with four equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with eight CoCo9Sn3 cuboctahedra, and faces with eight SnLu4Co8 cuboctahedra. In the fourth Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with six CoCo9Sn3 cuboctahedra, faces with four SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. In the fifth Sn site, Sn is bonded to four Lu and eight Co atoms to form SnLu4Co8 cuboctahedra that share corners with four SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with seven SnLu4Co8 cuboctahedra, and faces with eight CoLu2Co7Sn3 cuboctahedra. In the sixth Sn site, Sn is bonded in a 11-coordinate geometry to four Lu and seven Co atoms. In the seventh Sn site, Sn is bonded to four Lu and eight Co atoms to form distorted SnLu4Co8 cuboctahedra that share corners with four equivalent SnLu4Co8 cuboctahedra, corners with six CoCo9Sn3 cuboctahedra, faces with six SnLu4Co8 cuboctahedra, and faces with eight CoCo9Sn3 cuboctahedra. In the eighth Sn site, Sn is bonded in a 11-coordinate geometry to four Lu and seven Co atoms. In the ninth Sn site, Sn is bonded in a 10-coordinate geometry to six Lu and four Co atoms. In the tenth Sn site, Sn is bonded in a 10-coordinate geometry to six Lu and four Co atoms. In the eleventh Sn site, Sn is bonded in a 10-coordinate geometry to six Lu and four Co atoms. In the twelfth Sn site, Sn is bonded in a 9-coordinate geometry to six Lu and three Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(SnSe)32 by Materials Project

Ba(SnSe)32 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Ba is bonded in a 6-coordinate geometry to two equivalent Sn and seven Se atoms. Both Ba–Sn bond lengths are 3.58 Å. There are a spread of Ba–Se bond distances ranging from 3.31–3.64 Å. There are twenty inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.79–2.86 Å. In the second Sn site, Sn is bonded in a rectangular see-saw-like geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.80–3.07 Å. In the third Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.75–2.84 Å. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.72–3.08 Å. In the fifth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.78 Å) and two longer (2.85 Å) Sn–Se bond lengths. In the sixth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.81–3.11 Å. In the seventh Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are one shorter (2.79 Å) and two longer (2.83 Å) Sn–Se bond lengths. In the eighth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.78–2.85 Å. In the ninth Sn site, Sn is bonded in a 4-coordinate geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.79–3.05 Å. In the tenth Sn site, Sn is bonded in a 4-coordinate geometry to three Se atoms. There are two shorter (2.81 Å) and one longer (2.91 Å) Sn–Se bond lengths. In the eleventh Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.79 Å) and two longer (2.84 Å) Sn–Se bond lengths. In the twelfth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.80–2.87 Å. In the thirteenth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Se atoms. There are a spread of Sn–Se bond distances ranging from 2.80–3.21 Å. In the fourteenth Sn site, Sn is bonded in a 5-coordinate geometry to one Ba and three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.71–2.93 Å. In the fifteenth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. All Sn–Se bond lengths are 2.81 Å. In the sixteenth Sn site, Sn is bonded in a 3-coordinate geometry to three Se atoms. There are a spread of Sn–Se bond distances ranging from 2.78–2.91 Å. In the seventeenth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.81 Å) and two longer (2.84 Å) Sn–Se bond lengths. In the eighteenth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.80 Å) and two longer (2.85 Å) Sn–Se bond lengths. In the nineteenth Sn site, Sn is bonded in a distorted octahedral geometry to six Se atoms. There are a spread of Sn–Se bond distances ranging from 2.85–3.30 Å. In the twentieth Sn site, Sn is bonded in a distorted T-shaped geometry to three Se atoms. There are one shorter (2.77 Å) and two longer (2.86 Å) Sn–Se bond lengths. There are twenty inequivalent Se sites. In the first Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the second Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the third Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the fourth Se site, Se is bonded to four Sn atoms to form distorted SeSn4 tetrahedra that share corners with two SeSn5 trigonal bipyramids and corners with two SeBaSn3 trigonal pyramids. In the fifth Se site, Se is bonded to one Ba and three Sn atoms to form distorted SeBaSn3 trigonal pyramids that share corners with three SeSn4 tetrahedra, a cornercorner with one SeSn5 trigonal bipyramid, and edges with two equivalent SeBaSn4 trigonal bipyramids. In the sixth Se site, Se is bonded to five Sn atoms to form distorted SeSn5 trigonal bipyramids that share corners with two equivalent SeSn4 tetrahedra, corners with two equivalent SeBaSn4 trigonal bipyramids, and corners with three SeBaSn3 trigonal pyramids. In the seventh Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the eighth Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the ninth Se site, Se is bonded in a see-saw-like geometry to one Ba and three Sn atoms. In the tenth Se site, Se is bonded to one Ba and four Sn atoms to form distorted SeBaSn4 trigonal bipyramids that share a cornercorner with one SeSn4 tetrahedra, a cornercorner with one SeSn5 trigonal bipyramid, a cornercorner with one SeSn4 trigonal pyramid, an edgeedge with one SeBaSn3 tetrahedra, an edgeedge with one SeBaSn4 trigonal bipyramid, and an edgeedge with one SeBaSn3 trigonal pyramid. In the eleventh Se site, Se is bonded in a trigonal non-coplanar geometry to three Sn atoms. In the twelfth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the thirteenth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms. In the fourteenth Se site, Se is bonded in a 4-coordinate geometry to one Ba and three Sn atoms. In the fifteenth Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the sixteenth Se site, Se is bonded to one Ba and three Sn atoms to form distorted SeBaSn3 tetrahedra that share corners with three SeBaSn3 trigonal pyramids and edges with two equivalent SeBaSn4 trigonal bipyramids. In the seventeenth Se site, Se is bonded in a 4-coordinate geometry to four Sn atoms. In the eighteenth Se site, Se is bonded in a 3-coordinate geometry to three Sn atoms. In the nineteenth Se site, Se is bonded to four Sn atoms to form distorted SeSn4 trigonal pyramids that share corners with two SeSn4 tetrahedra, corners with two SeSn5 trigonal bipyramids, and a cornercorner with one SeSn4 trigonal pyramid. In the twentieth Se site, Se is bonded in a distorted trigonal non-coplanar geometry to three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Zn2Sn21 by Materials Project

K4Zn2Sn21 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four 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 4.08–4.19 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 4.09–4.18 Å. In the third 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 4.08–4.18 Å. In the fourth K site, K is bonded in a 12-coordinate geometry to twelve Sn atoms. There are a spread of K–Sn bond distances ranging from 3.86–4.05 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four Sn atoms to form ZnSn4 tetrahedra that share corners with eight SnKSn4 trigonal bipyramids. There are two shorter (2.77 Å) and two longer (2.78 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded to four Sn atoms to form ZnSn4 tetrahedra that share corners with eight SnKSn4 trigonal bipyramids. There are one shorter (2.72 Å) and three longer (2.73 Å) Zn–Sn bond lengths. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded to four Sn atoms to form corner-sharing SnSn4 tetrahedra. There are one shorter (2.93 Å) and three longer (2.94 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to two K, one Zn, and two Sn atoms. Both Sn–Sn bond lengths are 2.87 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to three K and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.86–2.96 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to three K and four Sn atoms. There are two shorter (2.86 Å) and one longer (2.95 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a distorted single-bond geometry to two K, one Zn, and two Sn atoms. Both Sn–Sn bond lengths are 2.88 Å. In the sixth Sn site, Sn is bonded in a distorted single-bond geometry to two K, one Zn, and three Sn atoms. Both Sn–Sn bond lengths are 2.88 Å. In the seventh Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent K, one Zn, and three Sn atoms. There are two shorter (2.89 Å) and one longer (2.96 Å) Sn–Sn bond lengths. In the eighth Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent K, one Zn, and three Sn atoms. Both Sn–Sn bond lengths are 2.88 Å. In the ninth Sn site, Sn is bonded in a 4-coordinate geometry to three K and four Sn atoms. Both Sn–Sn bond lengths are 2.87 Å. In the tenth Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share a cornercorner with one ZnSn4 tetrahedra, corners with two equivalent SnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.88 Å. In the eleventh Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share corners with three ZnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.93 Å. In the twelfth Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share a cornercorner with one SnSn4 tetrahedra, corners with two ZnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids. The Sn–Sn bond length is 2.90 Å. In the thirteenth Sn site, Sn is bonded to one K and four Sn atoms to form distorted SnKSn4 trigonal bipyramids that share a cornercorner with one SnSn4 tetrahedra, corners with two ZnSn4 tetrahedra, corners with four SnKSn4 trigonal bipyramids, and edges with three SnKSn4 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Na17(ZnSn2)4 by Materials Project

K7Na17(ZnSn2)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to one Na, one Zn, and three Sn atoms. The K–Na bond length is 4.11 Å. The K–Zn bond length is 3.40 Å. There are a spread of K–Sn bond distances ranging from 3.65–4.01 Å. In the second K site, K is bonded in a 2-coordinate geometry to one Na, one Zn, and three Sn atoms. The K–Na bond length is 3.73 Å. The K–Zn bond length is 3.41 Å. There are a spread of K–Sn bond distances ranging from 3.66–4.01 Å. In the third K site, K is bonded in a 2-coordinate geometry to one Zn and four Sn atoms. The K–Zn bond length is 3.42 Å. There are a spread of K–Sn bond distances ranging from 3.68–4.07 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to one Zn and three Sn atoms. The K–Zn bond length is 3.41 Å. There are a spread of K–Sn bond distances ranging from 3.67–4.08 Å. In the fifth K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.66–3.87 Å. In the sixth K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.64–3.86 Å. In the seventh K site, K is bonded in a 4-coordinate geometry to four Sn atoms. There are a spread of K–Sn bond distances ranging from 3.64–3.86 Å. There are seventeen inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to one Zn and two Sn atoms. The Na–Zn bond length is 3.07 Å. There are one shorter (3.34 Å) and one longer (3.43 Å) Na–Sn bond lengths. In the second Na site, Na is bonded in a 3-coordinate geometry to one Zn and two Sn atoms. The Na–Zn bond length is 3.06 Å. There are one shorter (3.28 Å) and one longer (3.42 Å) Na–Sn bond lengths. In the third Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.08 Å. There are a spread of Na–Sn bond distances ranging from 3.29–3.72 Å. In the fourth Na site, Na is bonded in a 3-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.90 Å. The Na–Zn bond length is 3.09 Å. There are a spread of Na–Sn bond distances ranging from 3.27–3.73 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.22 Å. There are a spread of Na–Sn bond distances ranging from 3.32–3.51 Å. In the sixth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.71 Å. The Na–Zn bond length is 3.20 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.54 Å. In the seventh Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.67 Å. The Na–Zn bond length is 3.23 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.49 Å. In the eighth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.71 Å. The Na–Zn bond length is 3.21 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.53 Å. In the ninth Na site, Na is bonded in a 3-coordinate geometry to one Na, one Zn, and three Sn atoms. The Na–Na bond length is 3.84 Å. The Na–Zn bond length is 3.11 Å. There are a spread of Na–Sn bond distances ranging from 3.29–3.42 Å. In the tenth Na site, Na is bonded in a 4-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.13 Å. There are a spread of Na–Sn bond distances ranging from 3.31–3.41 Å. In the eleventh Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.12 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.43 Å. In the twelfth Na site, Na is bonded in a 3-coordinate geometry to one Zn and three Sn atoms. The Na–Zn bond length is 3.13 Å. There are a spread of Na–Sn bond distances ranging from 3.30–3.42 Å. In the thirteenth Na site, Na is bonded in a 3-coordinate geometry to one Na and three Sn atoms. The Na–Na bond length is 3.60 Å. There are a spread of Na–Sn bond distances ranging from 3.33–3.39 Å. In the fourteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.34–3.44 Å. In the fifteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.29–3.42 Å. In the sixteenth Na site, Na is bonded in a 3-coordinate geometry to three Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.31–3.43 Å. In the seventeenth Na site, Na is bonded in a 12-coordinate geometry to two K, six Na, and four Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.58–3.86 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Zn–Sn bond lengths. In the third Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.61 Å) Zn–Sn bond lengths. In the fourth Zn site, Zn is bonded in a 6-coordinate geometry to one K, three Na, and two Sn atoms. There are one shorter (2.59 Å) and one longer (2.62 Å) Zn–Sn bond lengths. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to two K, seven Na, and one Zn atom. In the second Sn site, Sn is bonded in a 10-coordinate geometry to three K, six Na, and one Zn atom. In the third Sn site, Sn is bonded in a 10-coordinate geometry to three K, six Na, and one Zn atom. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to two K, seven Na, and one Zn atom. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three K, six Na, and one Zn atom. In the sixth Sn site, Sn is bonded in a 1-coordinate geometry to two K, six Na, and one Zn atom. In the seventh Sn site, Sn is bonded in a 12-coordinate geometry to five K, six Na, and one Zn atom. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to five K, six Na, and one Zn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm9Ni24Sn49 by Materials Project

Sm9Ni24Sn49 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are a spread of Sm–Ni bond distances ranging from 3.28–3.32 Å. There are a spread of Sm–Sn bond distances ranging from 3.30–3.61 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are four shorter (3.29 Å) and two longer (3.30 Å) Sm–Ni bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.30–3.64 Å. In the third Sm site, Sm is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are four shorter (3.29 Å) and two longer (3.30 Å) Sm–Ni bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.32–3.62 Å. In the fourth Sm site, Sm is bonded in a cuboctahedral geometry to twelve Sn atoms. There are a spread of Sm–Sn bond distances ranging from 3.40–3.44 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.67 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.67 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.70 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to two Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.68 Å. In the fifth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.70 Å. In the sixth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.68 Å. In the seventh Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.66 Å. In the eighth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Sm and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.67 Å. There are seventeen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two Sm, three Ni, and one Sn atom. The Sn–Sn bond length is 3.30 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three Sm and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three Sm and three Ni atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to two Sm, three Ni, and one Sn atom. The Sn–Sn bond length is 3.31 Å. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Sm, three Ni, and one Sn atom. The Sn–Sn bond length is 3.28 Å. In the sixth Sn site, Sn is bonded in a 6-coordinate geometry to three Sm and three Ni atoms. In the seventh Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Sm, three Ni, and one Sn atom. The Sn–Sn bond length is 3.33 Å. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to three Sm and three Ni atoms. In the ninth Sn site, Sn is bonded in a 3-coordinate geometry to two Sm and three Ni atoms. In the tenth Sn site, Sn is bonded in a 3-coordinate geometry to two Sm and three Ni atoms. In the eleventh Sn site, Sn is bonded in a 3-coordinate geometry to two Sm and three Ni atoms. In the twelfth Sn site, Sn is bonded in a 3-coordinate geometry to two Sm and three Ni atoms. In the thirteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Sm and three Ni atoms. In the fourteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Sm and three Ni atoms. In the fifteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Sm and three Ni atoms. In the sixteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Sm and three Ni atoms. In the seventeenth Sn site, Sn is bonded in a cuboctahedral geometry to twelve Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Sn21Hg2 by Materials Project

Rb4Hg2Sn21 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent Rb sites. In the first Rb site, Rb is bonded in a 8-coordinate geometry to twenty Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.93–4.17 Å. In the second Rb site, Rb is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Rb–Sn bond distances ranging from 4.18–4.23 Å. In the third Rb site, Rb is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Rb–Sn bond distances ranging from 4.19–4.25 Å. In the fourth Rb site, Rb is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Rb–Sn bond distances ranging from 4.18–4.24 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 six SnRbSn4 trigonal bipyramids. There are two shorter (2.89 Å) and two longer (2.90 Å) Hg–Sn bond lengths. In the second Hg site, Hg is bonded to four Sn atoms to form HgSn4 tetrahedra that share corners with eight SnRbSn4 trigonal bipyramids. All Hg–Sn bond lengths are 2.87 Å. There are thirteen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to one Rb 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 Rb and four Sn atoms to form distorted SnRbSn4 trigonal bipyramids that share corners with three HgSn4 tetrahedra, corners with two SnRbSn4 trigonal bipyramids, and edges with three SnRbSn4 trigonal bipyramids. There are a spread of Sn–Sn bond distances ranging from 2.88–2.96 Å. In the third Sn site, Sn is bonded to one Rb and four Sn atoms to form distorted SnRbSn4 trigonal bipyramids that share a cornercorner with one SnSn4 tetrahedra, corners with two HgSn4 tetrahedra, corners with three SnRbSn4 trigonal bipyramids, and edges with two SnRbSn4 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 Rb and four Sn atoms to form distorted SnRbSn4 trigonal bipyramids that share a cornercorner with one SnSn4 tetrahedra, corners with two HgSn4 tetrahedra, corners with three SnRbSn4 trigonal bipyramids, and edges with two SnRbSn4 trigonal bipyramids. There are one shorter (2.87 Å) and two longer (2.89 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to three Rb and four Sn atoms. There are one shorter (2.95 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to three Rb and four Sn atoms. There are one shorter (2.95 Å) and one longer (2.97 Å) Sn–Sn bond lengths. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Sn atoms. The Sn–Sn bond length is 2.98 Å. In the eighth Sn site, Sn is bonded in a 4-coordinate geometry to three Rb, one Hg, and three Sn atoms. In the ninth Sn site, Sn is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Sn atoms. The Sn–Sn bond length is 2.96 Å. In the tenth Sn site, Sn is bonded in a 7-coordinate geometry to three Rb, one Hg, and three Sn atoms. The Sn–Sn bond length is 2.97 Å. In the eleventh Sn site, Sn is bonded in a 7-coordinate geometry to three Rb and four Sn atoms. The Sn–Sn bond length is 2.95 Å. In the twelfth Sn site, Sn is bonded in a 4-coordinate geometry to three Rb, one Hg, and three Sn atoms. In the thirteenth Sn site, Sn is bonded to four Sn atoms to form corner-sharing SnSn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr9Ni24Sn49 by Materials Project

Pr9Ni24Sn49 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are a spread of Pr–Ni bond distances ranging from 3.29–3.34 Å. There are a spread of Pr–Sn bond distances ranging from 3.32–3.65 Å. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are four shorter (3.30 Å) and two longer (3.31 Å) Pr–Ni bond lengths. There are a spread of Pr–Sn bond distances ranging from 3.32–3.68 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are four shorter (3.30 Å) and two longer (3.32 Å) Pr–Ni bond lengths. There are a spread of Pr–Sn bond distances ranging from 3.35–3.64 Å. In the fourth Pr site, Pr is bonded in a cuboctahedral geometry to twelve Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.44–3.50 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.56–2.68 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.58–2.69 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.58–2.73 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to two Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.57–2.69 Å. In the fifth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.57–2.72 Å. In the sixth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.56–2.68 Å. In the seventh Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.67 Å. In the eighth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Pr and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.56–2.70 Å. There are seventeen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two Pr, three Ni, and one Sn atom. The Sn–Sn bond length is 3.30 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three Pr and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three Pr and three Ni atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to two Pr, three Ni, and one Sn atom. The Sn–Sn bond length is 3.32 Å. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Pr, three Ni, and one Sn atom. The Sn–Sn bond length is 3.26 Å. In the sixth Sn site, Sn is bonded in a 6-coordinate geometry to three Pr and three Ni atoms. In the seventh Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Pr, three Ni, and one Sn atom. The Sn–Sn bond length is 3.34 Å. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to three Pr and three Ni atoms. In the ninth Sn site, Sn is bonded in a 3-coordinate geometry to two Pr and three Ni atoms. In the tenth Sn site, Sn is bonded in a 3-coordinate geometry to two Pr and three Ni atoms. In the eleventh Sn site, Sn is bonded in a 3-coordinate geometry to two Pr and three Ni atoms. In the twelfth Sn site, Sn is bonded in a 3-coordinate geometry to two Pr and three Ni atoms. In the thirteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Pr and three Ni atoms. In the fourteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Pr and three Ni atoms. In the fifteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Pr and three Ni atoms. In the sixteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Pr and three Ni atoms. In the seventeenth Sn site, Sn is bonded in a cuboctahedral geometry to twelve Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb9Ni24Sn49 by Materials Project

Tb9Ni24Sn49 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are a spread of Tb–Ni bond distances ranging from 3.27–3.32 Å. There are a spread of Tb–Sn bond distances ranging from 3.30–3.63 Å. In the second Tb site, Tb is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are a spread of Tb–Ni bond distances ranging from 3.28–3.30 Å. There are a spread of Tb–Sn bond distances ranging from 3.30–3.66 Å. In the third Tb site, Tb is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are four shorter (3.28 Å) and two longer (3.30 Å) Tb–Ni bond lengths. There are a spread of Tb–Sn bond distances ranging from 3.33–3.63 Å. In the fourth Tb site, Tb is bonded in a cuboctahedral geometry to twelve Sn atoms. There are a spread of Tb–Sn bond distances ranging from 3.40–3.45 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.68 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.71 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to two Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.69 Å. In the fifth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.71 Å. In the sixth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. In the seventh Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.67 Å. In the eighth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Tb and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.69 Å. There are seventeen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two Tb, three Ni, and one Sn atom. The Sn–Sn bond length is 3.30 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three Tb and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three Tb and three Ni atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to two Tb, three Ni, and one Sn atom. The Sn–Sn bond length is 3.30 Å. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Tb, three Ni, and one Sn atom. The Sn–Sn bond length is 3.27 Å. In the sixth Sn site, Sn is bonded in a 6-coordinate geometry to three Tb and three Ni atoms. In the seventh Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Tb, three Ni, and one Sn atom. The Sn–Sn bond length is 3.34 Å. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to three Tb and three Ni atoms. In the ninth Sn site, Sn is bonded in a 3-coordinate geometry to two Tb and three Ni atoms. In the tenth Sn site, Sn is bonded in a 3-coordinate geometry to two Tb and three Ni atoms. In the eleventh Sn site, Sn is bonded in a 3-coordinate geometry to two Tb and three Ni atoms. In the twelfth Sn site, Sn is bonded in a 3-coordinate geometry to two Tb and three Ni atoms. In the thirteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Tb and three Ni atoms. In the fourteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Tb and three Ni atoms. In the fifteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Tb and three Ni atoms. In the sixteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Tb and three Ni atoms. In the seventeenth Sn site, Sn is bonded in a cuboctahedral geometry to twelve Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd9Ni24Sn49 by Materials Project

Nd9Ni24Sn49 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are a spread of Nd–Ni bond distances ranging from 3.30–3.34 Å. There are a spread of Nd–Sn bond distances ranging from 3.33–3.65 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are two shorter (3.31 Å) and four longer (3.32 Å) Nd–Ni bond lengths. There are a spread of Nd–Sn bond distances ranging from 3.32–3.67 Å. In the third Nd site, Nd is bonded in a 12-coordinate geometry to six Ni and twelve Sn atoms. There are a spread of Nd–Ni bond distances ranging from 3.31–3.33 Å. There are a spread of Nd–Sn bond distances ranging from 3.35–3.65 Å. In the fourth Nd site, Nd is bonded in a cuboctahedral geometry to twelve Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.44–3.48 Å. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded in a 8-coordinate geometry to two Nd and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.58–2.69 Å. In the second Ni site, Ni is bonded in a 8-coordinate geometry to two Nd and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.59–2.69 Å. In the third Ni site, Ni is bonded in a 8-coordinate geometry to two Nd and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.58–2.71 Å. In the fourth Ni site, Ni is bonded in a 8-coordinate geometry to two Nd and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.58–2.69 Å. In the fifth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Nd and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.57–2.71 Å. In the sixth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Nd and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.57–2.68 Å. In the seventh Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Nd and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.57–2.68 Å. In the eighth Ni site, Ni is bonded in a 8-coordinate geometry to two equivalent Nd and six Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.57–2.69 Å. There are seventeen inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to two Nd, three Ni, and one Sn atom. The Sn–Sn bond length is 3.32 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three Nd and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three Nd and three Ni atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to two Nd, three Ni, and one Sn atom. The Sn–Sn bond length is 3.33 Å. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Nd, three Ni, and one Sn atom. The Sn–Sn bond length is 3.29 Å. In the sixth Sn site, Sn is bonded in a 6-coordinate geometry to three Nd and three Ni atoms. In the seventh Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Nd, three Ni, and one Sn atom. The Sn–Sn bond length is 3.35 Å. In the eighth Sn site, Sn is bonded in a 6-coordinate geometry to three Nd and three Ni atoms. In the ninth Sn site, Sn is bonded in a 3-coordinate geometry to two Nd and three Ni atoms. In the tenth Sn site, Sn is bonded in a 3-coordinate geometry to two Nd and three Ni atoms. In the eleventh Sn site, Sn is bonded in a 3-coordinate geometry to two Nd and three Ni atoms. In the twelfth Sn site, Sn is bonded in a 3-coordinate geometry to two Nd and three Ni atoms. In the thirteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Nd and three Ni atoms. In the fourteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Nd and three Ni atoms. In the fifteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Nd and three Ni atoms. In the sixteenth Sn site, Sn is bonded in a 3-coordinate geometry to two equivalent Nd and three Ni atoms. In the seventeenth Sn site, Sn is bonded in a cuboctahedral geometry to twelve Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7AlSn11(PO4)18 by Materials Project

Na7AlSn11(PO4)18 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.56 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.56–2.58 Å. In the third Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are one shorter (2.50 Å) and five longer (2.51 Å) Na–O bond lengths. In the fourth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are two shorter (2.56 Å) and four longer (2.57 Å) Na–O bond lengths. In the fifth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.51 Å. In the sixth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.58–2.63 Å. In the seventh Na site, Na is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.85 Å. Al is bonded to six O atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–2.02 Å. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.08 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the third Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.06 Å) Sn–O bond lengths. In the fourth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the fifth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the sixth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.08 Å. In the seventh Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.06 Å) Sn–O bond lengths. In the eighth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.07 Å. In the ninth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.07 Å. In the tenth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.02–2.06 Å. In the eleventh Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.00–2.11 Å. There are eighteen inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–42°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–40°. There is one shorter (1.52 Å) and three longer (1.56 Å) P–O bond length. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–41°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 30–40°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fifteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–40°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the seventeenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–39°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra and corners with three SnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–38°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Sn and one P atom. In the thirty-eighth O

36 MATERIALS SCIENCE↗
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↗