Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “SN”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,117 records · Page 62
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu81Sn22 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn16P15 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb12Sn8GeO4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba36Al9Sn23 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn9Au4 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn15Os3O14 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Sn9 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCu4Sn by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na20Zn7Sn12 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3SrSn12 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er7Co6Sn23 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaSn16 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y7Co6Sn23 by Materials Project

Y7Co6Sn23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Sn atoms. There are four shorter (3.59 Å) and two longer (3.60 Å) Y–Sn bond lengths. In the second Y site, Y is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Y–Co bond lengths are 2.95 Å. There are a spread of Y–Sn bond distances ranging from 3.37–3.61 Å. In the third Y site, Y is bonded in a 12-coordinate geometry to two Co and ten Sn atoms. Both Y–Co bond lengths are 2.94 Å. There are a spread of Y–Sn bond distances ranging from 3.36–3.60 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Y and four Sn atoms to form distorted CoY2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two equivalent CoY2Sn4 octahedra, and edges with two equivalent CoY2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 8–24°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. In the second Co site, Co is bonded to two Y and four Sn atoms to form distorted CoY2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two CoY2Sn4 octahedra, and edges with two CoY2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 9–25°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent Y, one Co, and two Sn atoms. There are one shorter (2.81 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to two Y, one Co, and two Sn atoms. There are one shorter (2.81 Å) and one longer (3.12 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to six Sn atoms to form SnSn6 octahedra that share corners with six CoY2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three Y and two Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Y and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three Y, three Co, and one Sn atom. The Sn–Sn bond length is 3.02 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Y and four Sn atoms. All Sn–Sn bond lengths are 3.16 Å. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Y and four Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four Sn atoms. The Sn–Sn bond length is 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy7Co6Sn23 by Materials Project

Dy7Co6Sn23 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 6-coordinate geometry to six Sn atoms. There are two shorter (3.57 Å) and four longer (3.58 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Dy–Co bond lengths are 2.92 Å. There are a spread of Dy–Sn bond distances ranging from 3.38–3.62 Å. In the third Dy site, Dy is bonded in a 12-coordinate geometry to two Co and ten Sn atoms. Both Dy–Co bond lengths are 2.92 Å. There are a spread of Dy–Sn bond distances ranging from 3.38–3.63 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded to two equivalent Dy and four Sn atoms to form distorted CoDy2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two equivalent CoDy2Sn4 octahedra, and edges with two equivalent CoDy2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. In the second Co site, Co is bonded to two Dy and four Sn atoms to form distorted CoDy2Sn4 octahedra that share a cornercorner with one SnSn6 octahedra, corners with two CoDy2Sn4 octahedra, and edges with two CoDy2Sn4 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There are a spread of Co–Sn bond distances ranging from 2.33–2.49 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to two equivalent Dy, one Co, and two Sn atoms. There are one shorter (2.80 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted single-bond geometry to two Dy, one Co, and two Sn atoms. There are one shorter (2.80 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded to six Sn atoms to form SnSn6 octahedra that share corners with six CoDy2Sn4 octahedra. The corner-sharing octahedral tilt angles are 9°. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two Co atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a distorted trigonal non-coplanar geometry to three Dy, three Co, and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to three Dy and four Sn atoms. All Sn–Sn bond lengths are 3.16 Å. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Dy and four Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the ninth Sn site, Sn is bonded in a 8-coordinate geometry to four Dy and four Sn atoms. The Sn–Sn bond length is 3.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr18Co5Sn4 by Materials Project

Zr18Co5Sn4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eighteen inequivalent Zr sites. In the first Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.58 Å) and one longer (3.09 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.06 Å. In the second Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two Sn atoms. Both Zr–Co bond lengths are 2.57 Å. There are one shorter (3.11 Å) and one longer (3.12 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.58 Å) and one longer (3.12 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.05 Å. In the fourth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two Sn atoms. Both Zr–Co bond lengths are 2.60 Å. There are one shorter (3.11 Å) and one longer (3.19 Å) Zr–Sn bond lengths. In the fifth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.56 Å) and one longer (3.12 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.00 Å. In the sixth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.57 Å) and one longer (3.10 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.05 Å. In the seventh Zr site, Zr is bonded in a 4-coordinate geometry to two equivalent Co and two Sn atoms. Both Zr–Co bond lengths are 2.57 Å. There are one shorter (3.04 Å) and one longer (3.13 Å) Zr–Sn bond lengths. In the eighth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.57 Å) and one longer (3.07 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.12 Å. In the ninth Zr site, Zr is bonded in a 2-coordinate geometry to three Co and one Sn atom. There are two shorter (2.58 Å) and one longer (3.13 Å) Zr–Co bond lengths. The Zr–Sn bond length is 3.07 Å. In the tenth Zr site, Zr is bonded in a 5-coordinate geometry to four Sn atoms. There are two shorter (2.99 Å) and two longer (3.04 Å) Zr–Sn bond lengths. In the eleventh Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.71 Å. Both Zr–Sn bond lengths are 3.19 Å. In the twelfth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.68 Å. Both Zr–Sn bond lengths are 3.12 Å. In the thirteenth Zr site, Zr is bonded in a 5-coordinate geometry to four Sn atoms. There are two shorter (2.99 Å) and two longer (3.02 Å) Zr–Sn bond lengths. In the fourteenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.67 Å. Both Zr–Sn bond lengths are 3.16 Å. In the fifteenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.69 Å. Both Zr–Sn bond lengths are 3.21 Å. In the sixteenth Zr site, Zr is bonded in a 5-coordinate geometry to four Sn atoms. There are two shorter (2.98 Å) and two longer (3.02 Å) Zr–Sn bond lengths. In the seventeenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.68 Å. Both Zr–Sn bond lengths are 3.18 Å. In the eighteenth Zr site, Zr is bonded in a 2-coordinate geometry to two equivalent Co and two equivalent Sn atoms. Both Zr–Co bond lengths are 2.69 Å. Both Zr–Sn bond lengths are 3.20 Å. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the second Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the third Co site, Co is bonded in a 6-coordinate geometry to six Zr atoms. In the fourth Co site, Co is bonded in a 6-coordinate geometry to nine Zr atoms. In the fifth Co site, Co is bonded in a 6-coordinate geometry to nine Zr atoms. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Pr5Sn7 by Materials Project

Li2Pr5Sn7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 5-coordinate geometry to one Pr and five Sn atoms. The Li–Pr bond length is 3.49 Å. There are a spread of Li–Sn bond distances ranging from 2.90–3.14 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to one Pr and six Sn atoms. The Li–Pr bond length is 3.38 Å. There are a spread of Li–Sn bond distances ranging from 2.79–3.46 Å. There are five inequivalent Pr sites. In the first Pr site, Pr is bonded in a 10-coordinate geometry to one Li and nine Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.28–3.64 Å. In the second Pr site, Pr is bonded in a 7-coordinate geometry to one Li and eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.22–3.60 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.25–3.60 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.18–3.43 Å. In the fifth Pr site, Pr is bonded in a 7-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.19–3.86 Å. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.03–3.25 Å. In the second Sn site, Sn is bonded in a 1-coordinate geometry to one Li, six Pr, and two Sn atoms. There are one shorter (2.97 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Li, five Pr, and two Sn atoms. There are one shorter (2.95 Å) and one longer (3.02 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to three Li, five Pr, and one Sn atom. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. The Sn–Sn bond length is 3.14 Å. In the sixth Sn site, Sn is bonded in a 10-coordinate geometry to one Li, six Pr, and three Sn atoms. In the seventh Sn site, Sn is bonded in a 9-coordinate geometry to one Li, six Pr, and two Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(FeSn)6 by Materials Project

HoFe6Sn6 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded to twelve Fe and eight Sn atoms to form distorted HoFe12Sn8 hexagonal bipyramids that share corners with four equivalent HoFe12Sn8 hexagonal bipyramids, faces with sixteen FeHo2Fe4Sn6 cuboctahedra, and faces with four HoFe12Sn8 hexagonal bipyramids. There are a spread of Ho–Fe bond distances ranging from 3.49–3.52 Å. There are a spread of Ho–Sn bond distances ranging from 3.02–3.17 Å. In the second Ho site, Ho is bonded to twelve Fe and eight Sn atoms to form distorted HoFe12Sn8 hexagonal bipyramids that share faces with eight FeHo2Fe4Sn6 cuboctahedra and faces with six HoFe12Sn8 hexagonal bipyramids. There are eight shorter (3.49 Å) and four longer (3.50 Å) Ho–Fe bond lengths. There are a spread of Ho–Sn bond distances ranging from 3.02–3.16 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Ho, four Fe, and six Sn atoms to form distorted FeHo2Fe4Sn6 cuboctahedra that share corners with eight FeHo2Fe4Sn6 cuboctahedra, edges with four FeHo2Fe4Sn6 cuboctahedra, faces with eight FeHo2Fe4Sn6 cuboctahedra, and faces with four equivalent HoFe12Sn8 hexagonal bipyramids. There are two shorter (2.71 Å) and two longer (2.72 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.72–2.83 Å. In the second Fe site, Fe is bonded to two equivalent Ho, four equivalent Fe, and six Sn atoms to form distorted FeHo2Fe4Sn6 cuboctahedra that share corners with six FeHo2Fe4Sn6 cuboctahedra, edges with three equivalent FeHo2Fe4Sn6 cuboctahedra, a faceface with one FeHo2Fe4Sn6 cuboctahedra, and faces with four HoFe12Sn8 hexagonal bipyramids. All Fe–Fe bond lengths are 2.71 Å. There are a spread of Fe–Sn bond distances ranging from 2.71–2.84 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two Ho, four Fe, and six Sn atoms. There are two shorter (2.71 Å) and one longer (2.72 Å) Fe–Fe bond lengths. There are a spread of Fe–Sn bond distances ranging from 2.70–2.83 Å. In the fourth Fe site, Fe is bonded to two equivalent Ho, four Fe, and six Sn atoms to form distorted FeHo2Fe4Sn6 cuboctahedra that share corners with ten FeHo2Fe4Sn6 cuboctahedra, edges with five FeHo2Fe4Sn6 cuboctahedra, faces with five FeHo2Fe4Sn6 cuboctahedra, and faces with four HoFe12Sn8 hexagonal bipyramids. There are a spread of Fe–Sn bond distances ranging from 2.69–2.83 Å. There are nine inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three Ho and six Fe atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to one Ho and six Fe atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to one Ho, six Fe, and one Sn atom. The Sn–Ho bond length is 3.02 Å. Both Sn–Fe bond lengths are 2.84 Å. The Sn–Sn bond length is 2.92 Å. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to one Ho, six Fe, and one Sn atom. All Sn–Fe bond lengths are 2.83 Å. The Sn–Sn bond length is 2.92 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to one Ho, six Fe, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the seventh Sn site, Sn is bonded in a 8-coordinate geometry to two equivalent Ho and six Fe atoms. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to three Ho and six Fe atoms. In the ninth Sn site, Sn is bonded in a 6-coordinate geometry to six Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho4FeSn8 by Materials Project

Ho4FeSn8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.19–3.48 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.19–3.33 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Fe and ten Sn atoms. All Ho–Fe bond lengths are 3.48 Å. There are a spread of Ho–Sn bond distances ranging from 3.30–3.70 Å. In the fourth Ho site, Ho is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.20–3.52 Å. Fe is bonded in a 5-coordinate geometry to four equivalent Ho and five Sn atoms. There are a spread of Fe–Sn bond distances ranging from 2.47–2.51 Å. There are eight inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six Ho, one Fe, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.97 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Ho and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.08 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Ho and two equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Ho and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Ho, two equivalent Fe, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Ho and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.15 Å. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to four Ho, two equivalent Fe, and four equivalent Sn atoms. In the eighth Sn site, Sn is bonded in a 8-coordinate geometry to four Ho and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗