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At least 937 records · Page 52
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DOE OSTI2020

Materials Data on Ho2Sn5Rh3 by Materials Project

Ho2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Ho–Rh bond lengths are 3.27 Å. There are a spread of Ho–Sn bond distances ranging from 3.15–3.20 Å. In the second Ho site, Ho is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Ho–Rh bond distances ranging from 2.87–3.35 Å. There are a spread of Ho–Sn bond distances ranging from 3.14–3.37 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Ho and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.67–2.88 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Ho and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.61–2.80 Å. In the third 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 2.72–2.83 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Ho and four Rh atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Ho and four Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to four Ho and three Rh atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ho and four Rh atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Ho and three equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn5Ni8Sn3 by Materials Project

Mn5Ni8Sn3 is Tungsten-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.58–2.67 Å. There are three shorter (2.99 Å) and three longer (3.00 Å) Mn–Sn bond lengths. In the second Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and three equivalent Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.44–2.64 Å. All Mn–Sn bond lengths are 3.00 Å. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Ni atoms. There are two shorter (2.48 Å) and six longer (2.56 Å) Mn–Ni bond lengths. In the fourth Mn site, Mn is bonded in a distorted body-centered cubic geometry to eight Ni and six Sn atoms. There are a spread of Mn–Ni bond distances ranging from 2.58–2.67 Å. There are three shorter (2.99 Å) and three longer (3.00 Å) Mn–Sn bond lengths. There are five inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sn atom. There are a spread of Ni–Mn bond distances ranging from 2.44–2.59 Å. The Ni–Sn bond length is 2.63 Å. In the second Ni site, Ni is bonded in a distorted body-centered cubic geometry to four equivalent Mn and four Sn atoms. There are three shorter (2.58 Å) and one longer (2.63 Å) Ni–Sn bond lengths. In the third Ni site, Ni is bonded in a distorted body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Ni–Sn bond lengths are 2.61 Å. In the fourth Ni site, Ni is bonded in a distorted body-centered cubic geometry to seven Mn and one Sn atom. The Ni–Sn bond length is 2.63 Å. In the fifth Ni site, Ni is bonded in a distorted body-centered cubic geometry to four Mn and four Sn atoms. All Ni–Sn bond lengths are 2.59 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six Mn and eight Ni atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Mn and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn7(SI3)2 by Materials Project

Sn7(SI3)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sn7(SI3)2 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Sn and two I atoms. Both Sn–Sn bond lengths are 3.01 Å. There are one shorter (3.07 Å) and one longer (3.31 Å) Sn–I bond lengths. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent S atoms. There are one shorter (2.64 Å) and two longer (2.77 Å) Sn–S bond lengths. In the third Sn site, Sn is bonded in a square co-planar geometry to four equivalent Sn atoms. In the fourth Sn site, Sn is bonded to one S and four I atoms to form distorted edge-sharing SnSI4 square pyramids. The Sn–S bond length is 2.68 Å. There are two shorter (3.19 Å) and two longer (3.30 Å) Sn–I bond lengths. S is bonded to four Sn atoms to form a mixture of corner and edge-sharing SSn4 trigonal pyramids. There are three inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one Sn atom. In the second I site, I is bonded in a trigonal non-coplanar geometry to three Sn atoms. In the third I site, I is bonded in an L-shaped geometry to two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Ba2SnBi4 by Materials Project

K4Ba2SnBi4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are five inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to one Sn and five Bi atoms. The K–Sn bond length is 3.91 Å. There are a spread of K–Bi bond distances ranging from 3.73–3.98 Å. In the second K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.53–3.76 Å. In the third K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.61–3.78 Å. In the fourth K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.51–3.77 Å. In the fifth K site, K is bonded in a 4-coordinate geometry to four Bi atoms. There are a spread of K–Bi bond distances ranging from 3.60–3.80 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 5-coordinate geometry to one Sn and five Bi atoms. The Ba–Sn bond length is 3.91 Å. There are a spread of Ba–Bi bond distances ranging from 3.63–3.88 Å. In the second Ba site, Ba is bonded in a 6-coordinate geometry to one Sn and six Bi atoms. The Ba–Sn bond length is 3.86 Å. There are a spread of Ba–Bi bond distances ranging from 3.64–4.20 Å. In the third Ba site, Ba is bonded in a 7-coordinate geometry to one Sn and six Bi atoms. The Ba–Sn bond length is 3.83 Å. There are a spread of Ba–Bi bond distances ranging from 3.65–4.03 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent K, one Ba, and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.94–3.02 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three Ba and four Bi atoms. There are a spread of Sn–Bi bond distances ranging from 2.93–2.99 Å. There are six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 8-coordinate geometry to five K, two equivalent Ba, and one Sn atom. In the second Bi site, Bi is bonded in a 7-coordinate geometry to three K, three Ba, and one Sn atom. In the third Bi site, Bi is bonded in a 10-coordinate geometry to five K, four Ba, and one Sn atom. In the fourth Bi site, Bi is bonded in a 8-coordinate geometry to four K, three Ba, and one Sn atom. In the fifth Bi site, Bi is bonded in a 8-coordinate geometry to five K, two equivalent Ba, and one Sn atom. In the sixth Bi site, Bi is bonded in a 8-coordinate geometry to four K, three Ba, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4GaSn3 by Materials Project

Ba4GaSn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded in a 7-coordinate geometry to one Ga and six Sn atoms. The Ba–Ga bond length is 3.73 Å. There are four shorter (3.64 Å) and two longer (3.76 Å) Ba–Sn bond lengths. In the second Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Ga and five Sn atoms. Both Ba–Ga bond lengths are 3.73 Å. There are four shorter (3.66 Å) and one longer (3.71 Å) Ba–Sn bond lengths. In the third Ba site, Ba is bonded in a 7-coordinate geometry to four equivalent Ga and three Sn atoms. All Ba–Ga bond lengths are 3.65 Å. There are two shorter (3.70 Å) and one longer (3.72 Å) Ba–Sn bond lengths. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to seven Sn atoms. There are four shorter (3.64 Å) and three longer (3.76 Å) Ba–Sn bond lengths. Ga is bonded in a 9-coordinate geometry to seven Ba and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.93 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Ba and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ba and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ba and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Sn7 by Materials Project

Nd3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.29–3.59 Å. In the second Nd site, Nd is bonded to twelve Sn atoms to form a mixture of corner and face-sharing NdSn12 cuboctahedra. There are a spread of Nd–Sn bond distances ranging from 3.22–3.45 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Nd and six Sn atoms. There are four shorter (3.22 Å) and two longer (3.42 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Nd and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.04 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Nd and four equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a square co-planar geometry to four equivalent Nd and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3(SnPd)2 by Materials Project

Yb3Pd2Sn2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 7-coordinate geometry to four Pd and five Sn atoms. There are a spread of Yb–Pd bond distances ranging from 2.95–3.33 Å. There are a spread of Yb–Sn bond distances ranging from 3.25–3.48 Å. In the second Yb site, Yb is bonded in a 9-coordinate geometry to four Pd and five Sn atoms. There are a spread of Yb–Pd bond distances ranging from 2.96–3.35 Å. There are a spread of Yb–Sn bond distances ranging from 3.24–3.46 Å. In the third Yb site, Yb is bonded in a 9-coordinate geometry to four Pd and five Sn atoms. There are two shorter (3.26 Å) and two longer (3.27 Å) Yb–Pd bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.18–3.47 Å. In the fourth Yb site, Yb is bonded in a 9-coordinate geometry to four Pd and five Sn atoms. There are two shorter (3.23 Å) and two longer (3.28 Å) Yb–Pd bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.17–3.47 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to six Yb and three Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.70–2.76 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to six Yb and three Sn atoms. There are one shorter (2.70 Å) and two longer (2.74 Å) Pd–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Yb and four Pd atoms to form a mixture of distorted edge, corner, and face-sharing SnYb8Pd4 cuboctahedra. In the second Sn site, Sn is bonded to eight Yb and four Pd atoms to form a mixture of distorted edge, corner, and face-sharing SnYb8Pd4 cuboctahedra. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Yb and two equivalent Pd atoms. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to seven Yb and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr3NiSn8 by Materials Project

NiCr3Sn8 is Khatyrkite-derived structured and crystallizes in the orthorhombic C222 space group. The structure is three-dimensional. there are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. Both Cr–Cr bond lengths are 2.74 Å. There are four shorter (2.86 Å) and four longer (2.88 Å) Cr–Sn bond lengths. In the second Cr site, Cr is bonded in a distorted q6 geometry to two equivalent Ni and eight Sn atoms. Both Cr–Ni bond lengths are 2.74 Å. There are four shorter (2.83 Å) and four longer (2.87 Å) Cr–Sn bond lengths. In the third Cr site, Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. There are four shorter (2.86 Å) and four longer (2.88 Å) Cr–Sn bond lengths. Ni is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. There are four shorter (2.83 Å) and four longer (2.87 Å) Ni–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four Cr and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Cr, two equivalent Ni, and three Sn atoms. Both Sn–Sn bond lengths are 3.16 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to three Cr and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeSnPt by Materials Project

FePtSn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. All Fe–Fe bond lengths are 2.55 Å. All Fe–Pt bond lengths are 2.70 Å. In the second Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. All Fe–Fe bond lengths are 2.53 Å. All Fe–Pt bond lengths are 2.72 Å. In the third Fe site, Fe is bonded in a distorted body-centered cubic geometry to three equivalent Fe, two Pt, and three equivalent Sn atoms. There are one shorter (2.42 Å) and one longer (2.64 Å) Fe–Pt bond lengths. All Fe–Sn bond lengths are 2.58 Å. In the fourth Fe site, Fe is bonded in a distorted body-centered cubic geometry to three equivalent Fe, two Pt, and three equivalent Sn atoms. There are one shorter (2.41 Å) and one longer (2.65 Å) Fe–Pt bond lengths. All Fe–Sn bond lengths are 2.62 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded to six Sn atoms to form distorted edge-sharing PtSn6 octahedra. There are three shorter (2.72 Å) and three longer (2.77 Å) Pt–Sn bond lengths. In the second Pt site, Pt is bonded in a 7-coordinate geometry to one Fe and six Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.73–2.78 Å. In the third Pt site, Pt is bonded in a distorted body-centered cubic geometry to five Fe and three equivalent Sn atoms. There are two shorter (2.73 Å) and one longer (2.74 Å) Pt–Sn bond lengths. In the fourth Pt site, Pt is bonded in a 7-coordinate geometry to four Fe and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.69 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Pt atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three equivalent Fe and three equivalent Pt atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to six Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Sn5Rh3 by Materials Project

Dy2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Dy–Rh bond lengths are 3.28 Å. There are a spread of Dy–Sn bond distances ranging from 3.15–3.20 Å. In the second Dy site, Dy is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Dy–Rh bond distances ranging from 2.86–3.36 Å. There are a spread of Dy–Sn bond distances ranging from 3.14–3.38 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.67–2.88 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Dy and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.61–2.80 Å. In the third 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 2.72–2.83 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Dy and four Rh atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Dy and four Rh atoms. In the third Sn site, Sn is bonded in a 3-coordinate geometry to four Dy and three Rh atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Dy and four Rh atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Dy and three equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Sn4 by Materials Project

Na9Sn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to two equivalent Na and six equivalent Sn atoms. Both Na–Na bond lengths are 3.32 Å. There are four shorter (3.43 Å) and two longer (3.51 Å) Na–Sn bond lengths. In the second Na site, Na is bonded to three equivalent Na and four Sn atoms to form distorted edge-sharing NaNa3Sn4 tetrahedra. There are one shorter (3.39 Å) and two longer (3.44 Å) Na–Na bond lengths. There are a spread of Na–Sn bond distances ranging from 3.24–3.38 Å. In the third Na site, Na is bonded in a 4-coordinate geometry to three equivalent Na and four Sn atoms. There are two shorter (3.29 Å) and one longer (3.32 Å) Na–Na bond lengths. There are a spread of Na–Sn bond distances ranging from 3.26–3.52 Å. In the fourth Na site, Na is bonded in a 11-coordinate geometry to eight Na and three equivalent Sn atoms. The Na–Na bond length is 3.36 Å. There are one shorter (3.61 Å) and two longer (3.70 Å) Na–Sn bond lengths. In the fifth Na site, Na is bonded in a distorted trigonal non-coplanar geometry to one Na and three equivalent Sn atoms. There are one shorter (3.24 Å) and two longer (3.26 Å) Na–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to ten Na and one Sn atom. The Sn–Sn bond length is 2.84 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to seven Na and one Sn atom. The Sn–Sn bond length is 2.97 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2Cu4Sn5 by Materials Project

Pr2Cu4Sn5 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 12-coordinate geometry to five Cu and eight Sn atoms. There are four shorter (3.22 Å) and one longer (3.25 Å) Pr–Cu bond lengths. There are four shorter (3.28 Å) and four longer (3.31 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to twelve Cu and four equivalent Sn atoms. There are a spread of Pr–Cu bond distances ranging from 3.17–3.44 Å. All Pr–Sn bond lengths are 3.41 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 8-coordinate geometry to four Pr, two equivalent Cu, and two equivalent Sn atoms. Both Cu–Cu bond lengths are 2.46 Å. Both Cu–Sn bond lengths are 2.69 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Pr and five Cu atoms. The Cu–Cu bond length is 2.38 Å. In the third Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Pr, one Cu, and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.68 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Pr, two equivalent Cu, and five Sn atoms. There are one shorter (2.87 Å) and four longer (3.20 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Pr and five Sn atoms. All Sn–Sn bond lengths are 3.20 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Pr and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4GaSn3 by Materials Project

Ca4GaSn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to one Ga and six Sn atoms. The Ca–Ga bond length is 3.21 Å. There are four shorter (3.29 Å) and two longer (3.47 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a 7-coordinate geometry to two equivalent Ga and five Sn atoms. Both Ca–Ga bond lengths are 3.38 Å. There are one shorter (3.24 Å) and four longer (3.30 Å) Ca–Sn bond lengths. In the third Ca site, Ca is bonded in a 7-coordinate geometry to four equivalent Ga and three Sn atoms. All Ca–Ga bond lengths are 3.29 Å. There are one shorter (3.23 Å) and two longer (3.36 Å) Ca–Sn bond lengths. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.28–3.45 Å. Ga is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. Both Ga–Sn bond lengths are 2.84 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.92 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to seven Ca and two equivalent Ga atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Core-collapse contamination in photometric samples of Type Ia Supernovae

This is an exciting time for cosmology with type Ia supernovae (SNe Ia). The recentlyconcluded Dark Energy Survey SN programme (DES-SN) has obtained the largest anddeepest high-redshift cosmological SN Ia sample, and the Vera Rubin Observatory isexpected to observe at least one order of magnitude more SNe Ia in the next decade.In both these experiments, only a limited fraction (.10 per cent) of the SNe can bespectroscopically classified. This leaves us with large ‘photometric’ SN samples, withthe potential for significant contamination by core-collapse SNe that may bias SN Iacosmological measurements. This thesis demonstrates how this contamination can bemodelled and accounted for in current and future cosmological analyses.First, I present state-of-the-art simulations of the SN universe. These are designedto accurately model the population of SNe Ia, peculiar SNe Ia and core-collapse SNe, aswell as their host galaxies. To improve the diversity and quality of the simulated corecollapseSNe, I build a new library of core-collapse SN templates using spectroscopicand photometric (optical and near-ultraviolet) data of 67 core-collapse SNe from theliterature. I account for our incomplete knowledge of core-collapse SN properties bygenerating a set of SN simulations (rather than a single one), each exploring differentmodelling choices and template libraries. I then characterise selection effects in theDES-SN survey and incorporate them in the simulations, thus obtaining a series ofDES-like simulated SN samples that can be compared to the observed DES-SN data.The agreement between the simulations and data is excellent across many observed SNproperties, including Hubble residuals. These simulations are the first to reproduce theobserved photometric SN and host galaxy properties in high-redshift surveys with no fine-tuning of the input parameters.I use my simulation framework to train and test the performance of SuperNNova,a photometric SN classifier based on recurrent neural networks. I explore differenttraining and validation strategies and show that, across all the DES-SN simulationstested, SuperNNova reduces core-collapse SN contamination to 0.8–3.5 per cent. Ithen show that biases due to contamination on the equation-of-state of dark energy,w, are < 0:008 when using our reference SuperNNova model. This compares to anexpected statistical uncertainty on w from the DES-SN sample of 0:039, thus showing that contamination is not a limiting systematic for the cosmological analysis of theDES-SN sample.The results presented in this thesis are the foundation of the DES SN Ia cosmologicalanalysis; they also provide important implications for the future of SN cosmology,as they demonstrate that contamination is not expected to significantly degrade thecosmological figure of merit of the Rubin SN Ia analysis.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2020

Materials Data on Li13Sn5 by Materials Project

Li13Sn5 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Li5Sn2 sheet oriented in the (0, 0, 1) direction and one Li8Sn3 sheet oriented in the (0, 0, 1) direction. In the Li5Sn2 sheet, there are three inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to eight Li and six equivalent Sn atoms. There are six shorter (2.86 Å) and two longer (2.93 Å) Li–Li bond lengths. All Li–Sn bond lengths are 3.28 Å. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Sn atoms. All Li–Sn bond lengths are 2.92 Å. In the third Li site, Li is bonded to three equivalent Li and four equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing LiLi3Sn4 tetrahedra. There are one shorter (2.77 Å) and three longer (2.86 Å) Li–Sn bond lengths. Sn is bonded in a 7-coordinate geometry to ten Li atoms. In the Li8Sn3 sheet, there are four inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four Sn atoms to form distorted LiLi3Sn4 tetrahedra that share corners with four LiLi3Sn4 tetrahedra, edges with nine LiLi3Sn4 tetrahedra, and faces with three equivalent LiLi4Sn4 tetrahedra. All Li–Li bond lengths are 2.85 Å. There are one shorter (2.79 Å) and three longer (2.89 Å) Li–Sn bond lengths. In the second Li site, Li is bonded to four equivalent Li and four Sn atoms to form a mixture of distorted face, edge, and corner-sharing LiLi4Sn4 tetrahedra. There are one shorter (2.83 Å) and three longer (2.89 Å) Li–Li bond lengths. There are three shorter (2.86 Å) and one longer (2.88 Å) Li–Sn bond lengths. In the third Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Sn atoms. The Li–Li bond length is 2.93 Å. All Li–Sn bond lengths are 2.91 Å. In the fourth Li site, Li is bonded in a 11-coordinate geometry to eight Li and six Sn atoms. There are three shorter (3.29 Å) and three longer (3.32 Å) Li–Sn bond lengths. There are two 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 7-coordinate geometry to ten Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Sn5 by Materials Project

Ce2Sn5 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to twelve Sn atoms to form a mixture of corner and face-sharing CeSn12 cuboctahedra. There are a spread of Ce–Sn bond distances ranging from 3.29–3.36 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.24–3.56 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the third Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Ce atoms. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Ce atoms. In the fifth Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Ce and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4Co2Sn5 by Materials Project

Ce4Co2Sn5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to two equivalent Co and eight Sn atoms. Both Ce–Co bond lengths are 3.12 Å. There are a spread of Ce–Sn bond distances ranging from 3.16–3.73 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to two equivalent Co and seven Sn atoms. Both Ce–Co bond lengths are 3.09 Å. There are a spread of Ce–Sn bond distances ranging from 3.20–3.50 Å. Co is bonded in a 9-coordinate geometry to four Ce and five Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.61–2.70 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to seven Ce, one Co, and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to six Ce, two equivalent Co, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.19 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to five Ce, three equivalent Co, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb4Mn2Sn5 by Materials Project

Yb4Mn2Sn5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 11-coordinate geometry to three equivalent Mn and eight Sn atoms. There are one shorter (3.23 Å) and two longer (3.47 Å) Yb–Mn bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.29–3.56 Å. In the second Yb site, Yb is bonded in a 5-coordinate geometry to one Mn and seven Sn atoms. The Yb–Mn bond length is 3.48 Å. There are a spread of Yb–Sn bond distances ranging from 3.15–3.55 Å. Mn is bonded in a 4-coordinate geometry to four Yb and four Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.70–2.73 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, one Mn, and two Sn atoms. There are one shorter (2.87 Å) and one longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 9-coordinate geometry to five Yb, three equivalent Mn, and one Sn atom. The Sn–Sn bond length is 3.25 Å. In the third Sn site, Sn is bonded to eight Yb and four Sn atoms to form face-sharing SnYb8Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗