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All sourcesNASA NTRSDOE OSTI
DOE OSTI2025

A real-time search for Type Ia Supernovae with late-time interactions with circumstellar material in ZTF data

While it is generally accepted that Type Ia supernovae (SNe Ia) are the terminal explosions of white dwarfs (WDs), the nature of their progenitor systems and the mechanisms that lead up to these explosions remain widely debated. In rare cases, the SN ejecta interact with circumstellar material (CSM) that had previously been ejected from the progenitor system. The longer the delay between the creation of the CSM and the SN explosion, the greater the distance between the SN explosion site and the CSM and the later the onset of the interaction. The unknown distance between the CSM and SN explosion site makes it impossible to predict when the interaction will start. If the time between the SN explosion and the onset of the CSM interaction is of the order of several months to years, the SN has generally faded and it is no longer actively followed up on. This makes it even more difficult to detect the interaction while it is happening. In this work, we report on a real-time monitoring programme running between 13 November 2023 and 9 July 2024. It monitored 6914 SNe Ia for signs of late-time rebrightening using the Zwicky Transient Facility (ZTF). Flagged candidates were rapidly followed up on with photometry and spectroscopy to confirm the late-time excess and its position. We report the discovery of a ∼50 day rebrightening event in SN 2020qxz around 1200 rest-frame days after the peak of its light curve. SN 2020qxz exhibited signs of an early CSM interaction, but had faded from view over two years before its reappearance. Initial follow-up spectroscopy revealed the presence of four emission lines, while later follow-up spectroscopy showed that these had faded shortly after the end of the ZTF-detected rebrightening event. Our best match for these emission lines are H β (blueshifted by ∼5900 km s −1 ) and Ca II λ8542 , N I λ8567 , and K I λλ8763, 8767 (all blueshifted by 5100 km s −1 ; although we note that the line identifications are uncertain). This shows that catching and following up on late-time interactions as they occur can offer new clues on the nature of the progenitor systems that produce these SNe by putting constraints on the possible type of donor star. The only way to do this systematically is to use large sky surveys such as ZTF and the upcoming Vera C. Rubin Observatory’s Legacy Survey of Space and Time (LSST) to monitor a large sample of objects for the rare events that reappear long after the object has faded from view.

circumstellar matter↗
DOE OSTI2020

Materials Data on NaSn by Materials Project

NaSn crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to eight equivalent Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.42–3.57 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are four shorter (3.37 Å) and two longer (3.47 Å) Na–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to seven Na and three equivalent Sn atoms. There are one shorter (3.03 Å) and two longer (3.05 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbSn by Materials Project

RbSn crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded in a 12-coordinate geometry to eight equivalent Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.94–4.00 Å. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are a spread of Rb–Sn bond distances ranging from 3.89–4.04 Å. Sn is bonded in a 10-coordinate geometry to seven Rb and three equivalent Sn atoms. There are one shorter (3.00 Å) and two longer (3.01 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsSn by Materials Project

CsSn crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are a spread of Cs–Sn bond distances ranging from 4.06–4.21 Å. In the second Cs site, Cs is bonded in a 12-coordinate geometry to eight equivalent Sn atoms. There are a spread of Cs–Sn bond distances ranging from 4.09–4.19 Å. Sn is bonded in a 10-coordinate geometry to seven Cs and three equivalent Sn atoms. There are one shorter (2.99 Å) and two longer (3.00 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(NiSn)2 by Materials Project

LaNi2Sn2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. La is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Sn atoms. All La–Ni bond lengths are 3.45 Å. All La–Sn bond lengths are 3.48 Å. Ni is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.53 Å. Sn is bonded in a 9-coordinate geometry to four equivalent La, four equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.90 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(NiSn)2 by Materials Project

CeNi2Sn2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Sn atoms. All Ce–Ni bond lengths are 3.42 Å. All Ce–Sn bond lengths are 3.44 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Ce and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.51 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(MnSn)2 by Materials Project

Ba(MnSn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Mn and eight equivalent Sn atoms. All Ba–Mn bond lengths are 3.82 Å. All Ba–Sn bond lengths are 3.70 Å. Mn is bonded to four equivalent Ba and four equivalent Sn atoms to form a mixture of distorted edge, corner, and face-sharing MnBa4Sn4 tetrahedra. All Mn–Sn bond lengths are 2.75 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Mn, and one Sn atom. The Sn–Sn bond length is 3.18 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr6Ni(SnH5)2 by Materials Project

Zr6Ni(SnH5)2 crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to four equivalent Sn and five H atoms. There are two shorter (3.07 Å) and two longer (3.23 Å) Zr–Sn bond lengths. There are a spread of Zr–H bond distances ranging from 2.10–2.15 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to two equivalent Sn and seven H atoms. Both Zr–Sn bond lengths are 3.09 Å. There are a spread of Zr–H bond distances ranging from 2.11–2.17 Å. Ni is bonded to five H atoms to form corner-sharing NiH5 trigonal bipyramids. There is three shorter (1.69 Å) and two longer (1.84 Å) Ni–H bond length. Sn is bonded in a 10-coordinate geometry to nine Zr and one Sn atom. The Sn–Sn bond length is 3.09 Å. There are four inequivalent H sites. In the first H site, H is bonded to three Zr and one Ni atom to form HZr3Ni tetrahedra that share corners with ten HZr3Ni tetrahedra, edges with three HZr4 tetrahedra, and edges with two equivalent HZr3Ni2 trigonal bipyramids. In the second H site, H is bonded to three equivalent Zr and two equivalent Ni atoms to form HZr3Ni2 trigonal bipyramids that share corners with six equivalent HZr4 tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with nine HZr3Ni tetrahedra. In the third H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with ten HZr3Ni tetrahedra, edges with four HZr3Ni tetrahedra, and an edgeedge with one HZr3Ni2 trigonal bipyramid. In the fourth H site, H is bonded to four Zr atoms to form HZr4 tetrahedra that share corners with twelve HZr3Ni tetrahedra, corners with two equivalent HZr3Ni2 trigonal bipyramids, and edges with three HZr3Ni tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSn by Materials Project

KSn crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 12-coordinate geometry to eight equivalent Sn atoms. There are a spread of K–Sn bond distances ranging from 3.81–3.87 Å. In the second K site, K is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are a spread of K–Sn bond distances ranging from 3.72–3.89 Å. Sn is bonded in a 10-coordinate geometry to seven K and three equivalent Sn atoms. All Sn–Sn bond lengths are 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr(NiSn)2 by Materials Project

Pr(NiSn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Sn atoms. All Pr–Ni bond lengths are 3.45 Å. All Pr–Sn bond lengths are 3.45 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Pr and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.52 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(CuSn)2 by Materials Project

CaCu2Sn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ca is bonded in a 10-coordinate geometry to six equivalent Cu and eight equivalent Sn atoms. There are two shorter (3.16 Å) and four longer (3.27 Å) Ca–Cu bond lengths. There are four shorter (3.46 Å) and four longer (3.67 Å) Ca–Sn bond lengths. Cu is bonded in a 9-coordinate geometry to three equivalent Ca, two equivalent Cu, and four equivalent Sn atoms. Both Cu–Cu bond lengths are 2.55 Å. There are two shorter (2.63 Å) and two longer (2.68 Å) Cu–Sn bond lengths. Sn is bonded in a 9-coordinate geometry to four equivalent Ca, four equivalent Cu, and one Sn atom. The Sn–Sn bond length is 3.01 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(NiSn)2 by Materials Project

Nd(NiSn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Sn atoms. All Nd–Ni bond lengths are 3.43 Å. All Nd–Sn bond lengths are 3.43 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Nd and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.52 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Nd, four equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm(NiSn)2 by Materials Project

Sm(NiSn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sm is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Sn atoms. All Sm–Ni bond lengths are 3.42 Å. All Sm–Sn bond lengths are 3.42 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.51 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Sm, four equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.83 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(AgSn)2 by Materials Project

Sr(AgSn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded in a 8-coordinate geometry to eight equivalent Ag and eight equivalent Sn atoms. All Sr–Ag bond lengths are 3.77 Å. All Sr–Sn bond lengths are 3.66 Å. Ag is bonded in a 12-coordinate geometry to four equivalent Sr and four equivalent Sn atoms. All Ag–Sn bond lengths are 2.81 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Sr, four equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.85 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sn2(PO4)3 by Materials Project

Li3Sn2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.60 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Li–O bond distances ranging from 1.91–2.49 Å. In the third Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two O2- atoms. Both Li–O bond lengths are 1.88 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.91–2.47 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 1.94–2.50 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.21–2.61 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Li–O bond distances ranging from 1.94–2.53 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.91–2.50 Å. In the ninth Li1+ site, Li1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.88 Å) and one longer (1.89 Å) Li–O bond length. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two SnO6 octahedra, corners with two PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.91–2.46 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share a cornercorner with one SnO6 octahedra, corners with five PO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Li–O bond distances ranging from 1.94–2.51 Å. In the twelfth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.19–2.76 Å. There are eight inequivalent Sn3+ sites. In the first Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, and an edgeedge with one PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.06–2.16 Å. In the second Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.63 Å. In the third Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.63 Å. In the fourth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.05–2.16 Å. In the fifth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, corners with two LiO4 trigonal pyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.05–2.16 Å. In the sixth Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.64 Å. In the seventh Sn3+ site, Sn3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.14–2.63 Å. In the eighth Sn3+ site, Sn3+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.05–2.16 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with two LiO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 48–62°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, corners with two LiO5 trigonal bipyramids, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SnO6 octahedra. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one Sn3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Sn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn3+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to one Sn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3SnO8 by Materials Project

Li2Fe3SnO8 is Spinel-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with three equivalent SnO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Li–O bond distances ranging from 1.97–2.06 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with three FeO6 octahedra, corners with three equivalent SnO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–64°. There are a spread of Li–O bond distances ranging from 1.83–1.98 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one SnO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Fe–O bond distances ranging from 1.98–2.06 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six FeO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Sn–O bond distances ranging from 2.09–2.16 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the third O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn tetrahedra that share corners with three OLiFe3 tetrahedra, corners with two OLiFe3 trigonal pyramids, an edgeedge with one OLiFe2Sn tetrahedra, and edges with two OLiFe3 trigonal pyramids. In the fourth O site, O is bonded to one Li and three Fe atoms to form a mixture of distorted edge and corner-sharing OLiFe3 trigonal pyramids. In the fifth O site, O is bonded to one Li and three Fe atoms to form distorted OLiFe3 tetrahedra that share corners with four OLiFe2Sn tetrahedra and corners with five OLiFe3 trigonal pyramids. In the sixth O site, O is bonded in a rectangular see-saw-like geometry to one Li, two Fe, and one Sn atom. In the seventh O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn tetrahedra that share corners with three OLiFe2Sn tetrahedra, corners with two OLiFe3 trigonal pyramids, an edgeedge with one OLiFe2Sn tetrahedra, and edges with two OLiFe3 trigonal pyramids. In the eighth O site, O is bonded to one Li, two Fe, and one Sn atom to form distorted OLiFe2Sn trigonal pyramids that share corners with four OLiFe2Sn tetrahedra, a cornercorner with one OLiFe3 trigonal pyramid, edges with two OLiFe2Sn tetrahedra, and an edgeedge with one OLiFe3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(AgSn)2 by Materials Project

Ba(AgSn)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight equivalent Ag and eight equivalent Sn atoms. All Ba–Ag bond lengths are 3.79 Å. All Ba–Sn bond lengths are 3.77 Å. Ag is bonded in a 12-coordinate geometry to four equivalent Ba and four equivalent Sn atoms. All Ag–Sn bond lengths are 2.84 Å. Sn is bonded in a 9-coordinate geometry to four equivalent Ba, four equivalent Ag, and one Sn atom. The Sn–Sn bond length is 2.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Sn4S11 by Materials Project

Ca3Sn4S11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.80–3.16 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.12 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.87–3.06 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Ca–S bond distances ranging from 2.77–3.24 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.88–3.01 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Ca–S bond distances ranging from 2.79–3.29 Å. There are eight inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Sn–S bond distances ranging from 2.59–3.21 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form distorted SnS4 trigonal pyramids that share corners with three SnS6 octahedra and a cornercorner with one SnS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Sn–S bond distances ranging from 2.48–2.93 Å. In the third Sn4+ site, Sn4+ is bonded to six S2- atoms to form distorted SnS6 octahedra that share a cornercorner with one SnS4 trigonal pyramid and edges with two SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.50–3.02 Å. In the fourth Sn4+ site, Sn4+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of Sn–S bond distances ranging from 2.62–2.80 Å. In the fifth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one SnS5 trigonal bipyramid, a cornercorner with one SnS4 trigonal pyramid, and an edgeedge with one SnS6 octahedra. There are a spread of Sn–S bond distances ranging from 2.47–2.82 Å. In the sixth Sn4+ site, Sn4+ is bonded to six S2- atoms to form SnS6 octahedra that share a cornercorner with one SnS4 trigonal pyramid, an edgeedge with one SnS6 octahedra, and an edgeedge with one SnS5 trigonal bipyramid. There are a spread of Sn–S bond distances ranging from 2.51–2.82 Å. In the seventh Sn4+ site, Sn4+ is bonded to five S2- atoms to form SnS5 trigonal bipyramids that share a cornercorner with one SnS6 octahedra, a cornercorner with one SnS4 trigonal pyramid, and an edgeedge with one SnS6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Sn–S bond distances ranging from 2.50–2.59 Å. In the eighth Sn4+ site, Sn4+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sn–S bond distances ranging from 2.48–3.04 Å. There are twenty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.11 Å. In the third S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted corner-sharing SCa2Sn2 trigonal pyramids. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and four Sn4+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to two Ca2+, two Sn4+, and one S2- atom. The S–S bond length is 2.10 Å. In the sixth S2- site, S2- is bonded to three Ca2+ and one Sn4+ atom to form a mixture of distorted edge and corner-sharing SCa3Sn trigonal pyramids. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.10 Å. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three Sn4+ atoms. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+ and two Sn4+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two Ca2+ and two Sn4+ atoms. In the thirteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the fourteenth S2- site, S2- is bonded in a 3-coordinate geometry to one Ca2+ and two Sn4+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom. The S–S bond length is 2.12 Å. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom. In the seventeenth S2- site, S2- is bonded to two Ca2+ and two Sn4+ atoms to form distorted edge-sharing SCa2Sn2 trigonal pyramids. In the eighteenth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Ca2+ and one Sn4+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to three Ca2+, one Sn4+, and one S2- atom. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one Ca2+ and three Sn4+ atoms. In the twenty-first S2- site, S2- is bonded in a 4-coordinate geometry to three Ca2+ and one Sn4+ atom. In the twenty-second S2- site, S2- is bonded in a 4-coordinate geometry to two Ca2+, one Sn4+, and one S2- atom.

36 MATERIALS SCIENCE↗