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DOE OSTI2020

Materials Data on MgSn3 by Materials Project

MgSn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Sn atoms to form MgSn12 cuboctahedra that share corners with four equivalent MgSn12 cuboctahedra, edges with eight equivalent MgSn12 cuboctahedra, edges with sixteen equivalent SnMg4Sn8 cuboctahedra, faces with four equivalent MgSn12 cuboctahedra, and faces with eight equivalent SnMg4Sn8 cuboctahedra. There are four shorter (3.26 Å) and eight longer (3.38 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a square co-planar geometry to four equivalent Mg and eight equivalent Sn atoms. All Sn–Sn bond lengths are 3.38 Å. In the second Sn site, Sn is bonded to four equivalent Mg and eight Sn atoms to form distorted SnMg4Sn8 cuboctahedra that share corners with twelve equivalent SnMg4Sn8 cuboctahedra, edges with eight equivalent MgSn12 cuboctahedra, edges with eight equivalent SnMg4Sn8 cuboctahedra, faces with four equivalent MgSn12 cuboctahedra, and faces with ten equivalent SnMg4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.26 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th3Sn13Os4 by Materials Project

Th3Os4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to four equivalent Os and twelve equivalent Sn atoms. All Th–Os bond lengths are 3.47 Å. All Th–Sn bond lengths are 3.46 Å. Os is bonded in a 6-coordinate geometry to three equivalent Th and six equivalent Sn atoms. All Os–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Th, two equivalent Os, and one Sn atom. The Sn–Sn bond length is 3.35 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLuSn by Materials Project

LiLuSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Lu and four Sn atoms. There are a spread of Li–Lu bond distances ranging from 3.06–3.35 Å. There are a spread of Li–Sn bond distances ranging from 2.70–3.16 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Lu and four Sn atoms. There are three shorter (3.12 Å) and three longer (3.43 Å) Li–Lu bond lengths. There are three shorter (2.73 Å) and one longer (2.81 Å) Li–Sn bond lengths. There are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Lu–Sn bond distances ranging from 3.13–3.33 Å. In the second Lu site, Lu is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.14 Å) and three longer (3.30 Å) Lu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Lu atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Lu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3Sn13Ir4 by Materials Project

Nd3Ir4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to four equivalent Ir and twelve equivalent Sn atoms. All Nd–Ir bond lengths are 3.47 Å. There are eight shorter (3.45 Å) and four longer (3.46 Å) Nd–Sn bond lengths. Ir is bonded in a 6-coordinate geometry to three equivalent Nd and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent Nd, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 3.36 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd3Co4Sn13 by Materials Project

Gd3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Gd–Co bond lengths are 3.51 Å. There are four shorter (3.45 Å) and eight longer (3.52 Å) Gd–Sn bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Gd and six equivalent Sn atoms. All Co–Sn bond lengths are 2.70 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Gd, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.13–3.40 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to six Zr and six Sn atoms. There are a spread of Zr–Zr bond distances ranging from 3.15–3.38 Å. There are a spread of Zr–Sn bond distances ranging from 3.12–3.41 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to four equivalent Zr and six Sn atoms. There are four shorter (3.11 Å) and two longer (3.27 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 6-coordinate geometry to four equivalent Zr and six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.08–3.27 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Zr atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Zr atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to six Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNdSn by Materials Project

LiNdSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to six Nd and four Sn atoms. There are a spread of Li–Nd bond distances ranging from 3.21–3.52 Å. There are a spread of Li–Sn bond distances ranging from 2.76–3.38 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Nd and four Sn atoms. There are three shorter (3.23 Å) and three longer (3.62 Å) Li–Nd bond lengths. There are three shorter (2.80 Å) and one longer (3.01 Å) Li–Sn bond lengths. There are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.30–3.44 Å. In the second Nd site, Nd is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.27 Å) and three longer (3.48 Å) Nd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Nd atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Nd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHoSn by Materials Project

LiHoSn crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to six Ho and four Sn atoms. There are a spread of Li–Ho bond distances ranging from 3.11–3.40 Å. There are a spread of Li–Sn bond distances ranging from 2.72–3.23 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to six equivalent Ho and four Sn atoms. There are three shorter (3.16 Å) and three longer (3.48 Å) Li–Ho bond lengths. There are three shorter (2.75 Å) and one longer (2.88 Å) Li–Sn bond lengths. There are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six Li and six Sn atoms. There are a spread of Ho–Sn bond distances ranging from 3.17–3.37 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Li and six equivalent Sn atoms. There are three shorter (3.18 Å) and three longer (3.35 Å) Ho–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Li and six Ho atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six equivalent Ho atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one ZrSn sheet oriented in the (0, 0, 1) direction. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to two equivalent Sn atoms to form distorted corner-sharing ZrSn2 cuboctahedra. Both Zr–Sn bond lengths are 3.17 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to six Sn atoms. There are four shorter (3.07 Å) and two longer (3.23 Å) Zr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to two equivalent Zr and eight Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.14–3.43 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSn2 by Materials Project

TmSn2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Tm–Sn bond distances ranging from 3.14–3.43 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Tm and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.01 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tm and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3Sn13Ru4 by Materials Project

La3Ru4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to four equivalent Ru and twelve equivalent Sn atoms. All La–Ru bond lengths are 3.49 Å. There are four shorter (3.45 Å) and eight longer (3.50 Å) La–Sn bond lengths. Ru is bonded in a 6-coordinate geometry to three equivalent La and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.69 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three equivalent La, two equivalent Ru, and one Sn atom. The Sn–Sn bond length is 3.35 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Co4Sn13 by Materials Project

Sm3Co4Sn13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Sn atoms. All Sm–Co bond lengths are 3.39 Å. There are four shorter (3.33 Å) and eight longer (3.41 Å) Sm–Sn bond lengths. Co is bonded in a 6-coordinate geometry to three equivalent Sm and six equivalent Sn atoms. All Co–Sn bond lengths are 2.61 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three equivalent Sm, two equivalent Co, and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.02–3.28 Å. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5(Sn3Rh)6 by Materials Project

Er5Rh6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Er5Rh6Sn17 framework. In the Er5Rh6Sn17 framework, there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Er–Rh bond lengths are 3.56 Å. All Er–Sn bond lengths are 3.46 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to three equivalent Rh and ten Sn atoms. All Er–Rh bond lengths are 3.03 Å. There are a spread of Er–Sn bond distances ranging from 2.91–3.40 Å. Rh is bonded in a 9-coordinate geometry to three Er and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.80 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Er atoms. In the second Sn site, Sn is bonded in a distorted hexagonal planar geometry to three equivalent Er and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Er and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho5(Sn3Rh)6 by Materials Project

Ho5Rh6Sn17Sn crystallizes in the cubic F-43m space group. The structure is three-dimensional and consists of four 7440-31-5 molecules and one Ho5Rh6Sn17 framework. In the Ho5Rh6Sn17 framework, there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Rh and twelve equivalent Sn atoms. All Ho–Rh bond lengths are 3.56 Å. All Ho–Sn bond lengths are 3.46 Å. In the second Ho site, Ho is bonded in a 4-coordinate geometry to three equivalent Rh and ten Sn atoms. All Ho–Rh bond lengths are 3.04 Å. There are a spread of Ho–Sn bond distances ranging from 2.91–3.40 Å. Rh is bonded in a 9-coordinate geometry to three Ho and six Sn atoms. There are four shorter (2.69 Å) and two longer (2.81 Å) Rh–Sn bond lengths. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a tetrahedral geometry to four equivalent Ho atoms. In the second Sn site, Sn is bonded in a hexagonal planar geometry to three equivalent Ho and three equivalent Rh atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to three Ho and two equivalent Rh atoms.

36 MATERIALS SCIENCE↗
NASA NTRS2014

The Type IIb Supernova 2013df and its Cool Supergiant Progenitor

We have obtained early-time photometry and spectroscopy of supernova (SN) 2013df in NGC 4414. The SN is clearly of Type II b, with notable similarities to SN 1993J. From its luminosity at secondary maximum light, it appears that less Ni-56 (is approximately less than 0.06M) was synthesized in the SN 2013df explosion than was the case for the SNe II b 1993J, 2008ax, and 2011dh. Based on a comparison of the light curves, the SN 2013df progenitor must have been more extended in radius prior to explosion than the progenitor of SN 1993J. The total extinction for SN 2013dfis estimated to be A(sub V) = 0.30 mag. The metallicity at the SN location is likely to be solar. We have conducted Hubble Space Telescope(HST) Target of Opportunity observations of the SN with the Wide Field Camera 3, and from a precise comparison of these new observations to archival HST observations of the host galaxy obtained 14 yr prior to explosion, we have identified the progenitor of SN 2013df to be a yellow supergiant, somewhat hotter than a red supergiant progenitor for a normal Type II-Plateau SN. From its observed spectral energy distribution, assuming that the light is dominated by one star, the progenitor had effective temperature T(sub eff) = 4250+/-100 K and a bolometric luminosity L(sub bol) =10(exp 4.94+/-0.06) Solar Luminosity. This leads to an effective radius Reff = 545+/-65 Solar Radius. The star likely had an initial mass in the range of 13-17Solar Mass; however, if it was a member of an interacting binary system, detailed modeling of the system is required to estimate this mass more accurately. The progenitor star of SN 2013df appears to have been relatively similar to the progenitor of SN 1993J.

TYPE IIb↗
DOE OSTI2020

Materials Data on TbZnSn2 by Materials Project

TbZnSn2 is Parent of FeAs superconductors-derived structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb is bonded to four equivalent Zn and eight Sn atoms to form a mixture of face, edge, and corner-sharing TbZn4Sn8 cuboctahedra. All Tb–Zn bond lengths are 3.28 Å. There are four shorter (3.16 Å) and four longer (3.32 Å) Tb–Sn bond lengths. Zn is bonded in a 12-coordinate geometry to four equivalent Tb and four equivalent Sn atoms. All Zn–Sn bond lengths are 2.85 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Zn atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Tb and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.10 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Sn3 by Materials Project

Ba5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to five Sn atoms to form a mixture of distorted face, edge, and corner-sharing BaSn5 trigonal bipyramids. There are a spread of Ba–Sn bond distances ranging from 3.63–3.81 Å. In the second Ba site, Ba is bonded in a square co-planar geometry to four equivalent Sn atoms. All Ba–Sn bond lengths are 3.63 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight equivalent Ba atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ba and one Sn atom. The Sn–Sn bond length is 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr5Sn3 by Materials Project

Sr5Sn3 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a square co-planar geometry to four equivalent Sn atoms. All Sr–Sn bond lengths are 3.43 Å. In the second Sr site, Sr is bonded to five Sn atoms to form a mixture of distorted edge, corner, and face-sharing SrSn5 trigonal bipyramids. There are a spread of Sr–Sn bond distances ranging from 3.40–3.65 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight equivalent Sr atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Sr and one Sn atom. The Sn–Sn bond length is 2.96 Å.

36 MATERIALS SCIENCE↗