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Materials Data on Ca5Sn3H by Materials Project

Ca5Sn3H crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six Sn atoms to form distorted corner-sharing CaSn6 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. There are four shorter (3.23 Å) and two longer (3.74 Å) Ca–Sn bond lengths. In the second Ca site, Ca is bonded in a distorted single-bond geometry to five Sn and one H atom. There are a spread of Ca–Sn bond distances ranging from 3.30–3.40 Å. The Ca–H bond length is 2.38 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Ca atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Ca and one Sn atom. The Sn–Sn bond length is 2.95 Å. H is bonded in a tetrahedral geometry to four equivalent Ca atoms.

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Materials Data on LaSn2Rh by Materials Project

LaRhSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four equivalent Rh and ten Sn atoms. All La–Rh bond lengths are 3.54 Å. There are a spread of La–Sn bond distances ranging from 3.49–3.70 Å. Rh is bonded in a 5-coordinate geometry to four equivalent La and five Sn atoms. There are one shorter (2.56 Å) and four longer (2.67 Å) Rh–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted single-bond geometry to six equivalent La, one Rh, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.87 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Rh atoms.

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Materials Data on Eu5Sn3H by Materials Project

Eu5Sn3H crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded to six Sn atoms to form distorted corner-sharing EuSn6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are four shorter (3.32 Å) and two longer (3.81 Å) Eu–Sn bond lengths. In the second Eu site, Eu is bonded in a distorted single-bond geometry to five Sn and one H atom. There are a spread of Eu–Sn bond distances ranging from 3.36–3.48 Å. The Eu–H bond length is 2.47 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to ten Eu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to eight Eu and one Sn atom. The Sn–Sn bond length is 2.95 Å. H is bonded in a tetrahedral geometry to four equivalent Eu atoms.

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Materials Data on MgSn by Materials Project

MgSn crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MgSn sheets oriented in the (0, 0, 1) direction. In one of the MgSn sheets, there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to three equivalent Sn atoms to form distorted MgSn3 cuboctahedra that share corners with twelve MgSn3 cuboctahedra and a faceface with one MgSn6 cuboctahedra. All Mg–Sn bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to six Sn atoms to form distorted MgSn6 cuboctahedra that share corners with six equivalent MgSn3 cuboctahedra, edges with six equivalent MgSn6 cuboctahedra, and a faceface with one MgSn3 cuboctahedra. There are three shorter (3.14 Å) and three longer (3.19 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to six Mg atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Mg atoms. In one of the MgSn sheets, Mg is bonded to three equivalent Sn atoms to form distorted corner-sharing MgSn3 cuboctahedra. All Mg–Sn bond lengths are 3.19 Å. Sn is bonded in a 12-coordinate geometry to three equivalent Mg atoms.

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Composition dependence of atomic order in strain-relaxed, metastable GeSn alloys

Extended x-ray absorption fine structure (EXAFS) measurements of single-crystal Ge/GeSn radial heterostructure nanowires are used to examine the effects of composition on both short-range order (SRO) and longer-range disorder in GeSn alloys. GeSn has prompted significant interest because it can achieve a direct band gap for sufficient Sn concentrations beyond the equilibrium solid solubility limit in an all-group IV system. Short-range order in this material is particularly interesting as it has been predicted to affect the band gap independent of average composition or strain effects. By independently controlling the Sn composition and GeSn thickness during chemical vapor deposition of misfitting GeSn shells around ultrathin, elastically compliant, Ge core nanowires, the elastic misfit strain in the GeSn is minimized for Sn compositions over the studied range ≈Ge 0.96 Sn 0.04 to Ge 0.88 Sn 0.12 . The degree of SRO was found to decrease with increasing Sn composition. Additionally, damping of the EXAFS signal was observed as the Sn content increased, particularly for increasingly distant atomic shells about the absorbing atom, even for scattering paths not involving Sn atoms. This result is quantified as an increase in the mean-squared relative displacement parameters of the shells. These measurements reveal the accommodation of local strain due to the presence of the highly size-mismatched Sn atoms in the Ge diamond cubic lattice (≈14%), which may have effects on the band structure of the material in addition to the influence of short-range atomic order. Comparison among the nanowire samples allows for calculation of the topological rigidity parameter, a ∗∗ , for the first-neighbor bond lengths. Furthermore, these exhibit chemically distinct values for Ge-Ge, Ge-Sn, and Sn-Sn, and they are consistent with the value a ∗∗ = 0.75 ± 0.07 confirming the general applicability of the model to alloys with both large amounts of natural misfit strain and the potential for short-range order.

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Materials Data on Sc(MnSn)6 by Materials Project

ScMn6Sn6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sc is bonded to eight Sn atoms to form distorted edge-sharing ScSn8 hexagonal bipyramids. There are two shorter (2.93 Å) and six longer (3.12 Å) Sc–Sn bond lengths. Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.72–2.80 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to one Sc and six equivalent Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Mn atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Sc and six equivalent Mn atoms.

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Materials Data on Eu(ZnSn)2 by Materials Project

EuZn2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu is bonded in a 8-coordinate geometry to eight Zn and eight Sn atoms. There are four shorter (3.54 Å) and four longer (3.61 Å) Eu–Zn bond lengths. There are four shorter (3.51 Å) and four longer (3.72 Å) Eu–Sn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Eu and four equivalent Sn atoms to form distorted ZnEu4Sn4 tetrahedra that share corners with twelve equivalent SnEu4Zn4 tetrahedra, edges with two equivalent SnEu4Zn4 tetrahedra, edges with four equivalent ZnEu4Sn4 tetrahedra, and faces with four equivalent ZnEu4Sn4 tetrahedra. All Zn–Sn bond lengths are 2.76 Å. In the second Zn site, Zn is bonded in a 9-coordinate geometry to four equivalent Eu and five Sn atoms. There are one shorter (2.60 Å) and four longer (2.80 Å) Zn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Eu and four equivalent Zn atoms to form distorted SnEu4Zn4 tetrahedra that share corners with twelve equivalent ZnEu4Sn4 tetrahedra, edges with two equivalent ZnEu4Sn4 tetrahedra, edges with four equivalent SnEu4Zn4 tetrahedra, and faces with four equivalent SnEu4Zn4 tetrahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Eu and five Zn atoms.

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Materials Data on ThCu5Sn by Materials Project

ThCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Th is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Th–Cu bond distances ranging from 2.88–3.34 Å. There are a spread of Th–Sn bond distances ranging from 3.31–3.42 Å. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuTh3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.51–2.55 Å. There are one shorter (2.78 Å) and one longer (2.80 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 11-coordinate geometry to three equivalent Th, five Cu, and three equivalent Sn atoms. There are two shorter (2.59 Å) and one longer (3.07 Å) Cu–Cu bond lengths. There are one shorter (2.65 Å) and two longer (3.08 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded to three equivalent Th, seven Cu, and two equivalent Sn atoms to form a mixture of corner, edge, and face-sharing CuTh3Cu7Sn2 cuboctahedra. The Cu–Cu bond length is 2.54 Å. Both Cu–Sn bond lengths are 2.83 Å. In the fourth Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Th, eight Cu, and one Sn atom. Both Cu–Cu bond lengths are 2.91 Å. The Cu–Sn bond length is 2.86 Å. Sn is bonded in a 1-coordinate geometry to four equivalent Th and ten Cu atoms.

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Materials Data on Ba(ZnSn)2 by Materials Project

BaZn2Sn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ba is bonded in a 12-coordinate geometry to eight Zn and eight Sn atoms. There are four shorter (3.66 Å) and four longer (3.68 Å) Ba–Zn bond lengths. There are four shorter (3.65 Å) and four longer (3.81 Å) Ba–Sn bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 9-coordinate geometry to four equivalent Ba and five Sn atoms. There are one shorter (2.71 Å) and four longer (2.86 Å) Zn–Sn bond lengths. In the second Zn site, Zn is bonded in a 4-coordinate geometry to four equivalent Ba and four equivalent Sn atoms. All Zn–Sn bond lengths are 2.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ba and five Zn atoms. In the second Sn site, Sn is bonded to four equivalent Ba and four equivalent Zn atoms to form a mixture of distorted edge and face-sharing SnBa4Zn4 tetrahedra.

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Materials Data on Sn3F8 by Materials Project

Sn3F8 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Sn3F8 sheet oriented in the (-1, 0, 2) direction. there are two inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Sn–F bond distances ranging from 2.15–2.71 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sn–F bond distances ranging from 1.99–2.03 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Sn+2.67+ atoms. In the second F1- site, F1- is bonded in a single-bond geometry to two Sn+2.67+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to two Sn+2.67+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two Sn+2.67+ atoms.

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Materials Data on K3Sn4Au by Materials Project

K3AuSn4 crystallizes in the orthorhombic Pmmn 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 two equivalent Au and four equivalent Sn atoms. Both K–Au bond lengths are 3.58 Å. There are two shorter (3.71 Å) and two longer (3.92 Å) K–Sn bond lengths. In the second K site, K is bonded in a 1-coordinate geometry to one Au and eight Sn atoms. The K–Au bond length is 3.39 Å. There are a spread of K–Sn bond distances ranging from 3.71–3.97 Å. Au is bonded in a 8-coordinate geometry to four K and four Sn atoms. There are two shorter (2.84 Å) and two longer (2.85 Å) Au–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to four equivalent K and one Au atom. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six K and one Au atom.

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Materials Data on Nd(NiSn)2 by Materials Project

Nd(NiSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to eight Ni and eight Sn atoms. There are four shorter (3.31 Å) and four longer (3.43 Å) Nd–Ni bond lengths. There are four shorter (3.37 Å) and four longer (3.44 Å) Nd–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to four equivalent Nd and five Sn atoms. There are one shorter (2.51 Å) and four longer (2.58 Å) Ni–Sn bond lengths. In the second Ni site, Ni is bonded in a 8-coordinate geometry to four equivalent Nd and four equivalent Sn atoms. All Ni–Sn bond lengths are 2.57 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Nd and five Ni atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Nd and four equivalent Ni atoms.

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Materials Data on Sn7Ir5 by Materials Project

Ir5Sn7 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.72–2.88 Å. In the second Ir site, Ir is bonded in a square pyramidal geometry to five Sn atoms. All Ir–Sn bond lengths are 2.63 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to five Ir atoms. In the second Sn site, Sn is bonded to four equivalent Ir atoms to form distorted edge-sharing SnIr4 tetrahedra. In the third Sn site, Sn is bonded in a 5-coordinate geometry to five Ir atoms.

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Materials Data on Ce(SnIr)2 by Materials Project

Ce(IrSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to eight Ir and eight Sn atoms. There are four shorter (3.40 Å) and four longer (3.50 Å) Ce–Ir bond lengths. There are four shorter (3.38 Å) and four longer (3.56 Å) Ce–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are one shorter (2.59 Å) and four longer (2.66 Å) Ir–Sn bond lengths. In the second Ir site, Ir is bonded to four equivalent Ce and four equivalent Sn atoms to form distorted IrCe4Sn4 tetrahedra that share corners with twelve equivalent SnCe4Ir4 tetrahedra, edges with two equivalent SnCe4Ir4 tetrahedra, edges with four equivalent IrCe4Sn4 tetrahedra, and faces with four equivalent IrCe4Sn4 tetrahedra. All Ir–Sn bond lengths are 2.64 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Ce and five Ir atoms. In the second Sn site, Sn is bonded to four equivalent Ce and four equivalent Ir atoms to form distorted SnCe4Ir4 tetrahedra that share corners with twelve equivalent IrCe4Sn4 tetrahedra, edges with two equivalent IrCe4Sn4 tetrahedra, edges with four equivalent SnCe4Ir4 tetrahedra, and faces with four equivalent SnCe4Ir4 tetrahedra.

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Materials Data on UFe5Sn by Materials Project

UFe5Sn is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. U is bonded in a 2-coordinate geometry to fifteen Fe and four equivalent Sn atoms. There are a spread of U–Fe bond distances ranging from 2.61–3.32 Å. There are a spread of U–Sn bond distances ranging from 3.25–3.32 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 11-coordinate geometry to three equivalent U, five Fe, and three equivalent Sn atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.76 Å. There are one shorter (2.61 Å) and two longer (2.86 Å) Fe–Sn bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to three equivalent U, six Fe, and one Sn atom. There are a spread of Fe–Fe bond distances ranging from 2.43–2.51 Å. The Fe–Sn bond length is 2.74 Å. In the third Fe site, Fe is bonded to three equivalent U, seven Fe, and two equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing FeU3Fe7Sn2 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.46 Å. There are one shorter (2.71 Å) and one longer (2.73 Å) Fe–Sn bond lengths. In the fourth Fe site, Fe is bonded to three equivalent U, seven Fe, and two equivalent Sn atoms to form a mixture of distorted face, edge, and corner-sharing FeU3Fe7Sn2 cuboctahedra. Both Fe–Sn bond lengths are 2.66 Å. Sn is bonded in a 1-coordinate geometry to four equivalent U and ten Fe atoms.

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Materials Data on Sn4(PO4)3 by Materials Project

Sn4(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are two inequivalent Sn+2.25+ sites. In the first Sn+2.25+ site, Sn+2.25+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.08–2.11 Å. In the second Sn+2.25+ site, Sn+2.25+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.15 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.25+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Sn+2.25+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.25+ and one P5+ atom.

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Materials Data on Lu6Ni2Sn by Materials Project

Lu6Ni2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 4-coordinate geometry to three Ni and one Sn atom. There are one shorter (2.66 Å) and two longer (2.84 Å) Lu–Ni bond lengths. The Lu–Sn bond length is 3.30 Å. In the second Lu site, Lu is bonded in a 5-coordinate geometry to three Ni and two Sn atoms. There are two shorter (2.85 Å) and one longer (3.09 Å) Lu–Ni bond lengths. There are one shorter (3.17 Å) and one longer (3.54 Å) Lu–Sn bond lengths. In the third Lu site, Lu is bonded in a distorted rectangular see-saw-like geometry to two Ni and two Sn atoms. There are one shorter (2.69 Å) and one longer (3.10 Å) Lu–Ni bond lengths. There are one shorter (3.04 Å) and one longer (3.28 Å) Lu–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to eight Lu atoms. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Lu and one Ni atom. The Ni–Ni bond length is 2.48 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Lu atoms. In the second Sn site, Sn is bonded in a cuboctahedral geometry to twelve Lu atoms.

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Materials Data on Er6Ni2Sn by Materials Project

Er6Ni2Sn crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 4-coordinate geometry to three Ni and one Sn atom. There are one shorter (2.69 Å) and two longer (2.87 Å) Er–Ni bond lengths. The Er–Sn bond length is 3.35 Å. In the second Er site, Er is bonded in a 4-coordinate geometry to two Ni and two Sn atoms. There are one shorter (2.73 Å) and one longer (3.18 Å) Er–Ni bond lengths. There are one shorter (3.06 Å) and one longer (3.33 Å) Er–Sn bond lengths. In the third Er site, Er is bonded in a 5-coordinate geometry to three Ni and two Sn atoms. There are two shorter (2.88 Å) and one longer (3.13 Å) Er–Ni bond lengths. There are one shorter (3.21 Å) and one longer (3.60 Å) Er–Sn bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to eight Er and one Ni atom. The Ni–Ni bond length is 2.49 Å. In the second Ni site, Ni is bonded in a 2-coordinate geometry to eight Er atoms. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a cuboctahedral geometry to twelve Er atoms. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight Er atoms.

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