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DOE OSTI2020

Materials Data on Zr2Ni2Sn by Materials Project

Zr2Ni2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are four shorter (2.68 Å) and two longer (2.74 Å) Zr–Ni bond lengths. All Zr–Sn bond lengths are 3.12 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.66 Å) and four longer (2.80 Å) Zr–Ni bond lengths. All Zr–Sn bond lengths are 3.19 Å. Ni is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. Both Ni–Sn bond lengths are 2.82 Å. Sn is bonded to eight Zr and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing SnZr8Ni4 cuboctahedra.

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Materials Data on Hf2Ni2Sn by Materials Project

Hf2Ni2Sn crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are four shorter (2.65 Å) and two longer (2.73 Å) Hf–Ni bond lengths. All Hf–Sn bond lengths are 3.10 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to six equivalent Ni and four equivalent Sn atoms. There are two shorter (2.65 Å) and four longer (2.76 Å) Hf–Ni bond lengths. All Hf–Sn bond lengths are 3.17 Å. Ni is bonded in a 6-coordinate geometry to six Hf and two equivalent Sn atoms. Both Ni–Sn bond lengths are 2.80 Å. Sn is bonded to eight Hf and four equivalent Ni atoms to form a mixture of distorted face and corner-sharing SnHf8Ni4 cuboctahedra.

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Materials Data on SmZnSn by Materials Project

SmZnSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded to six equivalent Sn atoms to form edge-sharing SmSn6 octahedra. All Sm–Sn bond lengths are 3.23 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Sn atoms. All Sm–Zn bond lengths are 3.02 Å. All Sm–Sn bond lengths are 3.43 Å. Zn is bonded in a 6-coordinate geometry to three equivalent Sm and three equivalent Sn atoms. All Zn–Sn bond lengths are 2.72 Å. Sn is bonded in a 6-coordinate geometry to six Sm and three equivalent Zn atoms.

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DOE OSTI2020

Materials Data on NdSnRh by Materials Project

NdRhSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Rh and six equivalent Sn atoms. There are four shorter (3.08 Å) and one longer (3.10 Å) Nd–Rh bond lengths. There are two shorter (3.28 Å) and four longer (3.42 Å) Nd–Sn bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent Sn atoms. All Rh–Sn bond lengths are 2.81 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Sn atoms. All Rh–Sn bond lengths are 2.87 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Nd and four Rh atoms.

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Materials Data on Sr11Ga4Sn3 by Materials Project

Sr11Ga4Sn3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent Ga and three equivalent Sn atoms. All Sr–Ga bond lengths are 3.41 Å. All Sr–Sn bond lengths are 3.53 Å. In the second Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr, two equivalent Ga, and two equivalent Sn atoms. The Sr–Sr bond length is 4.10 Å. Both Sr–Ga bond lengths are 3.42 Å. Both Sr–Sn bond lengths are 3.52 Å. In the third Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. In the fourth Sr site, Sr is bonded in an octahedral geometry to six equivalent Sn atoms. All Sr–Sn bond lengths are 3.75 Å. Ga is bonded in a 9-coordinate geometry to six Sr and three equivalent Ga atoms. All Ga–Ga bond lengths are 2.76 Å. Sn is bonded in a 9-coordinate geometry to nine Sr atoms.

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Materials Data on TaSn2 by Materials Project

TaSn2 is Khatyrkite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Ta is bonded in a 10-coordinate geometry to two equivalent Ta and eight Sn atoms. Both Ta–Ta bond lengths are 2.86 Å. There are a spread of Ta–Sn bond distances ranging from 2.89–2.99 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ta atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Ta atoms.

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Materials Data on Ba5Ga5Sn by Materials Project

Ba5Ga5Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 4-coordinate geometry to nine Ga and one Sn atom. There are three shorter (3.51 Å) and six longer (3.57 Å) Ba–Ga bond lengths. The Ba–Sn bond length is 3.64 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to six Ga and three equivalent Sn atoms. There are three shorter (3.65 Å) and three longer (3.76 Å) Ba–Ga bond lengths. All Ba–Sn bond lengths are 4.15 Å. In the third Ba site, Ba is bonded to two equivalent Ga and three equivalent Sn atoms to form corner-sharing BaGa2Sn3 trigonal bipyramids. Both Ba–Ga bond lengths are 3.59 Å. All Ba–Sn bond lengths are 3.51 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted q6 geometry to six Ba and four Ga atoms. There are two shorter (2.71 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 10-coordinate geometry to seven Ba and three equivalent Ga atoms. Sn is bonded to eleven Ba atoms to form distorted face-sharing SnBa11 trigonal bipyramids.

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Materials Data on Ba5Al5Sn by Materials Project

Ba5Al5Sn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a 9-coordinate geometry to seven Ba, six Al, and three equivalent Sn atoms. There are a spread of Ba–Ba bond distances ranging from 3.81–4.46 Å. There are three shorter (3.74 Å) and three longer (3.78 Å) Ba–Al bond lengths. All Ba–Sn bond lengths are 4.17 Å. In the second Ba site, Ba is bonded in a 4-coordinate geometry to three equivalent Ba, nine Al, and one Sn atom. There are three shorter (3.52 Å) and six longer (3.61 Å) Ba–Al bond lengths. The Ba–Sn bond length is 3.67 Å. In the third Ba site, Ba is bonded to six equivalent Ba, two equivalent Al, and three equivalent Sn atoms to form BaBa6Al2Sn3 trigonal bipyramids that share edges with three equivalent SnBa11 trigonal bipyramids, faces with three equivalent SnBa11 trigonal bipyramids, and faces with six equivalent BaBa6Al2Sn3 trigonal bipyramids. Both Ba–Al bond lengths are 3.61 Å. All Ba–Sn bond lengths are 3.52 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to six Ba and four Al atoms. There are two shorter (2.74 Å) and two longer (2.84 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 10-coordinate geometry to seven Ba and three equivalent Al atoms. Sn is bonded to eleven Ba atoms to form distorted SnBa11 trigonal bipyramids that share edges with three equivalent BaBa6Al2Sn3 trigonal bipyramids, faces with three equivalent BaBa6Al2Sn3 trigonal bipyramids, and faces with six equivalent SnBa11 trigonal bipyramids.

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Materials Data on Sr11Al4Sn3 by Materials Project

Sr11Al4Sn3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to three equivalent Al and three equivalent Sn atoms. All Sr–Al bond lengths are 3.47 Å. All Sr–Sn bond lengths are 3.54 Å. In the second Sr site, Sr is bonded in a distorted square co-planar geometry to one Sr, two equivalent Al, and two equivalent Sn atoms. The Sr–Sr bond length is 4.13 Å. Both Sr–Al bond lengths are 3.46 Å. Both Sr–Sn bond lengths are 3.54 Å. In the third Sr site, Sr is bonded in a cuboctahedral geometry to twelve equivalent Sr atoms. In the fourth Sr site, Sr is bonded in a distorted octahedral geometry to six equivalent Sn atoms. All Sr–Sn bond lengths are 3.79 Å. Al is bonded in a 9-coordinate geometry to six Sr and three equivalent Al atoms. All Al–Al bond lengths are 2.73 Å. Sn is bonded in a 9-coordinate geometry to nine Sr atoms.

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Materials Data on ZrSnIr by Materials Project

IrZrSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are a spread of Zr–Ir bond distances ranging from 2.87–3.03 Å. There are a spread of Zr–Sn bond distances ranging from 3.09–3.26 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.73 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.75 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Zr and four Ir atoms.

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Materials Data on CrSn2 by Materials Project

CrSn2 is Khatyrkite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Cr is bonded in a 10-coordinate geometry to two equivalent Cr and eight Sn atoms. Both Cr–Cr bond lengths are 2.70 Å. There are a spread of Cr–Sn bond distances ranging from 2.77–2.84 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Cr atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Cr atoms.

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Materials Data on K2Sn5Cl12 by Materials Project

K2Sn5Cl12 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to six Cl1- atoms to form distorted KCl6 pentagonal pyramids that share corners with two equivalent SnCl4 trigonal pyramids. There are a spread of K–Cl bond distances ranging from 3.04–3.40 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.16–3.67 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.12–3.72 Å. In the fourth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.11–3.64 Å. There are seven inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to four Cl1- atoms to form SnCl4 trigonal pyramids that share corners with two equivalent KCl6 pentagonal pyramids. There are a spread of Sn–Cl bond distances ranging from 2.47–2.89 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal pyramidal geometry to four Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.48–2.98 Å. In the third Sn2+ site, Sn2+ is bonded to four Cl1- atoms to form corner-sharing SnCl4 trigonal pyramids. There are a spread of Sn–Cl bond distances ranging from 2.56–2.88 Å. In the fourth Sn2+ site, Sn2+ is bonded to four Cl1- atoms to form corner-sharing SnCl4 trigonal pyramids. There are two shorter (2.54 Å) and two longer (2.95 Å) Sn–Cl bond lengths. In the fifth Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.50–3.20 Å. In the sixth Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.47–3.14 Å. In the seventh Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three Cl1- atoms. There are a spread of Sn–Cl bond distances ranging from 2.50–2.80 Å. There are eighteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Sn2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two Sn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and one Sn2+ atom. In the fourth Cl1- site, Cl1- is bonded in a trigonal non-coplanar geometry to one K1+ and two Sn2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to three Sn2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted tetrahedral geometry to two K1+ and two equivalent Sn2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one K1+ and one Sn2+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two K1+ and one Sn2+ atom. In the ninth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn2+ atom. In the tenth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Sn2+ atoms. In the eleventh Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Sn2+ atoms. In the twelfth Cl1- site, Cl1- is bonded in a distorted T-shaped geometry to one K1+ and two equivalent Sn2+ atoms. In the thirteenth Cl1- site, Cl1- is bonded in a bent 150 degrees geometry to one K1+ and one Sn2+ atom. In the fourteenth Cl1- site, Cl1- is bonded in a 4-coordinate geometry to two K1+ and two equivalent Sn2+ atoms. In the fifteenth Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Sn2+ atoms. In the sixteenth Cl1- site, Cl1- is bonded in a single-bond geometry to one Sn2+ atom. In the seventeenth Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one K1+ and one Sn2+ atom. In the eighteenth Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to one K1+ and one Sn2+ atom.

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Materials Data on Sr3(AlSn)2 by Materials Project

Sr3(AlSn)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Sn atoms. Both Sr–Al bond lengths are 3.45 Å. There are four shorter (3.46 Å) and one longer (3.53 Å) Sr–Sn bond lengths. In the second Sr site, Sr is bonded to eight equivalent Al and four equivalent Sn atoms to form a mixture of edge and face-sharing SrAl8Sn4 cuboctahedra. All Sr–Al bond lengths are 3.59 Å. All Sr–Sn bond lengths are 3.78 Å. Al is bonded in a 2-coordinate geometry to six Sr, one Al, and two equivalent Sn atoms. The Al–Al bond length is 2.54 Å. Both Al–Sn bond lengths are 2.75 Å. Sn is bonded in a 9-coordinate geometry to seven Sr and two equivalent Al atoms.

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Materials Data on Ba3(AlSn)2 by Materials Project

Ba3(AlSn)2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded to eight equivalent Al and four equivalent Sn atoms to form a mixture of face and edge-sharing BaAl8Sn4 cuboctahedra. All Ba–Al bond lengths are 3.74 Å. All Ba–Sn bond lengths are 3.87 Å. In the second Ba site, Ba is bonded in a 7-coordinate geometry to two equivalent Al and five equivalent Sn atoms. Both Ba–Al bond lengths are 3.64 Å. There are four shorter (3.64 Å) and one longer (3.80 Å) Ba–Sn bond lengths. Al is bonded in a 2-coordinate geometry to six Ba, one Al, and two equivalent Sn atoms. The Al–Al bond length is 2.56 Å. Both Al–Sn bond lengths are 2.79 Å. Sn is bonded in a 2-coordinate geometry to seven Ba and two equivalent Al atoms.

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Materials Data on SnCl8O25 by Materials Project

(Sn(O4Cl)6)2(ClO)2Cl2 is zeta silver zinc structured and crystallizes in the trigonal P3 space group. The structure is zero-dimensional and consists of three hydrochloric acid molecules, three hypochlorous acid molecules, and three Sn(O4Cl)6 clusters. In each Sn(O4Cl)6 cluster, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six ClO4 tetrahedra. There are three shorter (2.10 Å) and three longer (2.12 Å) Sn–O bond lengths. There are eight inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the third O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.56 Å. In the fourth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the fifth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.44 Å. In the sixth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Sn and one Cl atom. The O–Cl bond length is 1.60 Å. In the eighth O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.43 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 48°. In the second Cl site, Cl is bonded to four O atoms to form ClO4 tetrahedra that share a cornercorner with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 50°.

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Materials Data on Li2Sn5 by Materials Project

Li2Sn5 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Li is bonded in a 12-coordinate geometry to ten Sn atoms. There are a spread of Li–Sn bond distances ranging from 3.01–3.22 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Li atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four equivalent Li atoms.

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Materials Data on SrGaSn by Materials Project

SrGaSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to six equivalent Sn atoms to form SrSn6 octahedra that share corners with six equivalent GaSr3Sn3 octahedra, edges with six equivalent SrSn6 octahedra, and edges with six equivalent GaSr3Sn3 octahedra. The corner-sharing octahedral tilt angles are 21°. All Sr–Sn bond lengths are 3.45 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to six equivalent Ga and six equivalent Sn atoms. All Sr–Ga bond lengths are 3.15 Å. All Sr–Sn bond lengths are 3.67 Å. Ga is bonded to three equivalent Sr and three equivalent Sn atoms to form distorted GaSr3Sn3 octahedra that share corners with three equivalent SrSn6 octahedra, corners with six equivalent GaSr3Sn3 octahedra, edges with three equivalent SrSn6 octahedra, edges with six equivalent GaSr3Sn3 octahedra, and a faceface with one GaSr3Sn3 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. All Ga–Sn bond lengths are 2.81 Å. Sn is bonded in a 6-coordinate geometry to six Sr and three equivalent Ga atoms.

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Materials Data on Re3Sn by Materials Project

Re3Sn is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Re sites. In the first Re site, Re is bonded to eight Re and four equivalent Sn atoms to form ReRe8Sn4 cuboctahedra that share corners with four equivalent SnRe12 cuboctahedra, corners with fourteen ReRe8Sn4 cuboctahedra, edges with six equivalent SnRe12 cuboctahedra, edges with twelve ReRe8Sn4 cuboctahedra, faces with four equivalent SnRe12 cuboctahedra, and faces with sixteen ReRe8Sn4 cuboctahedra. There are a spread of Re–Re bond distances ranging from 2.81–2.90 Å. There are two shorter (2.84 Å) and two longer (2.86 Å) Re–Sn bond lengths. In the second Re site, Re is bonded to eight Re and four equivalent Sn atoms to form ReRe8Sn4 cuboctahedra that share corners with four equivalent SnRe12 cuboctahedra, corners with fourteen ReRe8Sn4 cuboctahedra, edges with six equivalent SnRe12 cuboctahedra, edges with twelve ReRe8Sn4 cuboctahedra, faces with four equivalent SnRe12 cuboctahedra, and faces with sixteen ReRe8Sn4 cuboctahedra. Both Re–Re bond lengths are 2.81 Å. There are two shorter (2.84 Å) and two longer (2.86 Å) Re–Sn bond lengths. In the third Re site, Re is bonded to eight Re and four equivalent Sn atoms to form ReRe8Sn4 cuboctahedra that share corners with four equivalent SnRe12 cuboctahedra, corners with fourteen ReRe8Sn4 cuboctahedra, edges with six equivalent SnRe12 cuboctahedra, edges with twelve ReRe8Sn4 cuboctahedra, faces with four equivalent SnRe12 cuboctahedra, and faces with sixteen ReRe8Sn4 cuboctahedra. There are one shorter (2.82 Å) and one longer (2.90 Å) Re–Re bond lengths. There are two shorter (2.84 Å) and two longer (2.86 Å) Re–Sn bond lengths. Sn is bonded to twelve Re atoms to form SnRe12 cuboctahedra that share corners with six equivalent SnRe12 cuboctahedra, corners with twelve ReRe8Sn4 cuboctahedra, edges with eighteen ReRe8Sn4 cuboctahedra, faces with eight equivalent SnRe12 cuboctahedra, and faces with twelve ReRe8Sn4 cuboctahedra.

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