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DOE OSTI2020

Materials Data on CuSn(O2F3)2 by Materials Project

CuSn(O2F3)2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two CuSn(O2F3)2 ribbons oriented in the (1, 0, 1) direction. Cu is bonded to four O and two equivalent F atoms to form CuO4F2 octahedra that share corners with two equivalent SnF6 octahedra. The corner-sharing octahedral tilt angles are 23°. There is two shorter (1.79 Å) and two longer (1.80 Å) Cu–O bond length. Both Cu–F bond lengths are 2.30 Å. Sn is bonded to six F atoms to form SnF6 octahedra that share corners with two equivalent CuO4F2 octahedra. The corner-sharing octahedral tilt angles are 23°. There are a spread of Sn–F bond distances ranging from 1.98–2.04 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cu atom. In the second O site, O is bonded in a single-bond geometry to one Cu atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Sn atom. In the second F site, F is bonded in a single-bond geometry to one Sn atom. In the third F site, F is bonded in a bent 150 degrees geometry to one Cu and one Sn atom.

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DOE OSTI2020

Materials Data on Ce2(CuSn)3 by Materials Project

Ce2(CuSn)3 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one Ce2(CuSn)3 ribbon oriented in the (0, 0, 1) direction. Ce is bonded in a linear geometry to one Cu and one Sn atom. The Ce–Cu bond length is 2.62 Å. The Ce–Sn bond length is 2.93 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a linear geometry to one Ce and one Sn atom. The Cu–Sn bond length is 2.47 Å. In the second Cu site, Cu is bonded in a linear geometry to two equivalent Sn atoms. Both Cu–Sn bond lengths are 2.47 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a linear geometry to one Ce and one Cu atom. In the second Sn site, Sn is bonded in a linear geometry to two equivalent Cu atoms.

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Materials Data on CuSn by Materials Project

CuSn crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cu is bonded in a body-centered cubic geometry to two equivalent Cu and six equivalent Sn atoms. Both Cu–Cu bond lengths are 2.55 Å. All Cu–Sn bond lengths are 2.73 Å. Sn is bonded in a 6-coordinate geometry to six equivalent Cu atoms.

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Materials Data on Tb3(CuSn)4 by Materials Project

Tb3(CuSn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.17 Å) and two longer (3.20 Å) Tb–Cu bond lengths. There are two shorter (3.17 Å) and four longer (3.28 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded to six Sn atoms to form distorted edge-sharing TbSn6 octahedra. There are four shorter (3.05 Å) and two longer (3.19 Å) Tb–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Tb, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.63–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Tb, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.83 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three Tb and six equivalent Cu atoms.

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Materials Data on CuSn(PO4)2 by Materials Project

CuSn(PO4)2 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Cu2+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–2.61 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four PO4 tetrahedra and an edgeedge with one PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.17 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 octahedra and an edgeedge with one SnO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+, one Sn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Cu2+, one Sn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one P5+ atom.

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Materials Data on Pr3(CuSn)4 by Materials Project

Pr3(CuSn)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded to six Sn atoms to form distorted edge-sharing PrSn6 octahedra. There are four shorter (3.13 Å) and two longer (3.28 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.26 Å) and two longer (3.28 Å) Pr–Cu bond lengths. There are two shorter (3.24 Å) and four longer (3.37 Å) Pr–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Pr, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.58 Å. There are a spread of Cu–Sn bond distances ranging from 2.67–2.84 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Pr, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.83 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three Pr and six equivalent Cu atoms.

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Materials Data on Th(CuSn)2 by Materials Project

Th(CuSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Th is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.37 Å) and four longer (3.43 Å) Th–Cu bond lengths. There are four shorter (3.37 Å) and four longer (3.55 Å) Th–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Th and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.61 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Th and five Sn atoms. There are one shorter (2.50 Å) and four longer (2.65 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Th and five Cu atoms. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Th and four equivalent Cu atoms.

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Materials Data on LaGd(CuSn)4 by Materials Project

GdLa(CuSn)4 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Gd is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.36 Å) and four longer (3.46 Å) Gd–Cu bond lengths. There are four shorter (3.38 Å) and four longer (3.57 Å) Gd–Sn bond lengths. La is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.40 Å) and four longer (3.45 Å) La–Cu bond lengths. There are four shorter (3.39 Å) and four longer (3.59 Å) La–Sn bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent La and five Sn atoms. There are one shorter (2.55 Å) and four longer (2.67 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Gd and five Sn atoms. There are one shorter (2.52 Å) and four longer (2.65 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to two equivalent Gd, two equivalent La, and four Sn atoms. All Cu–Sn bond lengths are 2.62 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent La and five Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Gd and five Cu atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Gd, two equivalent La, and four Cu atoms.

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DOE OSTI2020

Materials Data on Sm(CuSn)2 by Materials Project

Sm(CuSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sm is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.36 Å) and four longer (3.43 Å) Sm–Cu bond lengths. There are four shorter (3.36 Å) and four longer (3.55 Å) Sm–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Sm and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.60 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Sm and five Sn atoms. There are one shorter (2.51 Å) and four longer (2.64 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Sm and four equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Sm and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu3(CuSn)4 by Materials Project

Lu3(CuSn)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 11-coordinate geometry to six Cu and seven Sn atoms. There are a spread of Lu–Cu bond distances ranging from 3.02–3.33 Å. There are a spread of Lu–Sn bond distances ranging from 3.15–3.46 Å. In the second Lu site, Lu is bonded in a 6-coordinate geometry to four equivalent Cu and six Sn atoms. All Lu–Cu bond lengths are 3.40 Å. There are four shorter (3.01 Å) and two longer (3.15 Å) Lu–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to three equivalent Lu, three Cu, and four Sn atoms. There are one shorter (2.65 Å) and two longer (2.96 Å) Cu–Cu bond lengths. There are a spread of Cu–Sn bond distances ranging from 2.63–2.70 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Lu, one Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.60–2.72 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Lu and six Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Lu, two Cu, and one Sn atom. The Sn–Sn bond length is 2.83 Å.

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DOE OSTI2020

Materials Data on Y(CuSn)2 by Materials Project

Y(CuSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Y is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.36 Å) and four longer (3.37 Å) Y–Cu bond lengths. There are four shorter (3.30 Å) and four longer (3.57 Å) Y–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Y and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.60 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Y and five Sn atoms. There are one shorter (2.48 Å) and four longer (2.65 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Y and four equivalent Cu atoms to form a mixture of distorted face and edge-sharing SnY4Cu4 tetrahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Y and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu(CuSn)2 by Materials Project

Lu(CuSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. All Lu–Cu bond lengths are 3.34 Å. There are four shorter (3.24 Å) and four longer (3.64 Å) Lu–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Lu, four equivalent Cu, and four equivalent Sn atoms. All Cu–Cu bond lengths are 3.04 Å. All Cu–Sn bond lengths are 2.60 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Lu and five Sn atoms. There are one shorter (2.47 Å) and four longer (2.66 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Lu and four equivalent Cu atoms to form a mixture of distorted edge and face-sharing SnLu4Cu4 tetrahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Lu and five Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3(CuSn)4 by Materials Project

Dy3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to six Sn atoms to form distorted edge-sharing DySn6 octahedra. There are four shorter (3.04 Å) and two longer (3.18 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.17 Å) and two longer (3.20 Å) Dy–Cu bond lengths. There are two shorter (3.17 Å) and four longer (3.27 Å) Dy–Sn bond lengths. Cu is bonded in a 8-coordinate geometry to three equivalent Dy, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.62–2.74 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Dy and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Dy, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(CuSn)4 by Materials Project

Ce3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.24 Å) and two longer (3.25 Å) Ce–Cu bond lengths. There are two shorter (3.23 Å) and four longer (3.36 Å) Ce–Sn bond lengths. In the second Ce site, Ce is bonded to six Sn atoms to form distorted edge-sharing CeSn6 octahedra. There are four shorter (3.11 Å) and two longer (3.24 Å) Ce–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Ce, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.56 Å. There are a spread of Cu–Sn bond distances ranging from 2.63–2.81 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to three Ce and six equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ce, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å.

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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.

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Materials Data on Tm3(CuSn)4 by Materials Project

Tm3Cu4Sn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded in a 12-coordinate geometry to six Cu and six Sn atoms. There are a spread of Tm–Cu bond distances ranging from 2.97–3.13 Å. There are four shorter (3.16 Å) and two longer (3.17 Å) Tm–Sn bond lengths. In the second Tm site, Tm is bonded in a 6-coordinate geometry to four Cu and six Sn atoms. There are two shorter (3.21 Å) and two longer (3.25 Å) Tm–Cu bond lengths. There are two shorter (2.85 Å) and four longer (3.13 Å) Tm–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Tm, two equivalent Cu, and four Sn atoms. Both Cu–Cu bond lengths are 2.62 Å. There are a spread of Cu–Sn bond distances ranging from 2.67–2.88 Å. In the second Cu site, Cu is bonded in a 10-coordinate geometry to four Tm, two equivalent Cu, and four Sn atoms. Both Cu–Cu bond lengths are 2.67 Å. There are a spread of Cu–Sn bond distances ranging from 2.69–2.89 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted q6 geometry to four Tm and six Cu atoms. In the second Sn site, Sn is bonded in a 8-coordinate geometry to five Tm, two Cu, and one Sn atom. The Sn–Sn bond length is 2.73 Å.

36 MATERIALS SCIENCE↗
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Materials Data on La(CuSn)2 by Materials Project

Cu2LaSn2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. La is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.40 Å) and four longer (3.48 Å) La–Cu bond lengths. There are four shorter (3.43 Å) and four longer (3.57 Å) La–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent La and five Sn atoms. There are one shorter (2.55 Å) and four longer (2.67 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.63 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent La and four equivalent Cu atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent La and five Cu atoms.

36 MATERIALS SCIENCE↗
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Materials Data on Nd3(CuSn)4 by Materials Project

Nd3Cu4Sn4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to six Sn atoms to form distorted edge-sharing NdSn6 octahedra. There are four shorter (3.11 Å) and two longer (3.26 Å) Nd–Sn bond lengths. In the second Nd site, Nd is bonded in a 12-coordinate geometry to six equivalent Cu and six Sn atoms. There are four shorter (3.23 Å) and two longer (3.27 Å) Nd–Cu bond lengths. There are two shorter (3.23 Å) and four longer (3.36 Å) Nd–Sn bond lengths. Cu is bonded in a 10-coordinate geometry to three equivalent Nd, one Cu, and four Sn atoms. The Cu–Cu bond length is 2.58 Å. There are a spread of Cu–Sn bond distances ranging from 2.66–2.83 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Nd, two equivalent Cu, and one Sn atom. The Sn–Sn bond length is 2.82 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to three Nd and six equivalent Cu atoms.

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