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At least 1,063 records · Page 59
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DOE OSTI2020

Materials Data on Mn3Sn2Pd5 by Materials Project

Mn3Pd5Sn2 is Heusler-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.77–2.81 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are six shorter (2.77 Å) and two longer (2.78 Å) Mn–Pd bond lengths. In the third Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are a spread of Mn–Pd bond distances ranging from 2.71–2.81 Å. In the fourth Mn site, Mn is bonded in a body-centered cubic geometry to eight Pd atoms. There are two shorter (2.75 Å) and six longer (2.76 Å) Mn–Pd bond lengths. There are six inequivalent Pd sites. In the first Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four equivalent Sn atoms. All Pd–Sn bond lengths are 2.77 Å. In the second Pd site, Pd is bonded in a body-centered cubic geometry to seven Mn and one Sn atom. The Pd–Sn bond length is 2.80 Å. In the third Pd site, Pd is bonded in a body-centered cubic geometry to five Mn and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.78 Å. In the fourth Pd site, Pd is bonded in a body-centered cubic geometry to seven Mn and one Sn atom. There are a spread of Pd–Mn bond distances ranging from 2.71–2.77 Å. The Pd–Sn bond length is 2.80 Å. In the fifth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. All Pd–Sn bond lengths are 2.78 Å. In the sixth Pd site, Pd is bonded in a body-centered cubic geometry to four Mn and four Sn atoms. There are three shorter (2.77 Å) and one longer (2.79 Å) Pd–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2(InSn)3 by Materials Project

Th2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Th is bonded to six In and six Sn atoms to form ThIn6Sn6 cuboctahedra that share corners with twelve equivalent ThIn6Sn6 cuboctahedra, edges with twelve InTh4In2Sn6 cuboctahedra, edges with twelve SnTh4In4Sn4 cuboctahedra, faces with six equivalent ThIn6Sn6 cuboctahedra, faces with six InTh4In2Sn6 cuboctahedra, and faces with six SnTh4In4Sn4 cuboctahedra. There are four shorter (3.39 Å) and two longer (3.40 Å) Th–In bond lengths. There are a spread of Th–Sn bond distances ranging from 3.30–3.36 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Th, two equivalent In, and six Sn atoms to form InTh4In2Sn6 cuboctahedra that share corners with twelve equivalent InTh4In2Sn6 cuboctahedra, edges with four equivalent InTh4In4Sn4 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with twelve SnTh4In4Sn4 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six SnTh4In4Sn4 cuboctahedra, and faces with eight InTh4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.32 Å. There are a spread of In–Sn bond distances ranging from 3.34–3.37 Å. In the second In site, In is bonded to four equivalent Th, four equivalent In, and four equivalent Sn atoms to form InTh4In4Sn4 cuboctahedra that share corners with four equivalent InTh4In4Sn4 cuboctahedra, corners with eight equivalent SnTh4In4Sn4 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with eight equivalent InTh4In2Sn6 cuboctahedra, edges with eight equivalent SnTh4In4Sn4 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six SnTh4In4Sn4 cuboctahedra, and faces with eight InTh4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.39 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Th, four equivalent In, and four equivalent Sn atoms to form distorted SnTh4In4Sn4 cuboctahedra that share corners with four equivalent SnTh4In4Sn4 cuboctahedra, corners with eight equivalent InTh4In4Sn4 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with eight equivalent InTh4In2Sn6 cuboctahedra, edges with eight equivalent SnTh4In8 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six InTh4In2Sn6 cuboctahedra, and faces with eight SnTh4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.39 Å. In the second Sn site, Sn is bonded to four equivalent Th and eight In atoms to form SnTh4In8 cuboctahedra that share corners with twelve SnTh4In8 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with eight equivalent InTh4In2Sn6 cuboctahedra, edges with eight equivalent SnTh4In4Sn4 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with six SnTh4In8 cuboctahedra, and faces with eight InTh4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Th, four equivalent In, and four equivalent Sn atoms to form distorted SnTh4In4Sn4 cuboctahedra that share corners with twelve SnTh4In8 cuboctahedra, edges with eight equivalent ThIn6Sn6 cuboctahedra, edges with sixteen InTh4In2Sn6 cuboctahedra, faces with four equivalent ThIn6Sn6 cuboctahedra, faces with four equivalent InTh4In2Sn6 cuboctahedra, and faces with ten SnTh4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(ZnSn2)2 by Materials Project

Li3(ZnSn2)2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Li–Sn bond lengths are 3.02 Å. In the second Li site, Li is bonded in a 10-coordinate geometry to three equivalent Zn and seven Sn atoms. All Li–Zn bond lengths are 2.83 Å. There are a spread of Li–Sn bond distances ranging from 3.04–3.15 Å. Zn is bonded to three equivalent Li and four Sn atoms to form distorted edge-sharing ZnLi3Sn4 hexagonal pyramids. There are three shorter (2.70 Å) and one longer (2.78 Å) Zn–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Li, one Zn, and three equivalent Sn atoms. All Sn–Sn bond lengths are 2.93 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Li, three equivalent Zn, and one Sn atom. The Sn–Sn bond length is 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(InSn)3 by Materials Project

U2(InSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six In and six Sn atoms to form UIn6Sn6 cuboctahedra that share corners with twelve equivalent UIn6Sn6 cuboctahedra, edges with twelve InU4In2Sn6 cuboctahedra, edges with twelve SnU4In4Sn4 cuboctahedra, faces with six equivalent UIn6Sn6 cuboctahedra, faces with six InU4In2Sn6 cuboctahedra, and faces with six SnU4In4Sn4 cuboctahedra. All U–In bond lengths are 3.32 Å. There are a spread of U–Sn bond distances ranging from 3.22–3.29 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent U, two equivalent In, and six Sn atoms to form InU4In2Sn6 cuboctahedra that share corners with twelve equivalent InU4In2Sn6 cuboctahedra, edges with four equivalent InU4In4Sn4 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with twelve SnU4In4Sn4 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six SnU4In4Sn4 cuboctahedra, and faces with eight InU4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.24 Å. There are four shorter (3.27 Å) and two longer (3.30 Å) In–Sn bond lengths. In the second In site, In is bonded to four equivalent U, four equivalent In, and four equivalent Sn atoms to form InU4In4Sn4 cuboctahedra that share corners with four equivalent InU4In4Sn4 cuboctahedra, corners with eight equivalent SnU4In4Sn4 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with eight equivalent InU4In2Sn6 cuboctahedra, edges with eight equivalent SnU4In4Sn4 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six SnU4In4Sn4 cuboctahedra, and faces with eight InU4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.31 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent U, four equivalent In, and four equivalent Sn atoms to form distorted SnU4In4Sn4 cuboctahedra that share corners with four equivalent SnU4In4Sn4 cuboctahedra, corners with eight equivalent InU4In4Sn4 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with eight equivalent InU4In2Sn6 cuboctahedra, edges with eight equivalent SnU4In8 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six InU4In2Sn6 cuboctahedra, and faces with eight SnU4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.31 Å. In the second Sn site, Sn is bonded to four equivalent U and eight In atoms to form SnU4In8 cuboctahedra that share corners with twelve SnU4In8 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with eight equivalent InU4In2Sn6 cuboctahedra, edges with eight equivalent SnU4In4Sn4 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with six SnU4In8 cuboctahedra, and faces with eight InU4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent U, four equivalent In, and four equivalent Sn atoms to form distorted SnU4In4Sn4 cuboctahedra that share corners with twelve SnU4In8 cuboctahedra, edges with eight equivalent UIn6Sn6 cuboctahedra, edges with sixteen InU4In2Sn6 cuboctahedra, faces with four equivalent UIn6Sn6 cuboctahedra, faces with four equivalent InU4In2Sn6 cuboctahedra, and faces with ten SnU4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn6P3NO14 by Materials Project

Sn6P3NO14 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.12–2.19 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.10–2.14 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are one shorter (2.14 Å) and two longer (2.16 Å) Sn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, 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. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. N3- is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of N–O bond distances ranging from 3.04–3.30 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.67+, one P5+, and one N3- atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.67+, one P5+, and one N3- atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.67+, one P5+, and one N3- atom. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Sn+2.67+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Sn+2.67+, one P5+, and one N3- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U2(SnPb)3 by Materials Project

U2(PbSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. U is bonded to six Pb and six Sn atoms to form USn6Pb6 cuboctahedra that share corners with twelve equivalent USn6Pb6 cuboctahedra, edges with twelve PbU4Sn6Pb2 cuboctahedra, edges with twelve SnU4Sn4Pb4 cuboctahedra, faces with six equivalent USn6Pb6 cuboctahedra, faces with six PbU4Sn6Pb2 cuboctahedra, and faces with six SnU4Sn4Pb4 cuboctahedra. There are four shorter (3.32 Å) and two longer (3.37 Å) U–Pb bond lengths. There are a spread of U–Sn bond distances ranging from 3.30–3.36 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded to four equivalent U, two equivalent Pb, and six Sn atoms to form distorted PbU4Sn6Pb2 cuboctahedra that share corners with twelve equivalent PbU4Sn6Pb2 cuboctahedra, edges with four equivalent PbU4Sn4Pb4 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with twelve SnU4Sn4Pb4 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six SnU4Sn4Pb4 cuboctahedra, and faces with eight PbU4Sn6Pb2 cuboctahedra. Both Pb–Pb bond lengths are 3.35 Å. There are a spread of Pb–Sn bond distances ranging from 3.31–3.36 Å. In the second Pb site, Pb is bonded to four equivalent U, four equivalent Pb, and four equivalent Sn atoms to form distorted PbU4Sn4Pb4 cuboctahedra that share corners with four equivalent PbU4Sn4Pb4 cuboctahedra, corners with eight equivalent SnU4Sn4Pb4 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with eight equivalent PbU4Sn6Pb2 cuboctahedra, edges with eight equivalent SnU4Sn4Pb4 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six SnU4Sn4Pb4 cuboctahedra, and faces with eight PbU4Sn6Pb2 cuboctahedra. All Pb–Sn bond lengths are 3.32 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent U, four equivalent Pb, and four equivalent Sn atoms to form distorted SnU4Sn4Pb4 cuboctahedra that share corners with four equivalent SnU4Sn4Pb4 cuboctahedra, corners with eight equivalent PbU4Sn4Pb4 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with eight equivalent PbU4Sn6Pb2 cuboctahedra, edges with eight equivalent SnU4Pb8 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six PbU4Sn6Pb2 cuboctahedra, and faces with eight SnU4Sn4Pb4 cuboctahedra. All Sn–Sn bond lengths are 3.32 Å. In the second Sn site, Sn is bonded to four equivalent U and eight Pb atoms to form SnU4Pb8 cuboctahedra that share corners with twelve SnU4Pb8 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with eight equivalent PbU4Sn6Pb2 cuboctahedra, edges with eight equivalent SnU4Sn4Pb4 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with six SnU4Pb8 cuboctahedra, and faces with eight PbU4Sn6Pb2 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent U, four equivalent Pb, and four equivalent Sn atoms to form distorted SnU4Sn4Pb4 cuboctahedra that share corners with twelve SnU4Pb8 cuboctahedra, edges with eight equivalent USn6Pb6 cuboctahedra, edges with sixteen PbU4Sn6Pb2 cuboctahedra, faces with four equivalent USn6Pb6 cuboctahedra, faces with four equivalent PbU4Sn6Pb2 cuboctahedra, and faces with ten SnU4Sn4Pb4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(SnHg)2 by Materials Project

Sr(HgSn)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to seven Hg and seven Sn atoms. There are a spread of Sr–Hg bond distances ranging from 3.50–3.92 Å. There are a spread of Sr–Sn bond distances ranging from 3.58–3.79 Å. There are two inequivalent Hg sites. In the first Hg site, Hg is bonded in a 8-coordinate geometry to four equivalent Sr and four Sn atoms. There are a spread of Hg–Sn bond distances ranging from 2.92–3.21 Å. In the second Hg site, Hg is bonded in a 7-coordinate geometry to three equivalent Sr and four Sn atoms. There are a spread of Hg–Sn bond distances ranging from 2.91–3.26 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to three equivalent Sr, four Hg, and one Sn atom. The Sn–Sn bond length is 2.92 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Sr, four Hg, and one Sn atom. The Sn–Sn bond length is 2.95 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2(InSn)3 by Materials Project

Sm2(InSn)3 is beta Cu3Ti-derived structured and crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sm is bonded to six In and six Sn atoms to form SmIn6Sn6 cuboctahedra that share corners with twelve equivalent SmIn6Sn6 cuboctahedra, edges with twelve InSm4In2Sn6 cuboctahedra, edges with twelve SnSm4In4Sn4 cuboctahedra, faces with six equivalent SmIn6Sn6 cuboctahedra, faces with six InSm4In2Sn6 cuboctahedra, and faces with six SnSm4In4Sn4 cuboctahedra. There are four shorter (3.34 Å) and two longer (3.37 Å) Sm–In bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.30–3.36 Å. There are two inequivalent In sites. In the first In site, In is bonded to four equivalent Sm, two equivalent In, and six Sn atoms to form distorted InSm4In2Sn6 cuboctahedra that share corners with twelve equivalent InSm4In2Sn6 cuboctahedra, edges with four equivalent InSm4In4Sn4 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with twelve SnSm4In4Sn4 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six SnSm4In4Sn4 cuboctahedra, and faces with eight InSm4In2Sn6 cuboctahedra. Both In–In bond lengths are 3.32 Å. There are a spread of In–Sn bond distances ranging from 3.33–3.35 Å. In the second In site, In is bonded to four equivalent Sm, four equivalent In, and four equivalent Sn atoms to form distorted InSm4In4Sn4 cuboctahedra that share corners with four equivalent InSm4In4Sn4 cuboctahedra, corners with eight equivalent SnSm4In4Sn4 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with eight equivalent InSm4In2Sn6 cuboctahedra, edges with eight equivalent SnSm4In4Sn4 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six SnSm4In4Sn4 cuboctahedra, and faces with eight InSm4In2Sn6 cuboctahedra. All In–Sn bond lengths are 3.34 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Sm, four equivalent In, and four equivalent Sn atoms to form distorted SnSm4In4Sn4 cuboctahedra that share corners with four equivalent SnSm4In4Sn4 cuboctahedra, corners with eight equivalent InSm4In4Sn4 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with eight equivalent InSm4In2Sn6 cuboctahedra, edges with eight equivalent SnSm4In8 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six InSm4In2Sn6 cuboctahedra, and faces with eight SnSm4In4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.34 Å. In the second Sn site, Sn is bonded to four equivalent Sm and eight In atoms to form SnSm4In8 cuboctahedra that share corners with twelve SnSm4In8 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with eight equivalent InSm4In2Sn6 cuboctahedra, edges with eight equivalent SnSm4In4Sn4 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with six SnSm4In8 cuboctahedra, and faces with eight InSm4In2Sn6 cuboctahedra. In the third Sn site, Sn is bonded to four equivalent Sm, four equivalent In, and four equivalent Sn atoms to form distorted SnSm4In4Sn4 cuboctahedra that share corners with twelve SnSm4In8 cuboctahedra, edges with eight equivalent SmIn6Sn6 cuboctahedra, edges with sixteen InSm4In2Sn6 cuboctahedra, faces with four equivalent SmIn6Sn6 cuboctahedra, faces with four equivalent InSm4In2Sn6 cuboctahedra, and faces with ten SnSm4In4Sn4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YbAgSn by Materials Project

YbAgSn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to six equivalent Ag and six equivalent Sn atoms. All Yb–Ag bond lengths are 3.49 Å. All Yb–Sn bond lengths are 3.20 Å. In the second Yb site, Yb is bonded to six Ag and six Sn atoms to form a mixture of distorted edge and face-sharing YbAg6Sn6 cuboctahedra. There are three shorter (3.16 Å) and three longer (3.33 Å) Yb–Ag bond lengths. There are three shorter (3.33 Å) and three longer (3.45 Å) Yb–Sn bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to six Yb and four Sn atoms. There are three shorter (2.83 Å) and one longer (3.33 Å) Ag–Sn bond lengths. In the second Ag site, Ag is bonded in a 9-coordinate geometry to six equivalent Yb and three equivalent Sn atoms. All Ag–Sn bond lengths are 2.78 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Yb, three equivalent Ag, and one Sn atom. The Sn–Sn bond length is 3.17 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to six equivalent Yb and five Ag atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdSn2 by Materials Project

NdSn2 is Zirconium Disilicide-like structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.26–3.59 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.23 Å. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Nd and four equivalent Sn atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Nd and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.09 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb3Cu6Sn5 by Materials Project

Yb3Cu6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to four equivalent Cu and eight equivalent Sn atoms to form distorted YbCu4Sn8 cuboctahedra that share edges with two equivalent SnYb4Cu8 cuboctahedra and faces with two equivalent YbCu4Sn8 cuboctahedra. All Yb–Cu bond lengths are 3.15 Å. All Yb–Sn bond lengths are 3.46 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six Cu and eight Sn atoms. There are two shorter (3.06 Å) and four longer (3.22 Å) Yb–Cu bond lengths. There are a spread of Yb–Sn bond distances ranging from 3.21–3.43 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to two equivalent Yb, four equivalent Cu, and four Sn atoms. All Cu–Cu bond lengths are 2.66 Å. There are two shorter (2.67 Å) and two longer (2.92 Å) Cu–Sn bond lengths. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three Yb, two equivalent Cu, and four Sn atoms. There are a spread of Cu–Sn bond distances ranging from 2.63–2.76 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, four Cu, and one Sn atom. The Sn–Sn bond length is 3.04 Å. In the second Sn site, Sn is bonded to four equivalent Yb and eight Cu atoms to form SnYb4Cu8 cuboctahedra that share edges with two equivalent YbCu4Sn8 cuboctahedra and faces with two equivalent SnYb4Cu8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy3Co6Sn5 by Materials Project

Dy3Co6Sn5 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 in a 8-coordinate geometry to six Co and eight Sn atoms. There are two shorter (2.93 Å) and four longer (3.21 Å) Dy–Co bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.12–3.28 Å. In the second Dy site, Dy is bonded to four equivalent Co and eight equivalent Sn atoms to form distorted DyCo4Sn8 cuboctahedra that share edges with two equivalent SnDy4Co8 cuboctahedra and faces with two equivalent DyCo4Sn8 cuboctahedra. All Dy–Co bond lengths are 2.94 Å. All Dy–Sn bond lengths are 3.43 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to three Dy, three Co, and four Sn atoms. There are two shorter (2.55 Å) and one longer (2.65 Å) Co–Co bond lengths. There are a spread of Co–Sn bond distances ranging from 2.55–2.74 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to two equivalent Dy, four equivalent Co, and four Sn atoms. There are two shorter (2.59 Å) and two longer (2.86 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Dy, four Co, and one Sn atom. The Sn–Sn bond length is 3.06 Å. In the second Sn site, Sn is bonded to four equivalent Dy and eight Co atoms to form SnDy4Co8 cuboctahedra that share edges with two equivalent DyCo4Sn8 cuboctahedra and faces with two equivalent SnDy4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm3Co6Sn5 by Materials Project

Sm3Co6Sn5 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm sites. In the first Sm site, Sm is bonded in a 8-coordinate geometry to six Co and eight Sn atoms. There are two shorter (3.01 Å) and four longer (3.24 Å) Sm–Co bond lengths. There are a spread of Sm–Sn bond distances ranging from 3.15–3.32 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to four equivalent Co and eight equivalent Sn atoms. All Sm–Co bond lengths are 3.00 Å. All Sm–Sn bond lengths are 3.47 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 10-coordinate geometry to three Sm, three Co, and four Sn atoms. There are two shorter (2.55 Å) and one longer (2.66 Å) Co–Co bond lengths. There are a spread of Co–Sn bond distances ranging from 2.58–2.78 Å. In the second Co site, Co is bonded in a 10-coordinate geometry to two equivalent Sm, four equivalent Co, and four Sn atoms. There are two shorter (2.59 Å) and two longer (2.92 Å) Co–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Sm, four Co, and one Sn atom. The Sn–Sn bond length is 3.15 Å. In the second Sn site, Sn is bonded to four equivalent Sm and eight Co atoms to form face-sharing SnSm4Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSn2 by Materials Project

ScSn2 is Zirconium Disilicide-like structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sc is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Sc–Sn bond distances ranging from 3.06–3.34 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Sc and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.03 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Sc and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2(PO3)5 by Materials Project

Sn2(PO3)5 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Sn+2.50+ sites. In the first Sn+2.50+ site, Sn+2.50+ is bonded to six O2- atoms to form distorted SnO6 square pyramids that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.16–2.75 Å. In the second Sn+2.50+ site, Sn+2.50+ is bonded in a 5-coordinate geometry to three O2- atoms. There are one shorter (2.22 Å) and two longer (2.25 Å) Sn–O bond lengths. There are five inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SnO6 square pyramid and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent SnO6 square pyramids and corners with two PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Sn+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Sn+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn+2.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sn+2.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn+2.50+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3Sn7 by Materials Project

Ce3Sn7 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.24–3.56 Å. In the second Ce site, Ce is bonded to twelve Sn atoms to form a mixture of corner and face-sharing CeSn12 cuboctahedra. There are a spread of Ce–Sn bond distances ranging from 3.26–3.36 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to six equivalent Ce and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.11 Å. In the second Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Ce atoms. In the third Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Ce atoms. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four Ce atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSn5 by Materials Project

NaSn5 crystallizes in the tetragonal P-42_1m space group. The structure is three-dimensional. Na is bonded in a 2-coordinate geometry to twelve Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.11–3.77 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to two equivalent Na and three Sn atoms. There are two shorter (2.92 Å) and one longer (2.96 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Na and four equivalent Sn atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Na and five Sn atoms. All Sn–Sn bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3(AgSn)4 by Materials Project

Pr3Ag4Sn4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four Ag and four Sn atoms. There are two shorter (3.29 Å) and two longer (3.30 Å) Pr–Ag bond lengths. There are two shorter (3.28 Å) and two longer (3.42 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded to eight Ag and four Sn atoms to form distorted face-sharing PrAg8Sn4 cuboctahedra. There are four shorter (3.43 Å) and four longer (3.44 Å) Pr–Ag bond lengths. There are two shorter (3.06 Å) and two longer (3.32 Å) Pr–Sn bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 8-coordinate geometry to four Pr and four Sn atoms. There are two shorter (2.93 Å) and two longer (3.07 Å) Ag–Sn bond lengths. In the second Ag site, Ag is bonded in a 8-coordinate geometry to four Pr and four Sn atoms. There are two shorter (2.92 Å) and two longer (3.06 Å) Ag–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three Pr and four Ag atoms. In the second Sn site, Sn is bonded in a 1-coordinate geometry to three Pr, four Ag, and one Sn atom. The Sn–Sn bond length is 2.81 Å.

36 MATERIALS SCIENCE↗