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DOE OSTI2020

Materials Data on ZrSn by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.01–3.09 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to one Zr and five Sn atoms. The Zr–Zr bond length is 3.06 Å. There are a spread of Zr–Sn bond distances ranging from 2.92–3.19 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to two equivalent Zr and ten Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.49 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to seven Zr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.27 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to seven Zr and two equivalent Sn atoms. There are one shorter (3.14 Å) and one longer (3.34 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Zr and eight Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.02–3.16 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.99–3.21 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.04–3.43 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three Zr and one Sn atom. The Sn–Sn bond length is 3.20 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three Zr and one Sn atom. The Sn–Sn bond length is 3.26 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to eight Zr and four Sn atoms. Both Sn–Sn bond lengths are 3.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded to six Zr and six Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with two equivalent ZrZr6Sn6 cuboctahedra, corners with sixteen SnZr7Sn5 cuboctahedra, edges with eight SnZr6Sn6 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with ten ZrZr6Sn6 cuboctahedra, and faces with ten SnZr7Sn5 cuboctahedra. There are four shorter (3.21 Å) and two longer (3.27 Å) Zr–Zr bond lengths. There are a spread of Zr–Sn bond distances ranging from 3.15–3.25 Å. In the second Zr site, Zr is bonded to five Zr and seven Sn atoms to form distorted ZrZr5Sn7 cuboctahedra that share corners with eight ZrZr5Sn7 cuboctahedra, corners with ten SnZr7Sn5 cuboctahedra, edges with eight SnZr7Sn5 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with nine ZrZr6Sn6 cuboctahedra, and faces with eleven SnZr7Sn5 cuboctahedra. There are a spread of Zr–Zr bond distances ranging from 3.14–3.24 Å. There are a spread of Zr–Sn bond distances ranging from 3.18–3.25 Å. In the third Zr site, Zr is bonded to six Zr and six Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with eight equivalent SnZr6Sn6 cuboctahedra, corners with ten ZrZr6Sn6 cuboctahedra, edges with six ZrZr5Sn7 cuboctahedra, edges with twelve SnZr7Sn5 cuboctahedra, faces with ten ZrZr6Sn6 cuboctahedra, and faces with ten SnZr7Sn5 cuboctahedra. There are two shorter (3.15 Å) and four longer (3.22 Å) Zr–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to seven Zr and five Sn atoms to form distorted SnZr7Sn5 cuboctahedra that share corners with eight SnZr7Sn5 cuboctahedra, corners with ten ZrZr5Sn7 cuboctahedra, edges with eight ZrZr6Sn6 cuboctahedra, edges with ten SnZr7Sn5 cuboctahedra, faces with nine SnZr7Sn5 cuboctahedra, and faces with eleven ZrZr6Sn6 cuboctahedra. There are a spread of Sn–Sn bond distances ranging from 3.09–3.27 Å. In the second Sn site, Sn is bonded to six Zr and six Sn atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with six SnZr7Sn5 cuboctahedra, corners with twelve ZrZr6Sn6 cuboctahedra, edges with eight SnZr7Sn5 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with ten ZrZr6Sn6 cuboctahedra, and faces with ten SnZr7Sn5 cuboctahedra. Both Sn–Sn bond lengths are 3.21 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.05–3.19 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.94–3.32 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.99–3.18 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to eight Zr atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to three Zr atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to five Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to five Zr and seven Sn atoms. There are a spread of Zr–Zr bond distances ranging from 3.00–3.31 Å. There are a spread of Zr–Sn bond distances ranging from 2.98–3.28 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to four equivalent Zr and six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.05–3.23 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted hexagonal planar geometry to six Zr atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to seven Zr atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn is gamma CuTi structured and crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.94–3.12 Å. Sn is bonded in a 6-coordinate geometry to six equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to ten Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.34 Å. In the second Zr site, Zr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.93–3.19 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.04–3.20 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Zr and four equivalent Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.95–3.09 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Zr atoms. In the third Sn site, Sn is bonded in a 10-coordinate geometry to ten Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to six equivalent Zr and six equivalent Sn atoms. There are two shorter (3.18 Å) and four longer (3.39 Å) Zr–Zr bond lengths. There are a spread of Zr–Sn bond distances ranging from 3.01–3.37 Å. Sn is bonded in a 12-coordinate geometry to six equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.01–3.28 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.14–3.19 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to eight Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.69 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.11 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are two shorter (3.10 Å) and one longer (3.30 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to nine Zr and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn is Tetraauricupride structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. All Zr–Sn bond lengths are 3.10 Å. Sn is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six Zr and six Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with four equivalent SnZr6Sn6 cuboctahedra, corners with fourteen equivalent ZrZr6Sn6 cuboctahedra, edges with eight ZrZr6Sn6 cuboctahedra, edges with ten SnZr6Sn6 cuboctahedra, faces with eight ZrZr6Sn6 cuboctahedra, and faces with twelve SnZr6Sn6 cuboctahedra. There are two shorter (3.20 Å) and four longer (3.21 Å) Zr–Zr bond lengths. All Zr–Sn bond lengths are 3.20 Å. In the second Zr site, Zr is bonded to six equivalent Zr and six equivalent Sn atoms to form distorted ZrZr6Sn6 cuboctahedra that share corners with six equivalent ZrZr6Sn6 cuboctahedra, corners with twelve equivalent SnZr6Sn6 cuboctahedra, edges with six equivalent SnZr6Sn6 cuboctahedra, edges with twelve equivalent ZrZr6Sn6 cuboctahedra, faces with eight ZrZr6Sn6 cuboctahedra, and faces with twelve SnZr6Sn6 cuboctahedra. All Zr–Sn bond lengths are 3.20 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six equivalent Zr and six equivalent Sn atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with six equivalent SnZr6Sn6 cuboctahedra, corners with twelve equivalent ZrZr6Sn6 cuboctahedra, edges with six equivalent ZrZr6Sn6 cuboctahedra, edges with twelve equivalent SnZr6Sn6 cuboctahedra, faces with eight SnZr6Sn6 cuboctahedra, and faces with twelve ZrZr6Sn6 cuboctahedra. All Sn–Sn bond lengths are 3.22 Å. In the second Sn site, Sn is bonded to six Zr and six Sn atoms to form distorted SnZr6Sn6 cuboctahedra that share corners with four equivalent ZrZr6Sn6 cuboctahedra, corners with fourteen equivalent SnZr6Sn6 cuboctahedra, edges with eight SnZr6Sn6 cuboctahedra, edges with ten ZrZr6Sn6 cuboctahedra, faces with eight SnZr6Sn6 cuboctahedra, and faces with twelve ZrZr6Sn6 cuboctahedra. There are two shorter (3.16 Å) and two longer (3.25 Å) Sn–Sn bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn is beta-prime cadmium gold structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight equivalent Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.08–3.22 Å. Sn is bonded in a 8-coordinate geometry to eight equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zr is bonded in a 12-coordinate geometry to eight equivalent Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.99–3.27 Å. Sn is bonded in a 12-coordinate geometry to eight equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to one Zr and six Sn atoms. The Zr–Zr bond length is 3.30 Å. There are a spread of Zr–Sn bond distances ranging from 3.00–3.24 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to five Zr and seven Sn atoms. There are two shorter (3.11 Å) and two longer (3.14 Å) Zr–Zr bond lengths. There are a spread of Zr–Sn bond distances ranging from 3.07–3.43 Å. In the third Zr site, Zr is bonded in a 5-coordinate geometry to two equivalent Zr and five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.01–3.07 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to four Zr and seven Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.23–3.42 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Zr and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Zr and three equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to five Zr and seven Sn atoms. There are a spread of Zr–Zr bond distances ranging from 3.00–3.44 Å. There are a spread of Zr–Sn bond distances ranging from 2.99–3.41 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to eight Zr and four Sn atoms. There are two shorter (3.16 Å) and two longer (3.23 Å) Zr–Zr bond lengths. There are two shorter (2.99 Å) and two longer (3.36 Å) Zr–Sn bond lengths. In the third Zr site, Zr is bonded in a 12-coordinate geometry to four Zr and seven Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.07–3.24 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are one shorter (3.08 Å) and four longer (3.19 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. In the third Sn site, Sn is bonded to ten Zr and two equivalent Sn atoms to form a mixture of distorted edge and face-sharing SnZr10Sn2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSn by Materials Project

ZrSn crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 12-coordinate geometry to one Zr and five Sn atoms. The Zr–Zr bond length is 3.20 Å. There are a spread of Zr–Sn bond distances ranging from 3.01–3.35 Å. In the second Zr site, Zr is bonded in a 12-coordinate geometry to three Zr and nine Sn atoms. Both Zr–Zr bond lengths are 3.23 Å. There are a spread of Zr–Sn bond distances ranging from 3.04–3.30 Å. In the third Zr site, Zr is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Zr–Sn bond distances ranging from 2.98–3.31 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to eight Zr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.35 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to five Zr and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.99–3.26 Å. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Zr and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗