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DOE OSTI2020

Materials Data on Pr2Sn3 by Materials Project

Pr2Sn3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.25–3.78 Å. In the second Pr site, Pr is bonded in a 9-coordinate geometry to ten Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.28–3.81 Å. In the third Pr site, Pr is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.24–3.63 Å. In the fourth Pr site, Pr is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Pr–Sn bond distances ranging from 3.16–3.64 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to seven Pr and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.08–3.33 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Pr and two Sn atoms. The Sn–Sn bond length is 2.98 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Pr and two Sn atoms. There are one shorter (3.05 Å) and one longer (3.08 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to five Pr and two equivalent Sn atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to five Pr and two equivalent Sn atoms. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to six Pr and three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2Sn3 by Materials Project

Ce2Sn3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.23–3.74 Å. In the second Ce site, Ce is bonded in a 9-coordinate geometry to ten Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.22–3.77 Å. In the third Ce site, Ce is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.23–3.60 Å. In the fourth Ce site, Ce is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Ce–Sn bond distances ranging from 3.12–3.60 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to seven Ce and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.08–3.28 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven Ce and two Sn atoms. The Sn–Sn bond length is 3.00 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six Ce and two Sn atoms. There are one shorter (3.03 Å) and one longer (3.07 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to five Ce and two equivalent Sn atoms. There are one shorter (2.97 Å) and one longer (3.00 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to five Ce and two equivalent Sn atoms. In the sixth Sn site, Sn is bonded in a 5-coordinate geometry to six Ce and three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Sn3 by Materials Project

La2Sn3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of La–Sn bond distances ranging from 3.28–3.82 Å. In the second La site, La is bonded in a 9-coordinate geometry to ten Sn atoms. There are a spread of La–Sn bond distances ranging from 3.32–3.85 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of La–Sn bond distances ranging from 3.28–3.67 Å. In the fourth La site, La is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of La–Sn bond distances ranging from 3.20–3.68 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to seven La and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.09–3.39 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to seven La and two Sn atoms. The Sn–Sn bond length is 2.99 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to six La and two Sn atoms. There are one shorter (3.08 Å) and one longer (3.11 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to five La and two equivalent Sn atoms. There are one shorter (2.99 Å) and one longer (3.00 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to five La and two equivalent Sn atoms. In the sixth Sn site, Sn is bonded in a 9-coordinate geometry to six La and three Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd3NiSn7 by Materials Project

Nd3NiSn7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Nd sites. In the first Nd site, Nd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Nd–Sn bond distances ranging from 3.31–3.42 Å. In the second Nd site, Nd is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Nd–Ni bond lengths are 3.60 Å. There are a spread of Nd–Sn bond distances ranging from 3.38–3.64 Å. In the third Nd site, Nd is bonded to one Ni and twelve Sn atoms to form a mixture of distorted face and corner-sharing NdNiSn12 cuboctahedra. The Nd–Ni bond length is 3.50 Å. There are a spread of Nd–Sn bond distances ranging from 3.25–3.45 Å. Ni is bonded in a 5-coordinate geometry to five Nd and five Sn atoms. There are one shorter (2.48 Å) and four longer (2.54 Å) Ni–Sn bond lengths. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Nd, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.98 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Nd and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Nd and two equivalent Ni atoms. In the fourth Sn site, Sn is bonded in a 10-coordinate geometry to four Nd and six Sn atoms. There are four shorter (3.25 Å) and two longer (3.43 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four Nd and six Sn atoms. Both Sn–Sn bond lengths are 3.42 Å. In the sixth Sn site, Sn is bonded in a 12-coordinate geometry to four Nd and two equivalent Ni atoms. In the seventh Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Nd and four Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Sn2Au by Materials Project

Li2AuSn2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Au and seven Sn atoms. Both Li–Au bond lengths are 2.75 Å. There are a spread of Li–Sn bond distances ranging from 3.02–3.28 Å. Au is bonded in a body-centered cubic geometry to four equivalent Li and four Sn atoms. All Au–Sn bond lengths are 2.78 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Li bond lengths are 3.03 Å. Both Sn–Sn bond lengths are 3.00 Å. In the second Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Li bond lengths are 3.03 Å. Both Sn–Au bond lengths are 2.78 Å. Both Sn–Sn bond lengths are 3.00 Å. In the third Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Au bond lengths are 2.78 Å. In the fourth Sn site, Sn is bonded in a 11-coordinate geometry to seven Li, two equivalent Au, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.00 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni10Sn5P3 by Materials Project

Ni10Sn5P3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eleven inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.55 Å. There are a spread of Ni–Sn bond distances ranging from 2.56–2.77 Å. There are one shorter (2.21 Å) and one longer (2.26 Å) Ni–P bond lengths. In the second Ni site, Ni is bonded in a 2-coordinate geometry to one Ni, three Sn, and two P atoms. The Ni–Ni bond length is 2.65 Å. There are a spread of Ni–Sn bond distances ranging from 2.56–2.74 Å. There are one shorter (2.20 Å) and one longer (2.25 Å) Ni–P bond lengths. In the third Ni site, Ni is bonded in a 1-coordinate geometry to one Ni, five Sn, and one P atom. The Ni–Ni bond length is 2.66 Å. There are a spread of Ni–Sn bond distances ranging from 2.54–2.71 Å. The Ni–P bond length is 2.20 Å. In the fourth Ni site, Ni is bonded in a 1-coordinate geometry to three Ni, five Sn, and one P atom. There are a spread of Ni–Sn bond distances ranging from 2.59–2.66 Å. The Ni–P bond length is 2.28 Å. In the fifth Ni site, Ni is bonded in a 2-coordinate geometry to four Sn and two equivalent P atoms. There are a spread of Ni–Sn bond distances ranging from 2.68–2.84 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Ni–P bond lengths. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.46 Å. In the seventh Ni site, Ni is bonded in a 2-coordinate geometry to four Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.58–2.90 Å. There are one shorter (2.23 Å) and one longer (2.28 Å) Ni–P bond lengths. In the eighth Ni site, Ni is bonded in a distorted linear geometry to four Sn and two equivalent P atoms. There are two shorter (2.64 Å) and two longer (2.65 Å) Ni–Sn bond lengths. Both Ni–P bond lengths are 2.24 Å. In the ninth Ni site, Ni is bonded in a distorted bent 150 degrees geometry to three Sn and two P atoms. There are a spread of Ni–Sn bond distances ranging from 2.60–2.69 Å. There are one shorter (2.21 Å) and one longer (2.23 Å) Ni–P bond lengths. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to two Sn and three P atoms. There are one shorter (2.77 Å) and one longer (2.81 Å) Ni–Sn bond lengths. There are a spread of Ni–P bond distances ranging from 2.20–2.34 Å. In the eleventh Ni site, Ni is bonded in a 2-coordinate geometry to four Sn and two equivalent P atoms. There are two shorter (2.65 Å) and two longer (2.66 Å) Ni–Sn bond lengths. Both Ni–P bond lengths are 2.38 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six Ni atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to eight Ni atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to seven Ni atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 6-coordinate geometry to six Ni atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Ni atoms. In the third P site, P is bonded in a 7-coordinate geometry to seven Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Sn11 by Materials Project

Dy5Sn11 is Zirconium Disilicide-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.18–3.44 Å. In the second Dy site, Dy is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.19–3.50 Å. In the third Dy site, Dy is bonded to twelve Sn atoms to form a mixture of face and corner-sharing DySn12 cuboctahedra. There are a spread of Dy–Sn bond distances ranging from 3.13–3.39 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Dy and six Sn atoms. There are four shorter (3.13 Å) and two longer (3.41 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.02 Å. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Dy and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to six Dy and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 10-coordinate geometry to four Dy and six Sn atoms. Both Sn–Sn bond lengths are 3.36 Å. In the sixth Sn site, Sn is bonded in a square co-planar geometry to four equivalent Dy and eight Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on DyNiSn2 by Materials Project

DyNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Dy–Ni bond distances ranging from 3.28–3.46 Å. There are a spread of Dy–Sn bond distances ranging from 3.13–3.20 Å. In the second Dy site, Dy is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Dy–Ni bond lengths are 3.09 Å. There are a spread of Dy–Sn bond distances ranging from 3.15–3.49 Å. In the third Dy site, Dy is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.14 Å) and two longer (3.24 Å) Dy–Ni bond lengths. There are a spread of Dy–Sn bond distances ranging from 3.17–3.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three Dy and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.78 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to four Dy and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.67 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Dy and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.74 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Dy, three Ni, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four Dy, one Ni, and four Sn atoms. There are two shorter (3.01 Å) and two longer (3.27 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Dy, three equivalent Ni, and one Sn atom. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Dy and three Ni atoms. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to four Dy and two Ni atoms. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to four Dy, three Ni, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeSnRu by Materials Project

CeRuSn crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.53 Å) and one longer (2.70 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.45–3.52 Å. In the second Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.55 Å) and one longer (2.69 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.46–3.52 Å. In the third Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.45 Å) and one longer (2.63 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.46–3.57 Å. In the fourth Ce site, Ce is bonded in a distorted bent 150 degrees geometry to two Ru and seven Sn atoms. There are one shorter (2.44 Å) and one longer (2.63 Å) Ce–Ru bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.46–3.57 Å. There are four inequivalent Ru sites. In the first Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.69 Å) and one longer (2.86 Å) Ru–Sn bond lengths. In the second Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.68 Å) and one longer (2.84 Å) Ru–Sn bond lengths. In the third Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.70 Å) and one longer (2.87 Å) Ru–Sn bond lengths. In the fourth Ru site, Ru is bonded in a 2-coordinate geometry to two Ce and three Sn atoms. There are two shorter (2.68 Å) and one longer (2.84 Å) Ru–Sn bond lengths. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms. There are one shorter (3.09 Å) and one longer (3.22 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms. There are one shorter (3.09 Å) and one longer (3.27 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms. In the fourth Sn site, Sn is bonded in a 12-coordinate geometry to seven Ce, three Ru, and two Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th4Cu6Sn7 by Materials Project

Th4Cu6Sn7 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Th sites. In the first Th site, Th is bonded to four equivalent Cu and eight Sn atoms to form a mixture of face and corner-sharing ThCu4Sn8 cuboctahedra. All Th–Cu bond lengths are 3.20 Å. There are four shorter (3.22 Å) and four longer (3.40 Å) Th–Sn bond lengths. In the second Th site, Th is bonded to four equivalent Cu and eight Sn atoms to form a mixture of face and corner-sharing ThCu4Sn8 cuboctahedra. All Th–Cu bond lengths are 3.20 Å. There are four shorter (3.23 Å) and four longer (3.38 Å) Th–Sn bond lengths. In the third Th site, Th is bonded in a 12-coordinate geometry to eight Cu and four equivalent Sn atoms. There are four shorter (3.00 Å) and four longer (3.23 Å) Th–Cu bond lengths. All Th–Sn bond lengths are 3.42 Å. In the fourth Th site, Th is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. There are four shorter (3.35 Å) and four longer (3.40 Å) Th–Cu bond lengths. There are four shorter (3.33 Å) and four longer (3.59 Å) Th–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to four Th and two equivalent Sn atoms. Both Cu–Sn bond lengths are 2.68 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to four Th and four Sn atoms. There are two shorter (2.59 Å) and two longer (2.70 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Sn atoms. All Cu–Sn bond lengths are 2.85 Å. In the fourth 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 (2.67 Å) Cu–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to four Th, two equivalent Cu, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Th, two equivalent Cu, and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Th and five Cu atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Cu atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Th and four equivalent Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Sn4Ge5O22 by Materials Project

Na6Sn4Ge5O22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.62 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.67 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.21–2.61 Å. In the fourth Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.55 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.83 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.61 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra and corners with four GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Sn–O bond distances ranging from 2.05–2.13 Å. In the second Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra, corners with three GeO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sn–O bond distances ranging from 2.05–2.14 Å. In the third Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra and corners with five GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. In the fourth Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with two SnO6 octahedra, corners with four GeO4 tetrahedra, and an edgeedge with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. There are five inequivalent Ge sites. In the first Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–59°. There are a spread of Ge–O bond distances ranging from 1.76–1.79 Å. In the second Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. In the third Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Ge–O bond distances ranging from 1.76–1.80 Å. In the fourth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with three SnO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–57°. There is three shorter (1.77 Å) and one longer (1.80 Å) Ge–O bond length. In the fifth Ge site, Ge is bonded to four O atoms to form GeO4 tetrahedra that share corners with four SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Ge–O bond distances ranging from 1.78–1.81 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Ge atom. In the second O site, O is bonded to two Na, one Sn, and one Ge atom to form distorted ONa2SnGe tetrahedra that share a cornercorner with one ONa2SnGe tetrahedra, corners with two equivalent ONa2SnGe trigonal pyramids, an edgeedge with one ONa2SnGe tetrahedra, and an edgeedge with one ONaSn3 trigonal pyramid. In the third O site, O is bonded to one Na and three Sn atoms to form a mixture of edge and corner-sharing ONaSn3 trigonal pyramids. In the fourth O site, O is bonded to two Na, one Sn, and one Ge atom to form distorted ONa2SnGe tetrahedra that share a cornercorner with one ONa2SnGe tetrahedra, corners with three ONa2SnGe trigonal pyramids, and an edgeedge with one ONaSn3 trigonal pyramid. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Ge atom. In the sixth O site, O is bonded in a trigonal planar geometry to three Sn atoms. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Sn, and one Ge atom. In the eighth O site, O is bonded to two Na, one Sn, and one Ge atom to form a mixture of distorted edge and corner-sharing ONa2SnGe trigonal pyramids. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Ge atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na and two Ge atoms. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Sn, and one Ge atom. In the twelfth O site, O is bonded to two equivalent Na, one Sn, and one Ge atom to form a mixture of distorted edge and corner-sharing ONa2SnGe trigonal pyramids. In the thirteenth O site, O is bonded to two equivalent Na, one Sn, and one Ge atom to form distorted ONa2SnGe trigonal pyramids that share a cornercorner with one ONa2SnGe tetrahedra, a cornercorner with one ONaSn3 trigonal pyramid, and an edgeedge with one ONa2SnGe trigonal pyramid. In the fourteenth O site, O is bonded in a trigonal non-coplanar geometry to one Na, one Sn, and one Ge atom. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Sn, and one Ge atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Sn, and one Ge atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Sn, and one Ge atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Na and two Ge atoms. In the nineteenth O site, O is bonded to two Na, one Sn, and one Ge atom to form ONa2SnGe tetrahedra that share corners with four ONaSn3 trigonal pyramids and an edgeedge with one ONa2SnGe tetrahedra. In the twentieth O site, O is bonded to two equivalent Na, one Sn, and one Ge atom to form distorted ONa2SnGe trigonal pyramids that share corners with six ONa2SnGe tetrahedra, a cornercorner with one ONaSn3 trigonal pyramid, and an edgeedge with one ONa2SnGe trigonal pyramid. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Na and one Sn atom. In the twenty-second O site, O is bonded in a T-shaped geometry to two Na and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8CaSn7 by Materials Project

Li8CaSn7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to two equivalent Li, one Ca, and five Sn atoms. Both Li–Li bond lengths are 2.96 Å. The Li–Ca bond length is 3.16 Å. There are one shorter (2.77 Å) and four longer (2.96 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a 9-coordinate geometry to one Ca and six Sn atoms. The Li–Ca bond length is 3.22 Å. There are a spread of Li–Sn bond distances ranging from 2.88–3.32 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and five Sn atoms. Both Li–Li bond lengths are 2.98 Å. There are a spread of Li–Sn bond distances ranging from 2.87–3.28 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to one Li, one Ca, and five Sn atoms. The Li–Li bond length is 3.01 Å. The Li–Ca bond length is 3.21 Å. There are a spread of Li–Sn bond distances ranging from 2.81–3.08 Å. In the fifth Li site, Li is bonded to eight Li and four equivalent Sn atoms to form a mixture of corner and face-sharing LiLi8Sn4 cuboctahedra. All Li–Sn bond lengths are 3.23 Å. Ca is bonded in a 10-coordinate geometry to five Li and ten Sn atoms. There are a spread of Ca–Sn bond distances ranging from 3.38–3.46 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to four Li and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.08 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to seven Li and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to five Li, two equivalent Ca, and one Sn atom. The Sn–Sn bond length is 2.95 Å. In the fourth Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Li and two equivalent Ca atoms. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to eight Li, two equivalent Ca, and two Sn atoms. The Sn–Sn bond length is 2.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8EuSn7 by Materials Project

Li8EuSn7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 8-coordinate geometry to two equivalent Li, one Eu, and five Sn atoms. Both Li–Li bond lengths are 2.96 Å. The Li–Eu bond length is 3.21 Å. There are one shorter (2.78 Å) and four longer (2.97 Å) Li–Sn bond lengths. In the second Li site, Li is bonded to eight Li and four equivalent Sn atoms to form LiLi8Sn4 cuboctahedra that share corners with two equivalent LiLi8Sn4 cuboctahedra, edges with four equivalent SnLi8Eu2Sn2 cuboctahedra, faces with two equivalent LiLi8Sn4 cuboctahedra, and faces with four equivalent SnLi8Eu2Sn2 cuboctahedra. There are two shorter (2.93 Å) and four longer (2.98 Å) Li–Li bond lengths. All Li–Sn bond lengths are 3.22 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li, one Eu, and six Sn atoms. Both Li–Li bond lengths are 3.20 Å. The Li–Eu bond length is 3.27 Å. There are a spread of Li–Sn bond distances ranging from 2.86–3.30 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to one Li, one Eu, and five Sn atoms. The Li–Eu bond length is 3.23 Å. There are a spread of Li–Sn bond distances ranging from 2.79–3.04 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to two equivalent Li and five Sn atoms. There are a spread of Li–Sn bond distances ranging from 2.88–3.31 Å. Eu is bonded in a 7-coordinate geometry to five Li and ten Sn atoms. There are four shorter (3.39 Å) and six longer (3.44 Å) Eu–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded to eight Li, two equivalent Eu, and two Sn atoms to form distorted SnLi8Eu2Sn2 cuboctahedra that share corners with two equivalent SnLi8Eu2Sn2 cuboctahedra, edges with two equivalent LiLi8Sn4 cuboctahedra, edges with two equivalent SnLi8Eu2Sn2 cuboctahedra, faces with two equivalent LiLi8Sn4 cuboctahedra, and faces with four equivalent SnLi8Eu2Sn2 cuboctahedra. There are one shorter (2.96 Å) and one longer (2.99 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four equivalent Li and two equivalent Eu atoms. In the third Sn site, Sn is bonded in a 7-coordinate geometry to seven Li and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.07 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Li and four Sn atoms. Both Sn–Sn bond lengths are 3.44 Å. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to five Li, two equivalent Eu, and two Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Yb4Sn5 by Materials Project

Li5Yb4Sn5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Li sites. In the first Li site, Li is bonded in a distorted body-centered cubic geometry to four Yb and four Sn atoms. There are one shorter (2.94 Å) and three longer (2.95 Å) Li–Yb bond lengths. There are one shorter (2.79 Å) and three longer (2.96 Å) Li–Sn bond lengths. In the second Li site, Li is bonded in a body-centered cubic geometry to four Yb and four Sn atoms. There are one shorter (2.72 Å) and three longer (2.92 Å) Li–Yb bond lengths. There are one shorter (2.80 Å) and three longer (3.03 Å) Li–Sn bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to four Yb and seven Sn atoms. There are three shorter (3.21 Å) and one longer (3.24 Å) Li–Yb bond lengths. There are a spread of Li–Sn bond distances ranging from 2.85–3.35 Å. In the fourth Li site, Li is bonded in a trigonal planar geometry to three equivalent Li, three equivalent Yb, and three equivalent Sn atoms. All Li–Li bond lengths are 3.04 Å. All Li–Yb bond lengths are 3.47 Å. All Li–Sn bond lengths are 2.83 Å. In the fifth Li site, Li is bonded in a 11-coordinate geometry to three equivalent Li, four Yb, and four Sn atoms. There are one shorter (3.15 Å) and three longer (3.36 Å) Li–Yb bond lengths. There are three shorter (3.07 Å) and one longer (3.26 Å) Li–Sn bond lengths. There are four inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to seven Li and six Sn atoms. There are three shorter (3.32 Å) and three longer (3.42 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded in a 10-coordinate geometry to four Li and six Sn atoms. There are three shorter (3.38 Å) and three longer (3.49 Å) Yb–Sn bond lengths. In the third Yb site, Yb is bonded in a 11-coordinate geometry to four Li and seven Sn atoms. There are a spread of Yb–Sn bond distances ranging from 3.26–3.39 Å. In the fourth Yb site, Yb is bonded in a 4-coordinate geometry to four Li and four Sn atoms. There are one shorter (3.03 Å) and three longer (3.17 Å) Yb–Sn bond lengths. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 11-coordinate geometry to four Li, four Yb, and three equivalent Sn atoms. All Sn–Sn bond lengths are 3.17 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Li and six Yb atoms. In the third Sn site, Sn is bonded in a distorted trigonal planar geometry to three equivalent Li, three equivalent Yb, and three equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a 8-coordinate geometry to seven Li and four Yb atoms. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to four Li and six Yb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb7Co6Sn23 by Materials Project

Tb7Co6Sn23 crystallizes in the trigonal P-3m1 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 Co and twelve Sn atoms. All Tb–Co bond lengths are 3.44 Å. There are six shorter (3.37 Å) and six longer (3.38 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Tb–Co bond lengths are 3.17 Å. There are a spread of Tb–Sn bond distances ranging from 3.09–3.40 Å. Co is bonded in a 9-coordinate geometry to three Tb and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.59–2.79 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three Tb, two equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Tb, three equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.95 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Sn–Sn bond lengths are 2.98 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Tb, one Co, and one Sn atom. The Sn–Sn bond length is 3.18 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Tb and one Sn atom. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to three Tb, two equivalent Co, and two Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La3(Sn3Pd2)2 by Materials Project

La3Pd4Sn6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.46–3.56 Å. There are a spread of La–Sn bond distances ranging from 3.50–3.74 Å. In the second La site, La is bonded in a 12-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.37–3.62 Å. There are a spread of La–Sn bond distances ranging from 3.32–3.72 Å. In the third La site, La is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of La–Pd bond distances ranging from 3.52–3.70 Å. There are a spread of La–Sn bond distances ranging from 3.42–3.79 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to four La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.63–2.78 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.67–2.91 Å. In the third Pd site, Pd is bonded in a 10-coordinate geometry to five La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.64–2.78 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to four La and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.69–2.79 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to four La and four Pd atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four La, three equivalent Pd, and three Sn atoms. There are one shorter (3.08 Å) and two longer (3.35 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four La and four Pd atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to four La, three Pd, and one Sn atom. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to six La and three Pd atoms. In the sixth Sn site, Sn is bonded in a 3-coordinate geometry to five La, three Pd, and two equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSn2 by Materials Project

NaSn2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to eight Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.28–3.73 Å. In the second Na site, Na is bonded in a 10-coordinate geometry to eight Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.26–3.63 Å. In the third Na site, Na is bonded to four Sn atoms to form edge-sharing NaSn4 tetrahedra. There are two shorter (3.16 Å) and two longer (3.18 Å) Na–Sn bond lengths. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six Sn atoms. There are a spread of Na–Sn bond distances ranging from 3.44–3.54 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 7-coordinate geometry to three Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.93–3.00 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three Na and four Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.93–2.98 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to three Na and three Sn atoms. The Sn–Sn bond length is 2.88 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to three Na and three Sn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to four Na and three Sn atoms. The Sn–Sn bond length is 3.02 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2N2O by Materials Project

Sn2N2O is Ilmenite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN3O3 octahedra, a cornercorner with one SnN4O2 pentagonal pyramid, and edges with six SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Sn–N bond distances ranging from 2.08–2.19 Å. There are one shorter (2.35 Å) and one longer (2.36 Å) Sn–O bond lengths. In the second Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Sn–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.25 Å) and one longer (2.28 Å) Sn–O bond lengths. In the third Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form a mixture of distorted corner and edge-sharing SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of Sn–N bond distances ranging from 2.16–2.18 Å. There are a spread of Sn–O bond distances ranging from 2.13–2.29 Å. In the fourth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Sn–N bond distances ranging from 2.09–2.20 Å. There are one shorter (2.29 Å) and one longer (2.37 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Sn–N bond distances ranging from 2.11–2.21 Å. There are one shorter (2.24 Å) and one longer (2.36 Å) Sn–O bond lengths. In the sixth Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form distorted SnN3O3 octahedra that share corners with five SnN4O2 octahedra, a cornercorner with one SnN4O2 pentagonal pyramid, and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of Sn–N bond distances ranging from 2.10–2.14 Å. There are a spread of Sn–O bond distances ranging from 2.23–2.35 Å. In the seventh Sn4+ site, Sn4+ is bonded to three N3- and three O2- atoms to form SnN3O3 octahedra that share corners with six SnN3O3 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 49–56°. There are one shorter (2.14 Å) and two longer (2.16 Å) Sn–N bond lengths. There are a spread of Sn–O bond distances ranging from 2.15–2.24 Å. In the eighth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form SnN4O2 octahedra that share corners with five SnN4O2 octahedra, a cornercorner with one SnN4O2 pentagonal pyramid, and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Sn–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.22 Å) and one longer (2.27 Å) Sn–O bond lengths. In the ninth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of Sn–N bond distances ranging from 2.16–2.27 Å. The Sn–O bond length is 2.31 Å. In the tenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN4O2 octahedra, edges with five SnN3O3 octahedra, and an edgeedge with one SnN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Sn–N bond distances ranging from 2.10–2.22 Å. There are one shorter (2.18 Å) and one longer (2.30 Å) Sn–O bond lengths. In the eleventh Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with five SnN4O2 octahedra, a cornercorner with one SnN4O2 pentagonal pyramid, and edges with six SnN3O3 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Sn–N bond distances ranging from 2.11–2.25 Å. There are one shorter (2.15 Å) and one longer (2.29 Å) Sn–O bond lengths. In the twelfth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Sn–N bond distances ranging from 2.14–2.24 Å. The Sn–O bond length is 2.45 Å. In the thirteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing SnN4O2 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Sn–N bond distances ranging from 2.13–2.21 Å. There are one shorter (2.22 Å) and one longer (2.37 Å) Sn–O bond lengths. In the fourteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form a mixture of distorted corner and edge-sharing SnN4O2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Sn–N bond distances ranging from 2.18–2.24 Å. There are one shorter (2.13 Å) and one longer (2.25 Å) Sn–O bond lengths. In the fifteenth Sn4+ site, Sn4+ is bonded to five N3- and one O2- atom to form a mixture of distorted corner and edge-sharing SnN5O octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Sn–N bond distances ranging from 2.10–2.24 Å. The Sn–O bond length is 2.43 Å. In the sixteenth Sn4+ site, Sn4+ is bonded to four N3- and two O2- atoms to form distorted SnN4O2 octahedra that share corners with six SnN3O3 octahedra, edges with five SnN4O2 octahedra, and an edgeedge with one SnN4O2 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Sn–N bond distances ranging from 2.12–2.22 Å. There are one shorter (2.18 Å) and one longer (2.35 Å) Sn–O bond lengths. There are sixteen inequivalent N3- sites. In the first N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the second N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with five NSn4 tetrahedra, corners with five OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the third N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 trigonal pyramids, and edges with two OSn4 trigonal pyramids. In the fourth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the fifth N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to four Sn4+ atoms. In the sixth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with five OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the seventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the eighth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with six NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the ninth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the tenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the eleventh N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with four NSn4 tetrahedra, a cornercorner with one NSn4 trigonal pyramid, corners with six OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one NSn4 trigonal pyramid. In the twelfth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 trigonal pyramids that share corners with five NSn4 tetrahedra, corners with five OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and edges with two NSn4 trigonal pyramids. In the thirteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, edges with two NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. In the fourteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and edges with two OSn4 trigonal pyramids. In the fifteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with three NSn4 tetrahedra, corners with four NSn4 trigonal pyramids, corners with four OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one OSn4 trigonal pyramid, and edges with two NSn4 trigonal pyramids. In the sixteenth N3- site, N3- is bonded to four Sn4+ atoms to form distorted NSn4 tetrahedra that share corners with four NSn4 tetrahedra, corners with two OSn4 trigonal pyramids, corners with six NSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, and an edgeedge with one OSn4 trigonal pyramid. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with three NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, an edgeedge with one NSn4 tetrahedra, an edgeedge with one NSn4 trigonal pyramid, and an edgeedge with one OSn4 trigonal pyramid. In the second O2- site, O2- is bonded to four Sn4+ atoms to form distorted OSn4 trigonal pyramids that share corners with six NSn4 tetrahedra, corners with two NSn4 trigonal pyramids, corners with three OSn4 trigonal pyramids, edges with two

36 MATERIALS SCIENCE↗