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DOE OSTI2020

Materials Data on Pr3(Sn3Pd2)2 by Materials Project

Pr3(Pd2Sn3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.49–3.67 Å. There are a spread of Pr–Sn bond distances ranging from 3.41–3.74 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.44–3.54 Å. There are a spread of Pr–Sn bond distances ranging from 3.45–3.76 Å. In the third Pr site, Pr is bonded in a 12-coordinate geometry to six Pd and nine Sn atoms. There are a spread of Pr–Pd bond distances ranging from 3.35–3.62 Å. There are a spread of Pr–Sn bond distances ranging from 3.29–3.73 Å. There are four inequivalent Pd sites. In the first Pd site, Pd is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.65–2.88 Å. In the second Pd site, Pd is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.62–2.77 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to four Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.61–2.75 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to four Pr and five Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.68–2.78 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Pr, three Pd, and one Sn atom. The Sn–Sn bond length is 3.07 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to four Pr and four Pd atoms. In the third Sn site, Sn is bonded in a 4-coordinate geometry to four Pr and four Pd atoms. In the fourth Sn site, Sn is bonded in a 3-coordinate geometry to six Pr and three Pd atoms. In the fifth Sn site, Sn is bonded in a distorted trigonal planar geometry to five Pr and three Pd atoms. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Pr, three equivalent Pd, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YSn3 by Materials Project

YSn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded to twelve Sn atoms to form YSn12 cuboctahedra that share corners with four equivalent YSn12 cuboctahedra, corners with two equivalent SnY4Sn square pyramids, and faces with four equivalent YSn12 cuboctahedra. There are a spread of Y–Sn bond distances ranging from 3.15–3.48 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Y–Sn bond distances ranging from 3.17–3.37 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.14 Å. In the second Sn site, Sn is bonded to four equivalent Y and one Sn atom to form distorted SnY4Sn square pyramids that share corners with two equivalent YSn12 cuboctahedra, corners with four equivalent SnY4Sn square pyramids, and edges with four equivalent SnY4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Y and seven Sn atoms. There are four shorter (3.14 Å) and two longer (3.29 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Y and four Sn atoms. Both Sn–Sn bond lengths are 3.33 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Y and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Y and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho7Co6Sn23 by Materials Project

Ho7Co6Sn23 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six equivalent Co and twelve Sn atoms. All Ho–Co bond lengths are 3.44 Å. All Ho–Sn bond lengths are 3.36 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Ho–Co bond lengths are 3.18 Å. There are a spread of Ho–Sn bond distances ranging from 3.09–3.41 Å. Co is bonded in a 9-coordinate geometry to three Ho 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 6-coordinate geometry to six equivalent Sn atoms. All Sn–Sn bond lengths are 2.99 Å. In the second Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Ho, three equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.94 Å. In the third Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Ho and one Sn atom. In the fourth Sn site, Sn is bonded in a 2-coordinate geometry to three Ho and two equivalent Co atoms. In the fifth Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Ho, one Co, and one Sn atom. The Sn–Sn bond length is 3.20 Å. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to three Ho, two equivalent Co, and two Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn5(Mo3S4)12 by Materials Project

Sn5(Mo3S4)12 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eighteen inequivalent Mo sites. In the first Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the second Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the third Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the fourth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the fifth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the sixth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the seventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the eighth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In the ninth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.56 Å. In the tenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the eleventh Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the twelfth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the thirteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In the fourteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the fifteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the sixteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.52 Å. In the seventeenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the eighteenth Mo site, Mo is bonded to five S atoms to form a mixture of distorted edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight S atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.12 Å. In the second Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight S atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.12 Å. In the third Sn site, Sn is bonded in a distorted body-centered cubic geometry to eight S atoms. There are a spread of Sn–S bond distances ranging from 2.76–3.12 Å. There are twenty-four inequivalent S sites. In the first S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the second S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the third S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fourth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fifth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the sixth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the seventh S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the eighth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the ninth S site, S is bonded in a 3-coordinate geometry to three Mo atoms. In the tenth S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the eleventh S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twelfth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the thirteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fourteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the fifteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the sixteenth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the seventeenth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the eighteenth S site, S is bonded in a 4-coordinate geometry to three Mo and one Sn atom. In the nineteenth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twentieth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twenty-first S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the twenty-second S site, S is bonded in a 4-coordinate geometry to four Mo atoms. In the twenty-third S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom. In the twenty-fourth S site, S is bonded in a 5-coordinate geometry to four Mo and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy7Co6Sn23 by Materials Project

Dy7Co6Sn23 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded in a 12-coordinate geometry to six equivalent Co and twelve Sn atoms. All Dy–Co bond lengths are 3.44 Å. There are six shorter (3.37 Å) and six longer (3.39 Å) Dy–Sn bond lengths. In the second Dy site, Dy is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Dy–Co bond lengths are 3.18 Å. There are a spread of Dy–Sn bond distances ranging from 3.09–3.42 Å. Co is bonded in a 9-coordinate geometry to three Dy and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.59–2.80 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three Dy and two equivalent Co atoms. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Dy, three equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.98 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 2.99 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Dy, one Co, and one Sn atom. The Sn–Sn bond length is 3.20 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Dy and one Sn atom. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to three Dy, two equivalent Co, and two Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er7Co6Sn23 by Materials Project

Er7Co6Sn23 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Er–Co bond lengths are 3.17 Å. There are a spread of Er–Sn bond distances ranging from 3.08–3.41 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to six equivalent Co and twelve Sn atoms. All Er–Co bond lengths are 3.43 Å. There are six shorter (3.35 Å) and six longer (3.38 Å) Er–Sn bond lengths. Co is bonded in a 9-coordinate geometry to three Er and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.59–2.78 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Er, three equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Sn–Sn bond lengths are 2.99 Å. In the third Sn site, Sn is bonded in a 7-coordinate geometry to three Er, two equivalent Co, and two Sn atoms. The Sn–Sn bond length is 3.20 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Er, one Co, and one Sn atom. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to three Er and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Er and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YNiSn2 by Materials Project

YNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Y–Ni bond distances ranging from 3.27–3.46 Å. There are a spread of Y–Sn bond distances ranging from 3.12–3.20 Å. In the second Y site, Y is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Y–Ni bond lengths are 3.11 Å. There are a spread of Y–Sn bond distances ranging from 3.16–3.52 Å. In the third Y site, Y is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.17 Å) and two longer (3.28 Å) Y–Ni bond lengths. There are a spread of Y–Sn bond distances ranging from 3.17–3.58 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Y and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.75 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Y and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.77 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Y and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.66 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Y, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Y and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Y and two Ni atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Y and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Y, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Y and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdSn3 by Materials Project

GdSn3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 5-coordinate geometry to nine Sn atoms. There are a spread of Gd–Sn bond distances ranging from 3.19–3.85 Å. In the second Gd site, Gd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Gd–Sn bond distances ranging from 3.27–3.66 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Gd and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to four Gd and six Sn atoms. There are four shorter (3.25 Å) and two longer (3.31 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Gd and four equivalent Sn atoms. In the fourth Sn site, Sn is bonded in a distorted rectangular see-saw-like geometry to four equivalent Gd and two equivalent Sn atoms. In the fifth Sn site, Sn is bonded in a 7-coordinate geometry to two equivalent Gd and five Sn atoms. All Sn–Sn bond lengths are 3.24 Å. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to three Gd and four equivalent Sn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuNiSn2 by Materials Project

LuNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.06 Å) and two longer (3.18 Å) Lu–Ni bond lengths. There are a spread of Lu–Sn bond distances ranging from 3.11–3.58 Å. In the second Lu site, Lu is bonded in a 11-coordinate geometry to three Ni and nine Sn atoms. There are two shorter (3.01 Å) and one longer (3.48 Å) Lu–Ni bond lengths. There are a spread of Lu–Sn bond distances ranging from 3.10–3.49 Å. In the third Lu site, Lu is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Lu–Ni bond distances ranging from 3.28–3.47 Å. There are a spread of Lu–Sn bond distances ranging from 3.08–3.17 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 7-coordinate geometry to three Lu and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.82 Å. In the second Ni site, Ni is bonded in a 10-coordinate geometry to five Lu and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.67 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Lu and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.73 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Lu, three Ni, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to four Lu and one Ni atom. In the third Sn site, Sn is bonded in a 8-coordinate geometry to four Lu, three equivalent Ni, and one Sn atom. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to six Lu and three Ni atoms. In the fifth Sn site, Sn is bonded in a 2-coordinate geometry to four Lu and two Ni atoms. In the sixth Sn site, Sn is bonded in a 4-coordinate geometry to four Lu and three Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmNiSn2 by Materials Project

TmNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Tm–Ni bond distances ranging from 3.25–3.50 Å. There are a spread of Tm–Sn bond distances ranging from 3.08–3.17 Å. In the second Tm site, Tm is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Tm–Ni bond lengths are 3.02 Å. There are a spread of Tm–Sn bond distances ranging from 3.13–3.49 Å. In the third Tm site, Tm is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.12 Å) and two longer (3.19 Å) Tm–Ni bond lengths. There are a spread of Tm–Sn bond distances ranging from 3.11–3.56 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Tm and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.74 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Tm and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.48–2.78 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to four Tm and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Tm, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tm and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Tm and two Ni atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to four Tm and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Tm, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Tm and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNiSn2 by Materials Project

ErNiSn2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Er–Ni bond distances ranging from 3.27–3.50 Å. There are a spread of Er–Sn bond distances ranging from 3.10–3.18 Å. In the second Er site, Er is bonded in a 11-coordinate geometry to three Ni and nine Sn atoms. There are two shorter (3.06 Å) and one longer (3.50 Å) Er–Ni bond lengths. There are a spread of Er–Sn bond distances ranging from 3.13–3.53 Å. In the third Er site, Er is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.11 Å) and two longer (3.25 Å) Er–Ni bond lengths. There are a spread of Er–Sn bond distances ranging from 3.11–3.57 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Er and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.75 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Er and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.50–2.80 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Er and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.67 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Er, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Er and three Ni atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Er and two Ni atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Er and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Er, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Er and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Mn12GaSn11 by Materials Project

Zr2Mn12GaSn11 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to three equivalent Ga and five Sn atoms to form distorted ZrGa3Sn5 hexagonal bipyramids that share corners with three equivalent GaZr3Mn6Sn3 cuboctahedra, corners with three equivalent SnZr3Mn6Ga3 cuboctahedra, edges with three equivalent GaZr3Mn6Sn3 cuboctahedra, edges with three equivalent SnZr3Mn6Ga3 cuboctahedra, and edges with six equivalent ZrGa3Sn5 hexagonal bipyramids. There are one shorter (3.10 Å) and two longer (3.11 Å) Zr–Ga bond lengths. There are a spread of Zr–Sn bond distances ranging from 2.92–3.11 Å. In the second Zr site, Zr is bonded to eight Sn atoms to form edge-sharing ZrSn8 hexagonal bipyramids. There are a spread of Zr–Sn bond distances ranging from 2.95–3.11 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to one Ga and five Sn atoms. The Mn–Ga bond length is 2.63 Å. There are a spread of Mn–Sn bond distances ranging from 2.67–2.80 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.71–2.78 Å. In the third Mn site, Mn is bonded in a 12-coordinate geometry to one Ga and five Sn atoms. The Mn–Ga bond length is 2.63 Å. There are a spread of Mn–Sn bond distances ranging from 2.67–2.80 Å. In the fourth Mn site, Mn is bonded in a 12-coordinate geometry to six Sn atoms. There are a spread of Mn–Sn bond distances ranging from 2.71–2.79 Å. Ga is bonded to three equivalent Zr, six Mn, and three equivalent Sn atoms to form distorted GaZr3Mn6Sn3 cuboctahedra that share corners with three equivalent SnZr3Mn6Ga3 cuboctahedra, corners with three equivalent ZrGa3Sn5 hexagonal bipyramids, edges with six equivalent GaZr3Mn6Sn3 cuboctahedra, edges with three equivalent ZrGa3Sn5 hexagonal bipyramids, and faces with three equivalent SnZr3Mn6Ga3 cuboctahedra. There are one shorter (3.10 Å) and two longer (3.11 Å) Ga–Sn bond lengths. There are seven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Mn atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Mn atoms. In the third Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six Mn atoms. In the fourth Sn site, Sn is bonded to three equivalent Zr, six Mn, and three equivalent Ga atoms to form distorted SnZr3Mn6Ga3 cuboctahedra that share corners with three equivalent GaZr3Mn6Sn3 cuboctahedra, corners with three equivalent ZrGa3Sn5 hexagonal bipyramids, edges with six equivalent SnZr3Mn6Ga3 cuboctahedra, edges with three equivalent ZrGa3Sn5 hexagonal bipyramids, and faces with three equivalent GaZr3Mn6Sn3 cuboctahedra. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to three equivalent Zr and six Mn atoms. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to one Zr and six Mn atoms. In the seventh Sn site, Sn is bonded in a 7-coordinate geometry to one Zr and six Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoNiSn2 by Materials Project

HoNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Ho–Ni bond distances ranging from 3.27–3.50 Å. There are a spread of Ho–Sn bond distances ranging from 3.11–3.19 Å. In the second Ho site, Ho is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Ho–Ni bond lengths are 3.05 Å. There are a spread of Ho–Sn bond distances ranging from 3.14–3.51 Å. In the third Ho site, Ho is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.14 Å) and two longer (3.22 Å) Ho–Ni bond lengths. There are a spread of Ho–Sn bond distances ranging from 3.13–3.58 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Ho and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.75 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Ho and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.49–2.79 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to four Ho and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.54–2.69 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Ho, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Ho and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Ho and two Ni atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to four Ho and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Ho, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Ho and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbNiSn2 by Materials Project

TbNiSn2 is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Tb sites. In the first Tb site, Tb is bonded in a 8-coordinate geometry to six Ni and eight Sn atoms. There are a spread of Tb–Ni bond distances ranging from 3.30–3.48 Å. There are a spread of Tb–Sn bond distances ranging from 3.13–3.20 Å. In the second Tb site, Tb is bonded in a 11-coordinate geometry to three Ni and nine Sn atoms. There are two shorter (3.09 Å) and one longer (3.53 Å) Tb–Ni bond lengths. There are a spread of Tb–Sn bond distances ranging from 3.16–3.52 Å. In the third Tb site, Tb is bonded in a 1-coordinate geometry to four Ni and nine Sn atoms. There are two shorter (3.16 Å) and two longer (3.26 Å) Tb–Ni bond lengths. There are a spread of Tb–Sn bond distances ranging from 3.16–3.59 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 10-coordinate geometry to five Tb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.76 Å. In the second Ni site, Ni is bonded in a 7-coordinate geometry to three Tb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.51–2.79 Å. In the third Ni site, Ni is bonded in a 10-coordinate geometry to five Tb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.53–2.68 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Tb, three equivalent Ni, and one Sn atom. The Sn–Sn bond length is 3.03 Å. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Tb and three Ni atoms. In the third Sn site, Sn is bonded in a 6-coordinate geometry to four Tb and two Ni atoms. In the fourth Sn site, Sn is bonded in a 7-coordinate geometry to four Tb and three Ni atoms. In the fifth Sn site, Sn is bonded in a 8-coordinate geometry to four Tb, three Ni, and one Sn atom. In the sixth Sn site, Sn is bonded in a 2-coordinate geometry to four Tb and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnSn3(PO4)6 by Materials Project

Li6MnSn3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.11–2.46 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.63 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.12–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.55 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.66 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.57 Å. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.09–2.37 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.10 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.13 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.40–2.51 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–36°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 8–43°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–40°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sn+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Sn+3.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Mn2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Li1+, one Mn2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6CrSn3(PO4)6 by Materials Project

Li6CrSn3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.48 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.06–2.63 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.63 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.73 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.42 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.51 Å. Cr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cr–O bond distances ranging from 2.06–2.52 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.09 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.15 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.36–2.57 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–45°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–42°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sn+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Sn+3.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Cr2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Li1+, one Cr2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6VSn3(PO4)6 by Materials Project

Li6VSn3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.13–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.62 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.47 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.53 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.61 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.55 Å. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.14–2.24 Å. There are three inequivalent Sn+2.67+ sites. In the first Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.09 Å. In the second Sn+2.67+ site, Sn+2.67+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.03–2.13 Å. In the third Sn+2.67+ site, Sn+2.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.39–2.52 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–52°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–52°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–42°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one VO6 octahedra, and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 17–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sn+2.67+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+2.67+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+2.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+2.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+2.67+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+2.67+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Sn+2.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+2.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded to three Li1+, one V4+, and one P5+ atom to form distorted face-sharing OLi3VP trigonal bipyramids. In the twelfth O2- site, O2- is bonded in a linear geometry to one Sn+2.67+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Sn+2.67+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+2.67+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+2.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded to three Li1+, one V4+, and one P5+ atom to form distorted face-sharing OLi3VP trigonal bipyramids. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+2.67+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+2.67+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.67+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded to three Li1+, one V4+, and one P5+ atom to form distorted face-sharing OLi3VP trigonal bipyramids. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.67+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+2.67+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6FeSn3(PO4)6 by Materials Project

Li6FeSn3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.12–2.44 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.07–2.58 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one SnO6 octahedra. There are a spread of Li–O bond distances ranging from 2.11–2.50 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.57 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.60 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.04–2.50 Å. Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.07–2.35 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.01–2.09 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six PO4 tetrahedra and a faceface with one LiO6 octahedra. There are a spread of Sn–O bond distances ranging from 2.04–2.14 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sn–O bond distances ranging from 2.39–2.51 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–51°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–44°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 14–40°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Sn+3.33+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn+3.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a linear geometry to one Sn+3.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Sn+3.33+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Li1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sn+3.33+, and one P5+ atom.

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