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DOE OSTI2020

Materials Data on Na5Si51 by Materials Project

(Na)3Na2Si51 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of twelve sodium molecules and one Na2Si51 framework. In the Na2Si51 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.38 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.38 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.39 Å. There are thirty inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.36 Å) and three longer (2.37 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are two shorter (2.37 Å) and two longer (2.38 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two Na and four Si atoms. All Si–Si bond lengths are 2.38 Å. In the eighth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.36 Å. In the tenth Si site, Si is bonded in a 6-coordinate geometry to two Na and four Si atoms. In the eleventh Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. In the twelfth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are two shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the fourteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the eighteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the nineteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.36 Å. In the twentieth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Si–Si bond lengths. In the twenty-first Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. Both Si–Si bond lengths are 2.36 Å. In the twenty-second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.36 Å. In the twenty-third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.36 Å. In the twenty-fourth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.41 Å. In the twenty-fifth Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. The Si–Si bond length is 2.41 Å. In the twenty-sixth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. The Si–Si bond length is 2.41 Å. In the twenty-seventh Si site, Si is bonded in a tetrahedral geometry to four Si atoms. The Si–Si bond length is 2.40 Å. In the twenty-eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.41 Å. In the twenty-ninth Si site, Si is bonded in a tetrahedral geometry to four Si atoms. In the thirtieth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce14Si11Ni6 by Materials Project

Ce14Ni6Si11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.90 Å) and one longer (2.93 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.03–3.16 Å. In the second Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.06–3.25 Å. In the third Ce site, Ce is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.81 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.16 Å. In the fourth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 2.99–3.55 Å. In the fifth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.13–3.18 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.24 Å. In the sixth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.85 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.18 Å. In the seventh Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.93 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.09 Å. In the eighth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.12–3.20 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.24 Å. In the ninth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (2.94 Å) and one longer (2.95 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.02–3.05 Å. In the tenth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.85 Å) and one longer (2.86 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.00–3.17 Å. In the eleventh Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.86 Å. There are a spread of Ce–Si bond distances ranging from 3.05–3.15 Å. In the twelfth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.87 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.18 Å. In the thirteenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (3.01 Å) and one longer (3.02 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.17 Å. In the fourteenth Ce site, Ce is bonded to six Ni and six Si atoms to form CeSi6Ni6 cuboctahedra that share edges with two equivalent CeSi8Ni4 cuboctahedra and faces with three CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.11–3.21 Å. There are a spread of Ce–Si bond distances ranging from 3.07–3.16 Å. In the fifteenth Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.85 Å. There are a spread of Ce–Si bond distances ranging from 3.06–3.16 Å. In the sixteenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.15 Å. In the seventeenth Ce site, Ce is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. There are one shorter (2.94 Å) and one longer (2.96 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.02–3.06 Å. In the eighteenth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.88 Å. There are a spread of Ce–Si bond distances ranging from 3.01–3.19 Å. In the nineteenth Ce site, Ce is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Ce–Ni bond length is 2.93 Å. There are a spread of Ce–Si bond distances ranging from 3.02–3.11 Å. In the twentieth Ce site, Ce is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing CeSi8Ni4 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.10–3.12 Å. There are a spread of Ce–Si bond distances ranging from 3.11–3.17 Å. In the twenty-first Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 2.99–3.17 Å. In the twenty-second Ce site, Ce is bonded to six Ni and six Si atoms to form a mixture of edge and face-sharing CeSi6Ni6 cuboctahedra. There are a spread of Ce–Ni bond distances ranging from 3.13–3.20 Å. There are a spread of Ce–Si bond distances ranging from 3.07–3.17 Å. In the twenty-third Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Ce–Ni bond lengths are 2.88 Å. There are a spread of Ce–Si bond distances ranging from 2.99–3.16 Å. In the twenty-fourth Ce site, Ce is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.82 Å) and one longer (2.89 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.01–3.15 Å. In the twenty-fifth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.00–3.58 Å. In the twenty-sixth Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.92 Å) and one longer (2.93 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.03–3.16 Å. In the twenty-seventh Ce site, Ce is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.84 Å) and one longer (2.85 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.07–3.25 Å. In the twenty-eighth Ce site, Ce is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing CeSi8Ni4 cuboctahedra. There are three shorter (3.12 Å) and one longer (3.13 Å) Ce–Ni bond lengths. There are a spread of Ce–Si bond distances ranging from 3.13–3.19 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.39–2.43 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.40 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.37 Å. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.37 Å. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are one shorter (2.36 Å) and two longer (2.39 Å) Ni–Si bond lengths. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.36 Å. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. All Ni–Si bond lengths are 2.42 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.41–2.43 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.31–2.38 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.39–2.44 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.42 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to six Ce and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.35–2.43 Å. There are twenty-two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.45 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.43 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the ninth Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the tenth Si site, Si is bonded in a 9-coordinate geometry to six Ce, two Ni, and one Si atom. The Si–Si bond length is 2.45 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce, one Ni, and one Si atom. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the nineteenth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two Ni atoms. In the twentieth Si site, Si is bonded in a 9-coordinate geometry to seven Ce and two equivalent Ni atoms. In the twenty-first Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom. In the twenty-second Si site, Si is bonded in a 9-coordinate geometry to eight Ce and one Ni atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr14Si11Ni6 by Materials Project

Pr14Ni6Si11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-eight inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.96 Å. There are a spread of Pr–Si bond distances ranging from 3.08–3.29 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 3.00 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.18 Å. In the third Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.92 Å. There are a spread of Pr–Si bond distances ranging from 3.08–3.32 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.92 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.11–3.21 Å. In the fifth Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.07 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.13 Å. In the sixth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.22–3.26 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.20 Å. In the seventh Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.08 Å. There are three shorter (3.12 Å) and three longer (3.13 Å) Pr–Si bond lengths. In the eighth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.93 Å. There are a spread of Pr–Si bond distances ranging from 3.09–3.34 Å. In the ninth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.90 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.21 Å. In the tenth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.26 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.30 Å. In the eleventh Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.97 Å) and one longer (2.98 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.13–3.24 Å. In the twelfth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.93 Å. There are a spread of Pr–Si bond distances ranging from 3.08–3.34 Å. In the thirteenth Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ni and four Si atoms. There are one shorter (2.96 Å) and one longer (2.97 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 2.99–3.31 Å. In the fourteenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.98 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.23 Å. In the fifteenth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.26 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.30 Å. In the sixteenth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 3.00 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.18 Å. In the seventeenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.88 Å. There are four shorter (3.15 Å) and one longer (3.35 Å) Pr–Si bond lengths. In the eighteenth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.08–3.33 Å. In the nineteenth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.90 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.20 Å. In the twentieth Pr site, Pr is bonded in a 6-coordinate geometry to two equivalent Ni and four Si atoms. Both Pr–Ni bond lengths are 2.96 Å. There are a spread of Pr–Si bond distances ranging from 2.99–3.31 Å. In the twenty-first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.88 Å. There are four shorter (3.15 Å) and one longer (3.35 Å) Pr–Si bond lengths. In the twenty-second Pr site, Pr is bonded in a 7-coordinate geometry to two Ni and five Si atoms. There are one shorter (2.88 Å) and one longer (2.91 Å) Pr–Ni bond lengths. There are a spread of Pr–Si bond distances ranging from 3.11–3.22 Å. In the twenty-third Pr site, Pr is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing PrSi8Ni4 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.23 Å. There are a spread of Pr–Si bond distances ranging from 3.20–3.24 Å. In the twenty-fourth Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.05 Å. There are a spread of Pr–Si bond distances ranging from 3.04–3.32 Å. In the twenty-fifth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.95 Å. There are a spread of Pr–Si bond distances ranging from 3.06–3.28 Å. In the twenty-sixth Pr site, Pr is bonded to six Ni and six Si atoms to form PrSi6Ni6 cuboctahedra that share edges with two equivalent PrSi8Ni4 cuboctahedra and faces with three PrSi6Ni6 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.20–3.27 Å. There are a spread of Pr–Si bond distances ranging from 3.13–3.20 Å. In the twenty-seventh Pr site, Pr is bonded to four Ni and eight Si atoms to form a mixture of edge and face-sharing PrSi8Ni4 cuboctahedra. There are a spread of Pr–Ni bond distances ranging from 3.21–3.23 Å. There are a spread of Pr–Si bond distances ranging from 3.19–3.22 Å. In the twenty-eighth Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.06 Å. There are a spread of Pr–Si bond distances ranging from 3.04–3.33 Å. There are twelve inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.40–2.48 Å. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.40–2.48 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.45 Å) and two longer (2.50 Å) Ni–Si bond lengths. In the fourth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.40 Å) and two longer (2.47 Å) Ni–Si bond lengths. In the fifth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.41 Å. In the sixth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.39 Å) and two longer (2.47 Å) Ni–Si bond lengths. In the seventh Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.40 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.42 Å. In the ninth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.47 Å. In the tenth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.36–2.47 Å. In the eleventh Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.29–2.39 Å. In the twelfth Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.46 Å) and two longer (2.50 Å) Ni–Si bond lengths. There are twenty-two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.52 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.52 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.54 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to six Pr, two Ni, and one Si atom. The Si–Si bond length is 2.52 Å. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to seven Pr and one Ni atom. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to seven Pr and one Ni atom. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the nineteenth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the twentieth Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the twenty-first Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms. In the twenty-second Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdAl6Si30(N15O)3 by Materials Project

NdAl6Si30(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd is bonded in a 7-coordinate geometry to seven N atoms. There are a spread of Nd–N bond distances ranging from 2.37–2.70 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.78–1.85 Å. The Al–O bond length is 1.90 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.91 Å. The Al–O bond length is 1.89 Å. In the third Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.88 Å. The Al–O bond length is 1.89 Å. In the fourth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.86 Å. In the fifth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.93 Å. In the sixth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.88 Å. There are thirty inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.82 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. The Si–O bond length is 1.75 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There is two shorter (1.72 Å) and one longer (1.79 Å) Si–N bond length. The Si–O bond length is 1.72 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There is two shorter (1.70 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.85 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.80 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There is two shorter (1.71 Å) and two longer (1.78 Å) Si–N bond length. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.79 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.83 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.80 Å. In the twelfth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.78 Å) Si–N bond length. In the thirteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Si–N bond length. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the fifteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the sixteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the eighteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.84 Å. In the twentieth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.80 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the twenty-second Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. All Si–N bond lengths are 1.76 Å. In the twenty-third Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.81 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the twenty-sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the twenty-eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.79 Å. In the twenty-ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the thirtieth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.82 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the third N site, N is bonded in a distorted trigonal planar geometry to one Nd and three Si atoms. In the fourth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the fifth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the sixth N site, N is bonded in a 4-coordinate geometry to one Nd, two Al, and one Si atom. In the seventh N site, N is bonded in a trigonal planar geometry to three Si atoms. In the eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the ninth N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eleventh N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the fourteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the eighteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the nineteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twentieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-first N site, N is bonded in a 4-coordinate geometry to one Nd and three Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-sixth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-seventh N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-eighth N site, N is bonded in a distorted trigonal planar geometry to one Nd and three Si atoms. In the twenty-ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirtieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-fourth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-fifth N site, N is bonded to one Nd, one Al, and two Si atoms to form NNdAlSi2 tetrahedra that share a cornercorner with one NNdAl2Si tetrahedra and a cornercorner with one NNdAlSi2 trigonal pyramid. In the thirty-sixth N site, N is bonded to one Nd, one Al, and two Si atoms to form dist

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl6Si30(N15O)3 by Materials Project

YAl6Si30(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.31–2.68 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.84 Å. The Al–O bond length is 1.89 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.88 Å. The Al–O bond length is 1.89 Å. In the third Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.92 Å. The Al–O bond length is 1.89 Å. In the fourth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.84–1.86 Å. In the fifth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.93 Å. In the sixth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.88 Å. There are thirty inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.82 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.74 Å. The Si–O bond length is 1.75 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. The Si–O bond length is 1.71 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There is two shorter (1.70 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.86 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.80 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.79 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.82 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. In the twelfth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is three shorter (1.76 Å) and one longer (1.78 Å) Si–N bond length. In the thirteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.76 Å) and two longer (1.77 Å) Si–N bond length. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the fifteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the sixteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.81 Å. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the eighteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.84 Å. In the twentieth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.79 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the twenty-second Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Si–N bond length. In the twenty-third Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.81 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the twenty-seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the twenty-eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the twenty-ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.79 Å. In the thirtieth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.82 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fifth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the sixth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the seventh N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eighth N site, N is bonded in a 4-coordinate geometry to one Y, two Al, and one Si atom. In the ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the eleventh N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the eighteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the nineteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twentieth N site, N is bonded to one Y and three Si atoms to form distorted corner-sharing NYSi3 trigonal pyramids. In the twenty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-sixth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-seventh N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the twenty-eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirtieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-third N site, N is bonded to one Y, one Al, and two Si atoms to form NYAlSi2 tetrahedra that share a cornercorner with one NYAl2Si tetrahedra and corners with two NYAlSi2 trigonal pyramids. In the thirty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirty-fifth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-sixth N site, N is bonded to o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Si51 by Materials Project

(Na)3Na4Si51 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional and consists of twelve sodium molecules and one Na4Si51 framework. In the Na4Si51 framework, there are three inequivalent Na sites. In the first Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.39 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.20–3.40 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.20–3.39 Å. There are twenty-seven inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to three Na and four Si atoms. There are one shorter (2.37 Å) and three longer (2.39 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.39 Å. In the third Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.41 Å. In the fourth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.40 Å. In the fifth Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.41 Å. In the sixth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the seventh Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.40 Å. In the eighth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.41 Å. In the ninth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.38 Å. In the tenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. Both Si–Si bond lengths are 2.37 Å. In the eleventh Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are two shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. All Si–Si bond lengths are 2.37 Å. In the thirteenth Si site, Si is bonded in a 4-coordinate geometry to two Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.38 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.38 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifteenth Si site, Si is bonded in a tetrahedral geometry to four Si atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.39 Å) and one longer (2.41 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the eighteenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the nineteenth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.38 Å. In the twentieth Si site, Si is bonded in a 4-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.37 Å. In the twenty-first Si site, Si is bonded in a 7-coordinate geometry to three Na and four Si atoms. In the twenty-second Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. In the twenty-third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. In the twenty-fourth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. The Si–Si bond length is 2.39 Å. In the twenty-fifth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Na and four Si atoms. In the twenty-sixth Si site, Si is bonded in a 6-coordinate geometry to two Na and four Si atoms. The Si–Si bond length is 2.39 Å. In the twenty-seventh Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22(Cu3Si2)7 by Materials Project

Li22(Cu3Si2)7 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are twenty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.56–2.76 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Cu+1.24+ and three Si+3.43- atoms. There are a spread of Li–Cu bond distances ranging from 2.53–2.57 Å. There are one shorter (2.58 Å) and two longer (2.62 Å) Li–Si bond lengths. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.71–2.88 Å. In the fourth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge and corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.79–2.88 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.70–3.06 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.82 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–3.06 Å. In the eighth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.76–2.85 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.75–2.96 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.76–2.88 Å. In the eleventh Li1+ site, Li1+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.97 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–3.08 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form distorted corner-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.74–2.85 Å. In the fourteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.79–2.91 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.69–2.95 Å. In the sixteenth Li1+ site, Li1+ is bonded to four Si+3.43- atoms to form a mixture of distorted edge, corner, and face-sharing LiSi4 trigonal pyramids. There are a spread of Li–Si bond distances ranging from 2.81–2.92 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.77–2.97 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.67–2.82 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.74–2.97 Å. In the twentieth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to two Cu+1.24+ and three Si+3.43- atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Li–Cu bond lengths. There are a spread of Li–Si bond distances ranging from 2.62–2.68 Å. In the twenty-first Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.78–2.87 Å. In the twenty-second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Li–Si bond distances ranging from 2.57–2.71 Å. There are twenty-one inequivalent Cu+1.24+ sites. In the first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.38 Å. In the second Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.36–2.50 Å. In the third Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.43–2.50 Å. In the fourth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.36 Å) and one longer (2.42 Å) Cu–Si bond lengths. In the fifth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.43 Å. In the sixth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the seventh Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.47 Å. In the eighth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.32–2.49 Å. In the ninth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.33–2.37 Å. In the tenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.49 Å. In the eleventh Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.31–2.51 Å. In the twelfth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.37 Å) and two longer (2.43 Å) Cu–Si bond lengths. In the thirteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.38 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the fourteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.29–2.43 Å. In the fifteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.38–2.56 Å. In the sixteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to one Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.45 Å. In the seventeenth Cu+1.24+ site, Cu+1.24+ is bonded in a 2-coordinate geometry to two Si+3.43- atoms. There are one shorter (2.35 Å) and one longer (2.39 Å) Cu–Si bond lengths. In the eighteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 6-coordinate geometry to two Li1+ and three Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.34–2.47 Å. In the nineteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 1-coordinate geometry to three Si+3.43- atoms. There are one shorter (2.36 Å) and two longer (2.44 Å) Cu–Si bond lengths. In the twentieth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.30–2.55 Å. In the twenty-first Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four Si+3.43- atoms. There are a spread of Cu–Si bond distances ranging from 2.35–2.48 Å. There are fourteen inequivalent Si+3.43- sites. In the first Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu5 cuboctahedra and faces with seven SiLi7Cu4Si cuboctahedra. In the second Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to five Li1+, two Cu+1.24+, and three Si+3.43- atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.71 Å. In the third Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. The Si–Si bond length is 2.73 Å. In the fourth Si+3.43- site, Si+3.43- is bonded to seven Li1+, four Cu+1.24+, and one Si+3.43- atom to form distorted SiLi7Cu4Si cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi7Cu4Si cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. The Si–Si bond length is 2.65 Å. In the fifth Si+3.43- site, Si+3.43- is bonded to six Li1+ and six Cu+1.24+ atoms to form distorted SiLi6Cu6 cuboctahedra that share corners with four SiLi7Cu4Si cuboctahedra, an edgeedge with one SiLi6Cu5Si cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the sixth Si+3.43- site, Si+3.43- is bonded in a 2-coordinate geometry to three Li1+, two Cu+1.24+, and three Si+3.43- atoms. The Si–Si bond length is 2.74 Å. In the seventh Si+3.43- site, Si+3.43- is bonded to five Li1+, six Cu+1.24+, and one Si+3.43- atom to form distorted SiLi5Cu6Si cuboctahedra that share corners with three SiLi7Cu5 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eighth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share corners with five SiLi6Cu6 cuboctahedra and faces with five SiLi7Cu5 cuboctahedra. In the ninth Si+3.43- site, Si+3.43- is bonded to six Li1+, five Cu+1.24+, and one Si+3.43- atom to form a mixture of distorted edge, corner, and face-sharing SiLi6Cu5Si cuboctahedra. In the tenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form distorted SiLi7Cu5 cuboctahedra that share a cornercorner with one SiLi6Cu6 cuboctahedra, edges with two SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra. In the eleventh Si+3.43- site, Si+3.43- is bonded to eight Li1+ and four Cu+1.24+ atoms to form distorted SiLi8Cu4 cuboctahedra that share corners with two SiLi6Cu6 cuboctahedra, edges with two equivalent SiLi8Cu4 cuboctahedra, and faces with six SiLi6Cu6 cuboctahedra. In the twelfth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to six Li1+, five Cu+1.24+, and one Si+3.43- atom. In the thirteenth Si+3.43- site, Si+3.43- is bonded in a 12-coordinate geometry to seven Li1+, four Cu+1.24+, and one Si+3.43- atom. In the fourteenth Si+3.43- site, Si+3.43- is bonded to seven Li1+ and five Cu+1.24+ atoms to form SiLi7Cu5 cuboctahedra that share corners with three SiLi6Cu6 cuboctahedra, an edgeedge with one SiLi7Cu5 cuboctahedra, and faces with four SiLi6Cu6 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al79(Fe13Si9)2 by Materials Project

Al79(Fe13Si9)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are thirteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.45–2.56 Å. All Fe–Si bond lengths are 2.28 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.46–2.56 Å. There are a spread of Fe–Si bond distances ranging from 2.26–2.29 Å. In the third Fe site, Fe is bonded in a 9-coordinate geometry to six Al and three Si atoms. There are a spread of Fe–Al bond distances ranging from 2.41–2.58 Å. There are a spread of Fe–Si bond distances ranging from 2.28–2.31 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.46–2.63 Å. The Fe–Si bond length is 2.34 Å. In the fifth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.65 Å. The Fe–Si bond length is 2.34 Å. In the sixth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.64 Å. The Fe–Si bond length is 2.34 Å. In the seventh Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.64 Å. The Fe–Si bond length is 2.34 Å. In the eighth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.60 Å. The Fe–Si bond length is 2.34 Å. In the ninth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.66 Å. The Fe–Si bond length is 2.34 Å. In the tenth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.62 Å. The Fe–Si bond length is 2.34 Å. In the eleventh Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.45–2.65 Å. The Fe–Si bond length is 2.34 Å. In the twelfth Fe site, Fe is bonded in a 10-coordinate geometry to nine Al and one Si atom. There are a spread of Fe–Al bond distances ranging from 2.40–2.65 Å. The Fe–Si bond length is 2.35 Å. In the thirteenth Fe site, Fe is bonded in a cuboctahedral geometry to twelve Al atoms. There are a spread of Fe–Al bond distances ranging from 2.63–2.71 Å. There are forty inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.75 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are three shorter (2.66 Å) and three longer (2.73 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 3-coordinate geometry to three Fe and six Al atoms. There are a spread of Al–Al bond distances ranging from 2.66–2.76 Å. In the fourth Al site, Al is bonded in a 5-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.75 Å) and one longer (2.95 Å) Al–Al bond lengths. There are one shorter (2.62 Å) and one longer (2.82 Å) Al–Si bond lengths. In the fifth Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.62 Å) and one longer (2.82 Å) Al–Si bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.64 Å) and one longer (2.75 Å) Al–Si bond lengths. In the seventh Al site, Al is bonded in a 11-coordinate geometry to three Fe, three Al, and two Si atoms. There are one shorter (2.73 Å) and one longer (3.08 Å) Al–Al bond lengths. There are one shorter (2.61 Å) and one longer (2.81 Å) Al–Si bond lengths. In the eighth Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.75 Å. There are one shorter (2.63 Å) and one longer (2.81 Å) Al–Si bond lengths. In the ninth Al site, Al is bonded in a 11-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.86 Å. There are one shorter (2.66 Å) and one longer (2.74 Å) Al–Si bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to three Fe, six Al, and two Si atoms. There are a spread of Al–Al bond distances ranging from 2.73–3.02 Å. There are one shorter (2.64 Å) and one longer (2.79 Å) Al–Si bond lengths. In the eleventh Al site, Al is bonded in a 5-coordinate geometry to three Fe, two Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.62 Å) and one longer (2.81 Å) Al–Si bond lengths. In the twelfth Al site, Al is bonded in a 5-coordinate geometry to three Fe, three Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.63 Å) and one longer (2.79 Å) Al–Si bond lengths. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, four Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.87 Å. The Al–Si bond length is 2.79 Å. In the fourteenth Al site, Al is bonded in a 12-coordinate geometry to three Fe, four Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.87 Å. The Al–Si bond length is 2.78 Å. In the fifteenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.83 Å) Al–Al bond lengths. The Al–Si bond length is 2.75 Å. In the sixteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.87 Å. The Al–Si bond length is 2.79 Å. In the seventeenth Al site, Al is bonded in a 12-coordinate geometry to three Fe, eight Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.83 Å. The Al–Si bond length is 2.79 Å. In the eighteenth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and one Si atom. There are one shorter (2.79 Å) and one longer (2.85 Å) Al–Al bond lengths. The Al–Si bond length is 2.73 Å. In the nineteenth Al site, Al is bonded in a 4-coordinate geometry to three Fe, five Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.86 Å. The Al–Si bond length is 2.75 Å. In the twentieth Al site, Al is bonded in a 12-coordinate geometry to three Fe, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.62–2.85 Å. The Al–Si bond length is 2.78 Å. In the twenty-first Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and one Si atom. There are one shorter (2.80 Å) and one longer (2.85 Å) Al–Al bond lengths. The Al–Si bond length is 2.76 Å. In the twenty-second Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are two shorter (2.67 Å) and one longer (2.94 Å) Al–Al bond lengths. There are one shorter (2.66 Å) and two longer (2.74 Å) Al–Si bond lengths. In the twenty-third Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.67–2.93 Å. There are a spread of Al–Si bond distances ranging from 2.65–2.74 Å. In the twenty-fourth Al site, Al is bonded in a 12-coordinate geometry to two Fe, three Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.79–3.08 Å. There are one shorter (2.62 Å) and two longer (2.71 Å) Al–Si bond lengths. In the twenty-fifth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.67 Å) and one longer (2.94 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.64–2.75 Å. In the twenty-sixth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. There are one shorter (2.66 Å) and one longer (2.93 Å) Al–Al bond lengths. There are one shorter (2.65 Å) and two longer (2.74 Å) Al–Si bond lengths. In the twenty-seventh Al site, Al is bonded in a 2-coordinate geometry to two Fe, two Al, and three Si atoms. There are one shorter (2.77 Å) and one longer (2.89 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.62–2.72 Å. In the twenty-eighth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. The Al–Al bond length is 2.94 Å. There are a spread of Al–Si bond distances ranging from 2.65–2.75 Å. In the twenty-ninth Al site, Al is bonded in a 11-coordinate geometry to three Fe, five Al, and three Si atoms. The Al–Al bond length is 2.94 Å. There are a spread of Al–Si bond distances ranging from 2.64–2.75 Å. In the thirtieth Al site, Al is bonded in a 12-coordinate geometry to two Fe, two Al, and three Si atoms. There are one shorter (2.80 Å) and one longer (2.88 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.61–2.72 Å. In the thirty-first Al site, Al is bonded in a cuboctahedral geometry to twelve Al atoms. In the thirty-second Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. There are one shorter (2.65 Å) and one longer (2.66 Å) Al–Al bond lengths. The Al–Si bond length is 2.80 Å. In the thirty-third Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. Both Al–Al bond lengths are 2.66 Å. The Al–Si bond length is 2.81 Å. In the thirty-fourth Al site, Al is bonded in a 3-coordinate geometry to three Fe, seven Al, and one Si atom. There are one shorter (2.64 Å) and one longer (2.65 Å) Al–Al bond lengths. The Al–Si bond length is 2.87 Å. In the thirty-fifth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Al bond length is 2.66 Å. The Al–Si bond length is 2.81 Å. In the thirty-sixth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Al bond length is 2.63 Å. The Al–Si bond length is 2.81 Å. In the thirty-seventh Al site, Al is bonded in a 3-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Al bond length is 2.67 Å. The Al–Si bond length is 2.86 Å. In the thirty-eighth Al site, Al is bonded in a 4-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Si bond length is 2.80 Å. In the thirty-ninth Al site, Al is bonded in a 4-coordinate geometry to three Fe, five Al, and one Si atom. The Al–Si bond length is 2.82 Å. In the fortieth Al site, Al is bonded in a 10-coordinate geometry to three Fe, six Al, and one Si atom. The Al–Si bond length is 2.85 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.48 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. In the third Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.45 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.48 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. In the sixth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.47 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven Al, and one Si atom. The Si–Si bond length is 2.49 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to two Fe, seven

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YAl6Si30(N15O)3 by Materials Project

YAl6Si30(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Y is bonded in a 7-coordinate geometry to six N and one O atom. There are a spread of Y–N bond distances ranging from 2.33–2.80 Å. The Y–O bond length is 2.75 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O trigonal pyramids that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.78–1.86 Å. The Al–O bond length is 1.98 Å. In the second Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.92 Å. In the third Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra, corners with six SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Al–N bond distances ranging from 1.84–1.88 Å. In the fourth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.88 Å. In the fifth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN3O tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.87 Å. In the sixth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN4 tetrahedra, corners with five SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There is one shorter (1.83 Å) and three longer (1.84 Å) Al–N bond length. There are thirty inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra, corners with six SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.68–1.75 Å. The Si–O bond length is 1.82 Å. In the second Si site, Si is bonded to three N and one O atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.72 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.83 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.73 Å. The Si–O bond length is 1.84 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.74 Å. The Si–O bond length is 1.83 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.73 Å. The Si–O bond length is 1.85 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra, corners with five SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra, corners with six SiN4 tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.71–1.83 Å. In the tenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.77 Å) Si–N bond length. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There is one shorter (1.72 Å) and three longer (1.77 Å) Si–N bond length. In the twelfth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the thirteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.77 Å. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the fifteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.79 Å. In the sixteenth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.77 Å) Si–N bond length. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra, corners with six SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the eighteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There is two shorter (1.70 Å) and two longer (1.78 Å) Si–N bond length. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the twentieth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.80 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. In the twenty-second Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.86 Å. In the twenty-third Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.66–1.83 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.85 Å. In the twenty-sixth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.76 Å. The Si–O bond length is 1.82 Å. In the twenty-seventh Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN4 tetrahedra, corners with five SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.68–1.79 Å. The Si–O bond length is 1.82 Å. In the twenty-eighth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There is one shorter (1.69 Å) and two longer (1.75 Å) Si–N bond length. The Si–O bond length is 1.81 Å. In the twenty-ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra, corners with six SiN3O tetrahedra, and a cornercorner with one AlN3O trigonal pyramid. There are a spread of Si–N bond distances ranging from 1.70–1.82 Å. In the thirtieth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fifth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventh N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eighth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eleventh N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourteenth N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the eighteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the nineteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twentieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-first N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twenty-third N site, N is bonded to one Y, two Al, and one Si atom to form distorted NYAl2Si trigonal pyramids that share a cornercorner with one NYSi3 tetrahedra, a cornercorner with one NYSi3 trigonal pyramid, and an edgeedge with one NYAl3 trigonal pyramid. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twenty-sixth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-seventh N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twen

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Li5Al7Si29O72 by Materials Project

Na2Li5Al7Si29O72 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.65 Å. In the second Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.53 Å. There are five inequivalent Li sites. In the first Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.12 Å. In the second Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the third Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.85–2.13 Å. In the fourth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.06 Å. In the fifth Li site, Li is bonded in a trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.09 Å. There are seven inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.79 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.84 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.83 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. There are twenty-nine inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.71 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.66 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the twelfth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the thirteenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourteenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifteenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the sixteenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the seventeenth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.63 Å) and one longer (1.64 Å) Si–O bond length. In the eighteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.56–1.73 Å. In the nineteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the twentieth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the twenty-first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the twenty-second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. In the twenty-third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. In the twenty-fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the twenty-fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the twenty-sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. In the twenty-seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the twenty-eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the twenty-ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Al and one Si atom. In the second O site, O is bonded in a linear geometry to one Al and one Si atom. In the third O site, O is bonded in a linear geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a trigonal planar geometry to one Li and two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a trigonal planar geometry to one Li and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a linear geometry to two Si atoms. In the twenty-first O site, O is bonded in a linear geometry to one Al and one Si atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-third O site, O is bonded in a linear geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a linear geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a linear geometry to two Si atoms. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to one Li and two Si atoms. In the twenty-eighth O site, O is bonded in a trigonal planar geometry to one Li, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirty-first O site, O is bonded in a trigonal planar geometry to one Li and two Si atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Si atoms. In the thirty-third O site, O is bonded in a linear geometry to two Si atoms. In the thirty-fourth O site, O is bonded in a trigonal planar geometry to one Li and two Si atoms. In the thirty-fifth O site, O is bonded in a trigonal planar geometry to one Li and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2Al9Si27(N15O)3 by Materials Project

Y2Al9Si27(N15O)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 7-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.35–2.71 Å. In the second Y site, Y is bonded in a 1-coordinate geometry to seven N atoms. There are a spread of Y–N bond distances ranging from 2.20–2.69 Å. There are nine inequivalent Al sites. In the first Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.84 Å. The Al–O bond length is 1.92 Å. In the second Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with eight SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.92 Å. In the third Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.93 Å. In the fourth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.81–1.91 Å. The Al–O bond length is 1.86 Å. In the fifth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.92 Å. The Al–O bond length is 1.87 Å. In the sixth Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.80–1.87 Å. The Al–O bond length is 2.02 Å. In the seventh Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.82–1.93 Å. In the eighth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.79–1.94 Å. In the ninth Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.83–1.86 Å. There are twenty-seven inequivalent Si sites. In the first Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.75 Å. The Si–O bond length is 1.75 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. The Si–O bond length is 1.71 Å. In the third Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.81 Å. The Si–O bond length is 1.79 Å. In the fourth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.73 Å. The Si–O bond length is 1.82 Å. In the fifth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with four AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.75 Å. The Si–O bond length is 1.76 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN3O tetrahedra and corners with four SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.82 Å. In the eighth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with four AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.66–1.81 Å. In the ninth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.80 Å. In the tenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.68–1.80 Å. In the eleventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.80 Å. In the twelfth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.78 Å. In the thirteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the fourteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.82 Å. In the fifteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the sixteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the seventeenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.86 Å. In the eighteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.79 Å. In the nineteenth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.76–1.79 Å. In the twentieth Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.77 Å. In the twenty-first Si site, Si is bonded to four N atoms to form corner-sharing SiN4 tetrahedra. There is two shorter (1.75 Å) and two longer (1.80 Å) Si–N bond length. In the twenty-second Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.75–1.80 Å. In the twenty-third Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN3O tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.82 Å. In the twenty-fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.81 Å. In the twenty-fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with three AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.80 Å. In the twenty-sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.81 Å. In the twenty-seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN3O tetrahedra and corners with six SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.74–1.79 Å. There are forty-five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the third N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the fifth N site, N is bonded in a 3-coordinate geometry to one Y and three Si atoms. In the sixth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the seventh N site, N is bonded in a 4-coordinate geometry to one Y, two Al, and one Si atom. In the eighth N site, N is bonded in a distorted trigonal planar geometry to one Y, one Al, and two Si atoms. In the ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the tenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eleventh N site, N is bonded in a trigonal non-coplanar geometry to one Al and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the fourteenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the fifteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the sixteenth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the seventeenth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the eighteenth N site, N is bonded to one Y and three Si atoms to form distorted corner-sharing NYSi3 trigonal pyramids. In the nineteenth N site, N is bonded in a 4-coordinate geometry to one Y, one Al, and two Si atoms. In the twentieth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-first N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-second N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-third N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the twenty-fourth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-fifth N site, N is bonded in a distorted trigonal planar geometry to one Y and three Si atoms. In the twenty-sixth N site, N is bonded in a 3-coordinate geometry to one Y, one Al, and two Si atoms. In the twenty-seventh N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-eighth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the twenty-ninth N site, N is bonded in a trigonal planar geometry to three Si atoms. In the thirtieth N site, N is bonded in a trigonal planar geometry to one Al and two Si atoms. In the thirty-first N site, N is bonded to one Y, two Al, and one Si atom to form corner-sharing NYAl2Si tetrahedra. In the thirty-second N site, N is bonded to one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Si92 by Materials Project

K15Si92 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of K–Si bond distances ranging from 3.32–3.41 Å. In the second K site, K is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of K–Si bond distances ranging from 3.31–3.41 Å. In the third K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of K–Si bond distances ranging from 3.49–3.66 Å. In the fourth K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of K–Si bond distances ranging from 3.49–3.66 Å. In the fifth K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. In the sixth K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are eight shorter (3.49 Å) and four longer (3.66 Å) K–Si bond lengths. In the seventh K site, K is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of K–Si bond distances ranging from 3.49–3.66 Å. There are twenty inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to four K and four Si atoms. All Si–Si bond lengths are 2.42 Å. In the second Si site, Si is bonded to four K and four Si atoms to form a mixture of distorted edge and corner-sharing SiK4Si4 tetrahedra. All Si–Si bond lengths are 2.41 Å. In the third Si site, Si is bonded to four K and four Si atoms to form a mixture of distorted edge and corner-sharing SiK4Si4 tetrahedra. There are three shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to four K and four Si atoms to form a mixture of distorted edge and corner-sharing SiK4Si4 tetrahedra. All Si–Si bond lengths are 2.41 Å. In the fifth Si site, Si is bonded in a distorted body-centered cubic geometry to four K and four Si atoms. All Si–Si bond lengths are 2.42 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.47 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. Both Si–Si bond lengths are 2.39 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.47 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the eleventh Si site, Si is bonded in a 6-coordinate geometry to two equivalent K and four Si atoms. There are two shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.46 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded in a 6-coordinate geometry to two equivalent K and four Si atoms. There are two shorter (2.38 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to three K and four Si atoms. There are two shorter (2.39 Å) and one longer (2.47 Å) Si–Si bond lengths. In the sixteenth Si site, Si is bonded in a 6-coordinate geometry to two equivalent K and four Si atoms. There are two shorter (2.38 Å) and one longer (2.46 Å) Si–Si bond lengths. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to one K and four Si atoms. The Si–Si bond length is 2.34 Å. In the eighteenth Si site, Si is bonded in a 8-coordinate geometry to one K and four Si atoms. The Si–Si bond length is 2.33 Å. In the nineteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the twentieth Si site, Si is bonded in a 8-coordinate geometry to one K and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm8Al53Si17Ru12 by Materials Project

Sm8Ru12Al53Si17 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sm sites. In the first Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.16–3.23 Å. All Sm–Si bond lengths are 2.99 Å. In the second Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.15–3.24 Å. There are one shorter (2.98 Å) and two longer (2.99 Å) Sm–Si bond lengths. In the third Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.13–3.25 Å. All Sm–Si bond lengths are 2.98 Å. In the fourth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.26 Å. There are a spread of Sm–Si bond distances ranging from 2.97–2.99 Å. In the fifth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.25 Å. All Sm–Si bond lengths are 2.97 Å. In the sixth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.24 Å. There are a spread of Sm–Si bond distances ranging from 2.97–2.99 Å. In the seventh Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.15–3.24 Å. There are a spread of Sm–Si bond distances ranging from 2.97–2.99 Å. In the eighth Sm site, Sm is bonded in a 12-coordinate geometry to nine Al and three Si atoms. There are a spread of Sm–Al bond distances ranging from 3.14–3.24 Å. There are two shorter (2.98 Å) and one longer (2.99 Å) Sm–Si bond lengths. There are twelve inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.47–2.63 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.46–2.63 Å. In the third Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.45–2.63 Å. In the fourth Ru site, Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are a spread of Ru–Al bond distances ranging from 2.47–2.62 Å. In the fifth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.63 Å. The Ru–Si bond length is 2.40 Å. In the sixth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.60–2.62 Å. The Ru–Si bond length is 2.39 Å. In the seventh Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.64 Å. The Ru–Si bond length is 2.40 Å. In the eighth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.63 Å. The Ru–Si bond length is 2.40 Å. In the ninth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.58–2.62 Å. The Ru–Si bond length is 2.39 Å. In the tenth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.59–2.65 Å. The Ru–Si bond length is 2.40 Å. In the eleventh Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.60–2.62 Å. The Ru–Si bond length is 2.39 Å. In the twelfth Ru site, Ru is bonded in a 9-coordinate geometry to eight Al and one Si atom. There are a spread of Ru–Al bond distances ranging from 2.58–2.63 Å. The Ru–Si bond length is 2.41 Å. There are fifty-three inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and one Si atom. The Al–Si bond length is 2.59 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and one Si atom. The Al–Al bond length is 2.75 Å. The Al–Si bond length is 2.58 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and one Si atom. The Al–Si bond length is 2.58 Å. In the fourth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are two shorter (2.75 Å) and two longer (2.90 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.58–2.77 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. Both Al–Al bond lengths are 2.74 Å. There are one shorter (2.58 Å) and one longer (2.91 Å) Al–Si bond lengths. In the sixth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. There are one shorter (2.75 Å) and one longer (2.77 Å) Al–Al bond lengths. There are one shorter (2.60 Å) and one longer (2.86 Å) Al–Si bond lengths. In the seventh Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. Both Al–Al bond lengths are 2.75 Å. There are a spread of Al–Si bond distances ranging from 2.59–2.81 Å. In the eighth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.76–2.92 Å. There are a spread of Al–Si bond distances ranging from 2.59–2.80 Å. In the ninth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and three Si atoms. The Al–Al bond length is 2.77 Å. There are a spread of Al–Si bond distances ranging from 2.60–2.77 Å. In the tenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.90 Å. There are a spread of Al–Si bond distances ranging from 2.59–2.77 Å. In the eleventh Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. Both Al–Al bond lengths are 2.76 Å. There are a spread of Al–Si bond distances ranging from 2.58–2.79 Å. In the twelfth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.57–2.88 Å. In the thirteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.59–2.82 Å. In the fourteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, three Al, and three Si atoms. There are one shorter (2.73 Å) and one longer (2.74 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.58–2.89 Å. In the fifteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. Both Al–Al bond lengths are 2.74 Å. There are a spread of Al–Si bond distances ranging from 2.58–2.86 Å. In the sixteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and two Si atoms. The Al–Al bond length is 2.74 Å. There are one shorter (2.59 Å) and one longer (2.88 Å) Al–Si bond lengths. In the seventeenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and three Si atoms. The Al–Al bond length is 2.73 Å. There are a spread of Al–Si bond distances ranging from 2.58–2.83 Å. In the eighteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, one Al, and two Si atoms. The Al–Al bond length is 2.75 Å. There are one shorter (2.59 Å) and one longer (2.88 Å) Al–Si bond lengths. In the nineteenth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, four Al, and three Si atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.59–2.75 Å. In the twentieth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. Both Al–Al bond lengths are 2.75 Å. There are one shorter (2.59 Å) and one longer (2.89 Å) Al–Si bond lengths. In the twenty-first Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and two Si atoms. Both Al–Al bond lengths are 2.76 Å. There are one shorter (2.60 Å) and one longer (2.86 Å) Al–Si bond lengths. In the twenty-second Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and two Si atoms. There are one shorter (2.58 Å) and one longer (2.83 Å) Al–Si bond lengths. In the twenty-third Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, two Al, and one Si atom. Both Al–Al bond lengths are 2.77 Å. The Al–Si bond length is 2.60 Å. In the twenty-fourth Al site, Al is bonded in a 3-coordinate geometry to one Sm, two Ru, and two Si atoms. There are one shorter (2.58 Å) and one longer (2.88 Å) Al–Si bond lengths. In the twenty-fifth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, three Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.61–2.90 Å. The Al–Si bond length is 2.64 Å. In the twenty-sixth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, two Al, and one Si atom. The Al–Al bond length is 2.91 Å. The Al–Si bond length is 2.64 Å. In the twenty-seventh Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, two Al, and one Si atom. There are one shorter (2.61 Å) and one longer (2.91 Å) Al–Al bond lengths. The Al–Si bond length is 2.66 Å. In the twenty-eighth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, two Al, and one Si atom. The Al–Al bond length is 2.91 Å. The Al–Si bond length is 2.66 Å. In the twenty-ninth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, and one Si atom. The Al–Si bond length is 2.65 Å. In the thirtieth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.62 Å) and one longer (2.90 Å) Al–Al bond lengths. The Al–Si bond length is 2.65 Å. In the thirty-first Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. Both Al–Al bond lengths are 2.90 Å. The Al–Si bond length is 2.65 Å. In the thirty-second Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, three Al, and one Si atom. There are one shorter (2.61 Å) and one longer (2.92 Å) Al–Al bond lengths. The Al–Si bond length is 2.65 Å. In the thirty-third Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.61 Å) and two longer (2.91 Å) Al–Al bond lengths. The Al–Si bond length is 2.66 Å. In the thirty-fourth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, three Al, and one Si atom. The Al–Al bond length is 2.94 Å. The Al–Si bond length is 2.65 Å. In the thirty-fifth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. The Al–Al bond length is 2.61 Å. The Al–Si bond length is 2.66 Å. In the thirty-sixth Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.62 Å) and one longer (2.89 Å) Al–Al bond lengths. The Al–Si bond length is 2.65 Å. In the thirty-seventh Al site, Al is bonded in a 3-coordinate geometry to two Sm, two Ru, five Al, and one Si atom. There are one shorter (2.62 Å) and one longer (2.91 Å) Al–Al bond lengths. The Al–Si bond length is 2.66 Å. In the thirty-eighth Al site, Al is bonded in a 3-coordina

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd5Si4 by Materials Project

Gd5Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Gd sites. In the first Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 3.07–3.16 Å. In the second Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 3.09–3.18 Å. In the third Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 3.09–3.18 Å. In the fourth Gd site, Gd is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Gd–Si bond distances ranging from 3.08–3.73 Å. In the fifth Gd site, Gd is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Gd–Si bond distances ranging from 3.08–3.73 Å. In the sixth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 3.08–3.18 Å. In the seventh Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 3.07–3.16 Å. In the eighth Gd site, Gd is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Gd–Si bond distances ranging from 3.08–3.73 Å. In the ninth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.88–3.05 Å. In the tenth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.90–3.05 Å. In the eleventh Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.88–3.06 Å. In the twelfth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.89–3.06 Å. In the thirteenth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.88–3.06 Å. In the fourteenth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.89–3.06 Å. In the fifteenth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.91–3.04 Å. In the sixteenth Gd site, Gd is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Gd–Si bond distances ranging from 2.88–3.06 Å. In the seventeenth Gd site, Gd is bonded to six Si atoms to form distorted corner-sharing GdSi6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Gd–Si bond distances ranging from 2.95–3.32 Å. In the eighteenth Gd site, Gd is bonded to six Si atoms to form distorted corner-sharing GdSi6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Gd–Si bond distances ranging from 2.96–3.31 Å. In the nineteenth Gd site, Gd is bonded to six Si atoms to form distorted corner-sharing GdSi6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Gd–Si bond distances ranging from 2.95–3.34 Å. In the twentieth Gd site, Gd is bonded to six Si atoms to form distorted corner-sharing GdSi6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are a spread of Gd–Si bond distances ranging from 2.94–3.33 Å. There are sixteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Gd and one Si atom. The Si–Si bond length is 2.49 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Gd and one Si atom. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Gd and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. In the ninth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. The Si–Si bond length is 2.50 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. The Si–Si bond length is 2.51 Å. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. In the fifteenth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to eight Gd and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.67–3.21 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.11 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.92 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.21 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.01 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.09 Å. In the seventh Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.92 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.18 Å. In the ninth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.05 Å. In the tenth Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.14 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.87 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.86 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.76 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.78 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.94 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.49 Å) and one longer (2.70 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.48 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to two Mg and seven Si atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.77 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. Both Si–Si bond lengths are 2.71 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.64 Å. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. The Si–Si bond length is 2.55 Å. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 11-coordinate geometry to four Mg and seven Si atoms. The Si–Si bond length is 2.86 Å. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. The Si–Si bond length is 2.51 Å. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.54 Å. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.13 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.08 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.20 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.18 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.00 Å. In the seventh Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.09 Å. In the eighth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.12 Å. In the ninth Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.03 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.11 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.76 Å. In the second Si site, Si is bonded in a 1-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.92 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.87 Å. In the fourth Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.50 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are one shorter (2.52 Å) and one longer (2.74 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.53 Å) and one longer (2.64 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.55 Å. In the eighth Si site, Si is bonded in a 1-coordinate geometry to two Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.70 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.50 Å) and one longer (2.61 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.84 Å. In the eleventh Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. There are one shorter (2.45 Å) and one longer (2.48 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 2-coordinate geometry to two Mg and five Si atoms. The Si–Si bond length is 2.64 Å. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.62 Å. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.50 Å. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.62 Å. In the eighteenth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSi68 by Materials Project

Na(Si)68 is Moissanite-6H-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional and consists of three sodium molecules and one Si framework. In the Si framework, there are twenty-three inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.37 Å) and one longer (2.39 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.37 Å. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.37 Å. In the seventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.38 Å) and one longer (2.39 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. The Si–Si bond length is 2.38 Å. In the eleventh Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.35 Å. In the thirteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.36 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.35 Å. In the fifteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.35 Å. In the sixteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the seventeenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the eighteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the nineteenth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the twentieth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the twenty-first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. All Si–Si bond lengths are 2.37 Å. In the twenty-second Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. In the twenty-third Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to two Mg and seven Si atoms. There are one shorter (3.02 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–3.25 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.26 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.01 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.00 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.25 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.16 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.17 Å. In the tenth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.01 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.88 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.50 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.74 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.71 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.62 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.63 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.48 Å) and one longer (2.60 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.39 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.50 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.80 Å. In the thirteenth Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.47 Å) and one longer (2.80 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.57 Å. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.54 Å. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.

36 MATERIALS SCIENCE↗