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DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form MgSi5 trigonal bipyramids that share corners with five MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, edges with two equivalent MgSi6 octahedra, edges with five MgSi4 tetrahedra, and edges with three MgSi5 trigonal bipyramids. There are four shorter (2.87 Å) and one longer (3.00 Å) Mg–Si bond lengths. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.06 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.06 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.94–3.03 Å. In the fifth Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form distorted MgSi5 trigonal bipyramids that share corners with two equivalent MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, edges with two equivalent MgSi4 tetrahedra, and edges with three MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.76–2.93 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.03 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.10 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.06 Å. In the ninth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with two equivalent MgSi6 octahedra, corners with seven MgSi4 tetrahedra, an edgeedge with one MgSi6 octahedra, an edgeedge with one MgSi4 tetrahedra, and edges with four MgSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 27°. There are a spread of Mg–Si bond distances ranging from 2.74–2.79 Å. In the tenth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with two equivalent MgSi6 octahedra, corners with four MgSi4 tetrahedra, corners with three equivalent MgSi5 trigonal bipyramids, edges with two equivalent MgSi6 octahedra, edges with two equivalent MgSi4 tetrahedra, and an edgeedge with one MgSi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mg–Si bond distances ranging from 2.73–2.80 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six Si+2.40- atoms to form distorted MgSi6 octahedra that share corners with seven MgSi4 tetrahedra, edges with two equivalent MgSi6 octahedra, edges with four MgSi4 tetrahedra, and edges with two equivalent MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.86–3.08 Å. In the twelfth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form distorted MgSi4 tetrahedra that share corners with three equivalent MgSi6 octahedra, corners with five MgSi4 tetrahedra, corners with four MgSi5 trigonal bipyramids, an edgeedge with one MgSi6 octahedra, edges with three MgSi4 tetrahedra, and edges with two equivalent MgSi5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of Mg–Si bond distances ranging from 2.69–2.77 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are one shorter (2.42 Å) and two longer (2.54 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are one shorter (2.41 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to nine Mg2+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.43 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.51 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+2.40- atoms. Both Si–Si bond lengths are 2.57 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to five Mg2+ and two equivalent Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a distorted q6 geometry to five Mg2+ and four Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to nine Mg2+ atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to eight Mg2+ and one Si+2.40- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form distorted MgSi5 square pyramids that share corners with three equivalent MgSi6 octahedra, corners with two equivalent MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, an edgeedge with one MgSi6 octahedra, edges with two equivalent MgSi5 square pyramids, edges with six MgSi4 tetrahedra, and an edgeedge with one MgSi5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Mg–Si bond distances ranging from 2.89–3.05 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.11 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.13 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.01 Å. In the fifth Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form distorted MgSi5 trigonal bipyramids that share corners with two equivalent MgSi5 square pyramids, corners with two equivalent MgSi4 tetrahedra, an edgeedge with one MgSi5 square pyramid, edges with two equivalent MgSi4 tetrahedra, and edges with two equivalent MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.69–2.95 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.07 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–2.87 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.05 Å. In the ninth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with two equivalent MgSi6 octahedra, corners with seven MgSi4 tetrahedra, edges with two equivalent MgSi5 square pyramids, edges with two MgSi4 tetrahedra, and edges with two equivalent MgSi5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are one shorter (2.66 Å) and three longer (2.71 Å) Mg–Si bond lengths. In the tenth Mg2+ site, Mg2+ is bonded to six Si+2.40- atoms to form distorted MgSi6 octahedra that share corners with three equivalent MgSi5 square pyramids, corners with four MgSi4 tetrahedra, edges with two equivalent MgSi6 octahedra, an edgeedge with one MgSi5 square pyramid, and edges with four MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.79–3.01 Å. In the eleventh Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with two equivalent MgSi6 octahedra, corners with seven MgSi4 tetrahedra, edges with two equivalent MgSi6 octahedra, edges with two equivalent MgSi5 square pyramids, and edges with two MgSi4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Mg–Si bond distances ranging from 2.58–2.73 Å. In the twelfth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with two equivalent MgSi5 square pyramids, corners with eight MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, edges with two equivalent MgSi6 octahedra, edges with two equivalent MgSi5 square pyramids, and edges with two MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.69–2.76 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.33–2.49 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+2.40- atoms. There are one shorter (2.33 Å) and one longer (2.41 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to nine Mg2+ atoms. In the fourth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.48 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si+2.40- atom. The Si–Si bond length is 2.50 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to eight Mg2+ and one Si+2.40- atom. In the seventh Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to seven Mg2+ and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.40 Å. In the eighth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to nine Mg2+ atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Si4 by Materials Project

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.90–3.00 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.90 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.10 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.07 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.87 Å. In the sixth 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 2.82–3.02 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.98 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.91 Å. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.97 Å. In the tenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.91 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.98 Å. In the twelfth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Si atoms. There are one shorter (2.82 Å) and one longer (2.92 Å) Mg–Si bond lengths. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.99 Å. In the fourteenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.86 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 2-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.43 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Si4 by Materials Project

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.89–3.08 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.06 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.89 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 2.81–3.19 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to two Si atoms. There are one shorter (2.90 Å) and one longer (2.98 Å) Mg–Si bond lengths. In the sixth 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 2.85–3.03 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.07 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.87 Å. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.93 Å. In the tenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.84 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.03 Å. In the twelfth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Si atoms. There are one shorter (2.82 Å) and one longer (3.02 Å) Mg–Si bond lengths. In the thirteenth Mg site, Mg is bonded in a 1-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.07 Å. In the fourteenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–2.95 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.49 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.50 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4In9Si14 by Materials Project

K4In9Si14 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Si+1.14- atoms. There are a spread of K–Si bond distances ranging from 3.62–3.66 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Si+1.14- atoms. There are six shorter (3.61 Å) and two longer (3.63 Å) K–Si bond lengths. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Si+1.14- atoms. There are six shorter (3.62 Å) and two longer (3.63 Å) K–Si bond lengths. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to three Si+1.14- atoms. There are two shorter (3.64 Å) and one longer (3.72 Å) K–Si bond lengths. There are five inequivalent In+1.33+ sites. In the first In+1.33+ site, In+1.33+ is bonded in a tetrahedral geometry to four Si+1.14- atoms. All In–Si bond lengths are 2.67 Å. In the second In+1.33+ site, In+1.33+ is bonded in a trigonal non-coplanar geometry to three Si+1.14- atoms. There are two shorter (2.66 Å) and one longer (2.70 Å) In–Si bond lengths. In the third In+1.33+ site, In+1.33+ is bonded in a trigonal non-coplanar geometry to three Si+1.14- atoms. There are a spread of In–Si bond distances ranging from 2.66–2.69 Å. In the fourth In+1.33+ site, In+1.33+ is bonded in a trigonal non-coplanar geometry to three Si+1.14- atoms. There are two shorter (2.67 Å) and one longer (2.69 Å) In–Si bond lengths. In the fifth In+1.33+ site, In+1.33+ is bonded in a trigonal non-coplanar geometry to three Si+1.14- atoms. There are a spread of In–Si bond distances ranging from 2.65–2.72 Å. There are ten inequivalent Si+1.14- sites. In the first Si+1.14- site, Si+1.14- is bonded in a tetrahedral geometry to four Si+1.14- atoms. All Si–Si bond lengths are 2.46 Å. In the second Si+1.14- site, Si+1.14- is bonded in a tetrahedral geometry to four Si+1.14- atoms. All Si–Si bond lengths are 2.47 Å. In the third Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two K1+, two In+1.33+, and two Si+1.14- atoms. The Si–Si bond length is 2.42 Å. In the fourth Si+1.14- site, Si+1.14- is bonded in a 7-coordinate geometry to three K1+, three In+1.33+, and one Si+1.14- atom. The Si–Si bond length is 2.40 Å. In the fifth Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two equivalent K1+, three In+1.33+, and one Si+1.14- atom. The Si–Si bond length is 2.40 Å. In the sixth Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two K1+, two In+1.33+, and two Si+1.14- atoms. The Si–Si bond length is 2.43 Å. In the seventh Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two K1+, two In+1.33+, and two Si+1.14- atoms. In the eighth Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to three K1+, three In+1.33+, and one Si+1.14- atom. The Si–Si bond length is 2.41 Å. In the ninth Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent In+1.33+, and two Si+1.14- atoms. In the tenth Si+1.14- site, Si+1.14- is bonded in a 6-coordinate geometry to two equivalent K1+, two equivalent In+1.33+, and two Si+1.14- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc5(Re2Si3)4 by Materials Project

Sc5(Re2Si3)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.82–3.15 Å. In the second Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.94 Å. In the third Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.79–3.03 Å. In the fourth Sc3+ site, Sc3+ is bonded in a 8-coordinate geometry to eight Si+3.33- atoms. There are a spread of Sc–Si bond distances ranging from 2.70–2.90 Å. There are six inequivalent Re+3.12+ sites. In the first Re+3.12+ site, Re+3.12+ is bonded in a 7-coordinate geometry to seven Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.39–2.76 Å. In the second Re+3.12+ site, Re+3.12+ is bonded in a distorted hexagonal planar geometry to six Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.48–2.56 Å. In the third Re+3.12+ site, Re+3.12+ is bonded in a 7-coordinate geometry to seven Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.51–2.88 Å. In the fourth Re+3.12+ site, Re+3.12+ is bonded to six Si+3.33- atoms to form a mixture of distorted edge, face, and corner-sharing ReSi6 octahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of Re–Si bond distances ranging from 2.47–2.55 Å. In the fifth Re+3.12+ site, Re+3.12+ is bonded to six Si+3.33- atoms to form distorted corner-sharing ReSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Re–Si bond distances ranging from 2.43–2.66 Å. In the sixth Re+3.12+ site, Re+3.12+ is bonded in a 6-coordinate geometry to six Si+3.33- atoms. There are a spread of Re–Si bond distances ranging from 2.44–2.70 Å. There are nine inequivalent Si+3.33- sites. In the first Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. Both Si–Si bond lengths are 2.63 Å. In the second Si+3.33- site, Si+3.33- is bonded in a 3-coordinate geometry to three Sc3+, four Re+3.12+, and four Si+3.33- atoms. There are a spread of Si–Si bond distances ranging from 2.75–2.79 Å. In the third Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two Si+3.33- atoms. The Si–Si bond length is 2.54 Å. In the fourth Si+3.33- site, Si+3.33- is bonded in a 9-coordinate geometry to three Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. Both Si–Si bond lengths are 2.54 Å. In the fifth Si+3.33- site, Si+3.33- is bonded in a 10-coordinate geometry to four Sc3+, four Re+3.12+, and two Si+3.33- atoms. The Si–Si bond length is 2.78 Å. In the sixth Si+3.33- site, Si+3.33- is bonded in a 1-coordinate geometry to three Sc3+, four Re+3.12+, and two equivalent Si+3.33- atoms. In the seventh Si+3.33- site, Si+3.33- is bonded in a 11-coordinate geometry to two equivalent Sc3+, five Re+3.12+, and four Si+3.33- atoms. Both Si–Si bond lengths are 2.89 Å. In the eighth Si+3.33- site, Si+3.33- is bonded in a 1-coordinate geometry to three Sc3+, four Re+3.12+, and three Si+3.33- atoms. The Si–Si bond length is 2.50 Å. In the ninth Si+3.33- site, Si+3.33- is bonded in a 8-coordinate geometry to two equivalent Sc3+, five Re+3.12+, and one Si+3.33- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si6O13 by Materials Project

(Si24O43)2(O2)9 crystallizes in the monoclinic Pm space group. The structure is three-dimensional and consists of four hydrogen peroxide molecules, one water molecule, and one Si24O43 framework. In the Si24O43 framework, there are twelve inequivalent Si sites. In the first Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the third Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si site, Si is bonded to five O atoms to form SiO5 tetrahedra that share a cornercorner with one SiO4 tetrahedra and an edgeedge with one SiO5 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–2.36 Å. In the fifth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. 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 1.61–1.63 Å. In the eighth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. In the tenth Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the eleventh Si site, Si is bonded in a trigonal non-coplanar geometry to three O atoms. All Si–O bond lengths are 1.64 Å. In the twelfth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are twenty-five inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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 linear geometry to two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to 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 distorted linear geometry to two equivalent Si and one O atom. The O–O bond length is 1.55 Å. 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 bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a linear geometry to two equivalent 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 1-coordinate geometry to two equivalent Si and one O atom. In the eighteenth O site, O is bonded in a linear geometry to two equivalent 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 bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn4Si7 by Materials Project

Mn4Si7 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are sixteen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.90 Å. In the second Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.30–2.56 Å. In the third Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.56 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.32–2.50 Å. In the fifth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.33–2.50 Å. In the sixth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.56 Å. In the seventh Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.36–2.42 Å. In the eighth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.32–2.50 Å. In the ninth Mn3+ site, Mn3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.91 Å. In the tenth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.32–2.50 Å. In the eleventh Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.36–2.42 Å. In the twelfth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.36–2.42 Å. In the thirteenth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.56 Å. In the fourteenth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.37–2.42 Å. In the fifteenth Mn3+ site, Mn3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.90 Å. In the sixteenth Mn3+ site, Mn3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Mn–Si bond distances ranging from 2.29–2.90 Å. There are fourteen inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to five Mn3+ atoms. In the second Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the third Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to five Mn3+ atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to five Mn3+ atoms. In the sixth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the eighth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the ninth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the tenth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the eleventh Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to four Mn3+ atoms. In the twelfth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to five Mn3+ atoms. In the thirteenth Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to five Mn3+ atoms. In the fourteenth Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to four Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs10Si7O9 by Materials Project

Cs10Si7O9 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional. there are ten inequivalent Cs sites. In the first Cs site, Cs is bonded in a 1-coordinate geometry to one Si and one O atom. The Cs–Si bond length is 4.04 Å. The Cs–O bond length is 2.87 Å. In the second Cs site, Cs is bonded in a distorted single-bond geometry to two Si and one O atom. There are one shorter (3.61 Å) and one longer (3.72 Å) Cs–Si bond lengths. The Cs–O bond length is 2.92 Å. In the third Cs site, Cs is bonded in a distorted single-bond geometry to three Si and one O atom. There are a spread of Cs–Si bond distances ranging from 3.71–3.86 Å. The Cs–O bond length is 2.91 Å. In the fourth Cs site, Cs is bonded in a 5-coordinate geometry to one Si and four O atoms. The Cs–Si bond length is 3.64 Å. There are a spread of Cs–O bond distances ranging from 3.01–3.14 Å. In the fifth Cs site, Cs is bonded in a 5-coordinate geometry to one Si and four O atoms. The Cs–Si bond length is 3.67 Å. There are a spread of Cs–O bond distances ranging from 2.98–3.13 Å. In the sixth Cs site, Cs is bonded in a 1-coordinate geometry to one Si and six O atoms. The Cs–Si bond length is 4.04 Å. There are a spread of Cs–O bond distances ranging from 2.94–3.55 Å. In the seventh Cs site, Cs is bonded in a 2-coordinate geometry to four Si and two O atoms. There are a spread of Cs–Si bond distances ranging from 3.82–4.14 Å. There are one shorter (3.03 Å) and one longer (3.11 Å) Cs–O bond lengths. In the eighth Cs site, Cs is bonded in a 1-coordinate geometry to two Si and six O atoms. There are one shorter (3.74 Å) and one longer (4.12 Å) Cs–Si bond lengths. There are a spread of Cs–O bond distances ranging from 2.97–3.46 Å. In the ninth Cs site, Cs is bonded in a 2-coordinate geometry to four Si and three O atoms. There are a spread of Cs–Si bond distances ranging from 3.89–4.02 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.23 Å. In the tenth Cs site, Cs is bonded in a 2-coordinate geometry to three Si and six O atoms. There are a spread of Cs–Si bond distances ranging from 3.91–3.98 Å. There are a spread of Cs–O bond distances ranging from 3.11–3.78 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Cs and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second 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 1.62–1.70 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Cs and three Si atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Cs and three Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.69 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. In the seventh Si site, Si is bonded in a 2-coordinate geometry to five Cs and three Si atoms. In the eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.70 Å) Si–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to three Cs and two Si atoms. In the second O site, O is bonded in a distorted single-bond geometry to three Cs and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Si atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Cs and two equivalent Si atoms. In the sixth O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the seventh O site, O is bonded in a distorted single-bond geometry to five Cs and one Si atom. In the eighth O site, O is bonded in a distorted single-bond geometry to four Cs and one Si atom. In the ninth O site, O is bonded in a distorted single-bond geometry to four Cs and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to three Cs and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa9ScZn9(SiO3)20 by Materials Project

NaCa9ScZn9(SiO3)20 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.79 Å. There are five inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.74 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.75 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.76 Å. In the fifth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. Sc is bonded to six O atoms to form ScO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are four shorter (2.10 Å) and two longer (2.13 Å) Sc–O bond lengths. There are five inequivalent Zn sites. In the first Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra, an edgeedge with one ScO6 octahedra, and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.06–2.28 Å. In the second Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.19 Å. In the third Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ZnO6 octahedra. There are four shorter (2.11 Å) and two longer (2.19 Å) Zn–O bond lengths. In the fourth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two ZnO6 octahedra. There are four shorter (2.11 Å) and two longer (2.19 Å) Zn–O bond lengths. In the fifth Zn site, Zn is bonded to six O atoms to form ZnO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.10–2.19 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–58°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ScO6 octahedra, corners with two equivalent ZnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–61°. There are a spread of Si–O bond distances ranging from 1.60–1.70 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.61–1.70 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–58°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.61–1.71 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Si–O bond distances ranging from 1.60–1.71 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZnO6 octahedra, corners with two equivalent ScO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–57°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms. In the second O site, O is bonded in a distorted T-shaped geometry to one Ca, one Sc, and one Si atom. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, one Sc, one Zn, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, and two Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zn, and one Si atom. In the sixth O site, O is bonded to one Ca, two Zn, and one Si atom to form distorted corner-sharing OCaZn2Si trigonal pyramids. In the seventh O site, O is bonded in a 4-coordinate geometry to one Ca, one Sc, one Zn, and one Si atom. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twelfth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Zn, and one Si atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the eighteenth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the nineteenth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the twentieth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twenty-fourth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the twenty-fifth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the twenty-seventh O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-eighth O site, O is bonded in a 2-coordinate geometry to two Ca and two Si atoms. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Zn, and one Si atom. In the thirtieth O site, O is bonded to one Ca, two Zn, and one Si atom to form a mixture of distorted edge and corner-sharing OCaZn2Si trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Si4 by Materials Project

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.18 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.01 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.88 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.99 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.96 Å. There are a spread of Mg–Si bond distances ranging from 2.66–3.12 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to two Si atoms. There are one shorter (2.72 Å) and one longer (2.94 Å) Mg–Si bond lengths. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.13 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.22 Å. In the eighth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.22 Å. In the ninth Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.16 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–2.97 Å. In the eleventh Mg site, Mg is bonded in a 2-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.13 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.20 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.12 Å. In the fourteenth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.15 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.72 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.63 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.50 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to seven Mg and one Si atom. In the eighth Si site, Si is bonded in a 3-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Si4 by Materials Project

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.85 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.08 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.98 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.01 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.89 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.97 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.97 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.87 Å. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.08 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.91 Å. In the eleventh Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.13 Å. In the twelfth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.82 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.89 Å. In the fourteenth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.83 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.54 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.54 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Si4 by Materials Project

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are two shorter (2.83 Å) and one longer (3.02 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.03 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.95 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.89 Å. In the fifth Mg site, Mg is bonded in a distorted L-shaped geometry to two Si atoms. There are one shorter (2.84 Å) and one longer (3.01 Å) Mg–Si bond lengths. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.17 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.96 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.98 Å. In the ninth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.90 Å. In the tenth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.81 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–2.96 Å. In the twelfth 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 2.79–3.18 Å. In the thirteenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.98 Å. In the fourteenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.46 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.51 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.46 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi9Fe10(SiO3)20 by Materials Project

NaLi9Fe10(SiO3)20 is Esseneite-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.33–2.37 Å. There are five inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.54 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.11–2.53 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.11–2.53 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.11–2.53 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.11–2.53 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.17 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.17 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–58°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–59°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–59°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. 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 corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–60°. There is one shorter (1.61 Å) and three longer (1.65 Å) Si–O bond length. There are thirty inequivalent O sites. In the first O site, O is bonded to one Li, two Fe, and one Si atom to form distorted edge-sharing OLiFe2Si trigonal pyramids. In the second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Li and two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Si atoms. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Fe, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to one Na, one Fe, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Li, two Fe, and one Si atom. In the tenth O site, O is bonded to one Li, two Fe, and one Si atom to form a mixture of distorted corner and edge-sharing OLiFe2Si trigonal pyramids. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Li and two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Si atoms. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Li, two Fe, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to one Li, two Fe, and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Si atoms. In the twentieth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one Li, two Fe, and one Si atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Li, two Fe, and one Si atom. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Si atoms. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to one Li, two Fe, and one Si atom. In the twenty-sixth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Si atoms. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and two Si atoms. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to one Li, two Fe, and one Si atom. In the thirtieth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Si4 by Materials Project

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mg7Si4 sheet oriented in the (0, 0, 1) direction. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.06–3.37 Å. There are a spread of Mg–Si bond distances ranging from 2.75–3.11 Å. In the second Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 3.01 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are two shorter (2.78 Å) and one longer (2.86 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.94 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.06 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 2.93 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.89–3.08 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.89–3.14 Å. In the ninth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg and one Si atom. There are one shorter (3.15 Å) and one longer (3.17 Å) Mg–Mg bond lengths. The Mg–Si bond length is 2.90 Å. In the tenth Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and two Si atoms. There are one shorter (3.02 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are one shorter (2.77 Å) and one longer (3.01 Å) Mg–Si bond lengths. In the eleventh Mg site, Mg is bonded in a 9-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.99 Å. In the twelfth Mg site, Mg is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are two shorter (2.81 Å) and one longer (2.86 Å) Mg–Si bond lengths. In the thirteenth Mg site, Mg is bonded in a single-bond geometry to one Si atom. The Mg–Si bond length is 2.68 Å. In the fourteenth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.80 Å. There are eight 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 two shorter (2.41 Å) and one longer (2.55 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.38 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are two shorter (2.44 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.45 Å) and one longer (2.62 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Si4 by Materials Project

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and four Si atoms. There are one shorter (3.08 Å) and one longer (3.35 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.12 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to six Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.04–3.20 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.14 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to two Mg and five Si atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.70–3.09 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.17 Å. In the fifth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.03 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to seven Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.94–3.34 Å. There are a spread of Mg–Si bond distances ranging from 2.92–3.23 Å. In the seventh 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 2.83–3.17 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.00 Å. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.90 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.83 Å. In the eleventh Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.87 Å. In the twelfth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.25 Å. In the thirteenth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.22 Å. In the fourteenth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.94 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.54 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.57 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.47 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the eighth Si site, Si is bonded in a 1-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Si4 by Materials Project

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted water-like geometry to two Si atoms. There are one shorter (2.85 Å) and one longer (2.88 Å) Mg–Si bond lengths. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.03 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to two Si atoms. There are one shorter (2.79 Å) and one longer (3.07 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.90 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.91 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.02 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–2.77 Å. In the eighth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.05 Å. In the ninth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.71 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.04 Å. In the eleventh Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.15 Å. In the twelfth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.99 Å. In the thirteenth Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.10 Å. In the fourteenth Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.83 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.44 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second 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 2.48–2.59 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.61 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.51 Å) and one longer (2.59 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 4-coordinate geometry to four Mg and two Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg7Si4 by Materials Project

Mg7Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. Both Mg–Mg bond lengths are 3.11 Å. There are a spread of Mg–Si bond distances ranging from 2.70–2.98 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Si atom. There are a spread of Mg–Mg bond distances ranging from 3.04–3.33 Å. The Mg–Si bond length is 3.17 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg and three Si atoms. There are two shorter (2.78 Å) and one longer (2.92 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and three Si atoms. There are two shorter (2.87 Å) and one longer (3.08 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (3.00 Å) and one longer (3.01 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.85–2.93 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.18 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.99–3.03 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and two equivalent Si atoms. Both Mg–Si bond lengths are 2.85 Å. In the ninth Mg site, Mg is bonded in a distorted bent 120 degrees geometry to two Si atoms. There are one shorter (2.90 Å) and one longer (2.94 Å) Mg–Si bond lengths. In the tenth Mg site, Mg is bonded in a 1-coordinate geometry to eight Mg and two Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.96–3.17 Å. There are one shorter (2.93 Å) and one longer (3.14 Å) Mg–Si bond lengths. In the eleventh Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.95–3.10 Å. In the twelfth Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.78 Å. In the thirteenth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and three Si atoms. There are one shorter (2.69 Å) and two longer (3.12 Å) Mg–Si bond lengths. In the fourteenth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.84 Å. There are eight 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 one shorter (2.45 Å) and two longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.39 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are two shorter (2.50 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.

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