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DOE OSTI2020

Materials Data on Dy5Sc5(Si5Ir2)4 by Materials Project

Dy5Sc5(Ir2Si5)4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded in a distorted q4 geometry to ten Si+2.80- atoms. There are a spread of Dy–Si bond distances ranging from 3.16–3.22 Å. In the second Dy3+ site, Dy3+ is bonded in a 10-coordinate geometry to ten Si+2.80- atoms. There are a spread of Dy–Si bond distances ranging from 3.15–3.23 Å. In the third Dy3+ site, Dy3+ is bonded to twelve Si+2.80- atoms to form distorted DySi12 cuboctahedra that share corners with eight IrSi5 trigonal bipyramids, edges with eight ScSi8 hexagonal bipyramids, faces with two equivalent DySi12 cuboctahedra, and faces with four IrSi5 trigonal bipyramids. There are a spread of Dy–Si bond distances ranging from 2.86–3.25 Å. There are four inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to eight Si+2.80- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.83–2.99 Å. In the second Sc3+ site, Sc3+ is bonded to eight Si+2.80- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.83–2.99 Å. In the third Sc3+ site, Sc3+ is bonded to eight Si+2.80- atoms to form distorted ScSi8 hexagonal bipyramids that share corners with four IrSi5 trigonal bipyramids, edges with four equivalent DySi12 cuboctahedra, faces with two equivalent ScSi8 hexagonal bipyramids, and faces with four IrSi5 trigonal bipyramids. There are a spread of Sc–Si bond distances ranging from 2.83–3.00 Å. In the fourth Sc3+ site, Sc3+ is bonded in a distorted q4 geometry to ten Si+2.80- atoms. There are a spread of Sc–Si bond distances ranging from 3.14–3.21 Å. There are four inequivalent Ir+3.25+ sites. In the first Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.47 Å. In the second Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.45 Å. In the third Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.46 Å. In the fourth Ir+3.25+ site, Ir+3.25+ is bonded to five Si+2.80- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent DySi12 cuboctahedra, corners with two equivalent ScSi8 hexagonal bipyramids, corners with five IrSi5 trigonal bipyramids, a faceface with one DySi12 cuboctahedra, and faces with two equivalent ScSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.38–2.47 Å. There are eleven inequivalent Si+2.80- sites. In the first Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four equivalent Dy3+, two equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.36 Å. In the second Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to four equivalent Dy3+, two equivalent Sc3+, two equivalent Ir+3.25+, and one Si+2.80- atom. In the third Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Dy3+, four Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.34 Å. In the fourth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.39 Å. In the fifth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. In the sixth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, two equivalent Sc3+, two Ir+3.25+, and one Si+2.80- atom. The Si–Si bond length is 2.39 Å. In the seventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to one Dy3+, four Sc3+, and two Ir+3.25+ atoms. In the eighth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to two equivalent Dy3+, two Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. There are one shorter (2.78 Å) and one longer (2.79 Å) Si–Si bond lengths. In the ninth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, one Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. Both Si–Si bond lengths are 2.78 Å. In the tenth Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, one Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms. In the eleventh Si+2.80- site, Si+2.80- is bonded in a 2-coordinate geometry to three Dy3+, one Sc3+, two equivalent Ir+3.25+, and two Si+2.80- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6Si5 by Materials Project

Mg6Si5 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one Mg6Si5 sheet oriented in the (0, 0, 1) direction. there are twelve inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.75 Å. In the second Mg2+ site, Mg2+ is bonded in a rectangular see-saw-like geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.88 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 2.78–2.94 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.14 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.18 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.18 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.00 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.01 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to two Si+2.40- atoms. There are one shorter (2.63 Å) and one longer (3.10 Å) Mg–Si bond lengths. In the tenth 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 2.74–3.00 Å. In the eleventh Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.84 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a single-bond geometry to one Si+2.40- atom. The Mg–Si bond length is 2.73 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 seven Mg2+ and two Si+2.40- atoms. There are one shorter (2.37 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.39 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two equivalent Si+2.40- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to three Mg2+ and three Si+2.40- atoms. There are two shorter (2.42 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fifth 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 a spread of Si–Si bond distances ranging from 2.44–2.57 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.52 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two equivalent Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to four Mg2+ and three Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+2.40- atoms. In the tenth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to three Mg2+ and four Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.16 Å. In the second Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.05 Å. In the third Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.99 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.98 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.85–2.92 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.06 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.96 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.99 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.62 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.59 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.47 Å) and one longer (2.73 Å) Si–Si bond lengths. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+1.33- atoms. There are one shorter (2.41 Å) and one longer (2.44 Å) Si–Si bond lengths. In the seventh Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.55 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.59 Å. In the ninth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. In the tenth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to seven Mg2+ and two Si+1.33- atoms.

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 in a distorted trigonal non-coplanar geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.80 Å. In the second 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 2.68–3.16 Å. In the third Mg2+ site, Mg2+ is bonded to seven Si+2.40- atoms to form edge-sharing MgSi7 pentagonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.73–3.06 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.07 Å. In the fifth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form distorted corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.66–2.91 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.06 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.21 Å. In the eighth 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 2.68–2.85 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.00 Å. In the tenth Mg2+ site, Mg2+ is bonded in a distorted T-shaped geometry to three Si+2.40- atoms. There are two shorter (2.83 Å) and one longer (2.93 Å) Mg–Si bond lengths. In the eleventh Mg2+ site, Mg2+ is bonded in a T-shaped geometry to three Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.87 Å. In the twelfth Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.19 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 five Mg2+ and two Si+2.40- atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. There are one shorter (2.43 Å) and one longer (2.51 Å) Si–Si bond lengths. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. Both Si–Si bond lengths are 2.42 Å. In the fourth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to three Mg2+ and three Si+2.40- atoms. There are one shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fifth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.38 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. There are one shorter (2.40 Å) and one longer (2.42 Å) Si–Si bond lengths. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. In the ninth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+2.40- atom. In the tenth Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to five Mg2+ and three Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Si3Pd10)2 by Materials Project

Ce3Pd20Si6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 2-coordinate geometry to six Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.62–3.18 Å. The Ce–Si bond length is 3.40 Å. In the second Ce site, Ce is bonded in a 10-coordinate geometry to ten Pd atoms. There are a spread of Ce–Pd bond distances ranging from 2.81–3.10 Å. In the third Ce site, Ce is bonded in a 5-coordinate geometry to six Pd and one Si atom. There are a spread of Ce–Pd bond distances ranging from 2.63–3.17 Å. The Ce–Si bond length is 3.42 Å. There are twenty inequivalent Pd sites. In the first Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.42 Å. In the second Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.53 Å. In the third Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.74 Å. In the fourth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.35 Å. In the fifth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.53 Å. In the sixth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.44–2.72 Å. In the seventh Pd site, Pd is bonded in a distorted L-shaped geometry to two Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Pd–Si bond lengths. In the eighth Pd site, Pd is bonded in a distorted L-shaped geometry to two Si atoms. Both Pd–Si bond lengths are 2.43 Å. In the ninth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.37–2.48 Å. In the tenth Pd site, Pd is bonded in a 4-coordinate geometry to two Ce and two Si atoms. There are one shorter (2.49 Å) and one longer (2.57 Å) Pd–Si bond lengths. In the eleventh Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.42 Å. In the twelfth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and two Si atoms. There are one shorter (2.35 Å) and one longer (2.48 Å) Pd–Si bond lengths. In the thirteenth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.36 Å. In the fourteenth Pd site, Pd is bonded in a 1-coordinate geometry to two equivalent Ce and one Si atom. The Pd–Si bond length is 2.39 Å. In the fifteenth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.35 Å. In the sixteenth Pd site, Pd is bonded in a 4-coordinate geometry to two Ce and two Si atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Pd–Si bond lengths. In the seventeenth Pd site, Pd is bonded in a 1-coordinate geometry to two equivalent Ce and one Si atom. The Pd–Si bond length is 2.39 Å. In the eighteenth Pd site, Pd is bonded in a 4-coordinate geometry to one Ce and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.37–2.48 Å. In the nineteenth Pd site, Pd is bonded in a 3-coordinate geometry to one Ce and two Si atoms. There are one shorter (2.35 Å) and one longer (2.47 Å) Pd–Si bond lengths. In the twentieth Pd site, Pd is bonded in a 2-coordinate geometry to one Ce and one Si atom. The Pd–Si bond length is 2.36 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to six Pd atoms. In the second Si site, Si is bonded in a 7-coordinate geometry to six Pd and one Si atom. The Si–Si bond length is 2.45 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to one Ce, five Pd, and one Si atom. In the fourth Si site, Si is bonded in a 5-coordinate geometry to one Ce, five Pd, and one Si atom. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Pd and one Si atom. In the sixth Si site, Si is bonded in a 6-coordinate geometry to six Pd atoms.

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 two equivalent MgSi5 square pyramids, corners with five MgSi4 tetrahedra, edges with three MgSi5 square pyramids, and edges with seven MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.83–3.07 Å. In the second Mg2+ site, Mg2+ is bonded to six Si+2.40- atoms to form distorted MgSi6 tetrahedra that share corners with three equivalent MgSi5 square pyramids, corners with two equivalent MgSi4 tetrahedra, an edgeedge with one MgSi5 square pyramid, and edges with two equivalent MgSi6 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.66–3.13 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.22 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 2.89–3.05 Å. In the fifth Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form distorted MgSi5 square pyramids that share corners with two equivalent MgSi5 square pyramids, corners with five MgSi6 tetrahedra, edges with three MgSi5 square pyramids, and edges with three MgSi6 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.76–3.00 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 2.88–3.20 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.18 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.26 Å. In the ninth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with eleven MgSi6 tetrahedra, edges with four MgSi5 square pyramids, and edges with two MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.65–2.75 Å. In the tenth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with three equivalent MgSi5 square pyramids, corners with eight MgSi4 tetrahedra, an edgeedge with one MgSi5 square pyramid, and edges with two equivalent MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.84 Å. In the eleventh Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with eleven MgSi4 tetrahedra, edges with two equivalent MgSi5 square pyramids, and edges with two MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.66–2.77 Å. In the twelfth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with four MgSi5 square pyramids, corners with eight MgSi4 tetrahedra, edges with two equivalent MgSi5 square pyramids, and edges with four MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.65–2.76 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are one shorter (2.48 Å) and two longer (2.58 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 3-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. There are one shorter (2.57 Å) and one longer (2.59 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 2.44 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 2.48 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. There are one shorter (2.47 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to five Mg2+ and three Si+2.40- atoms. There are one shorter (2.58 Å) and one longer (2.60 Å) Si–Si bond lengths. In the eighth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate 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 9-coordinate geometry to five Mg2+ and four Si+2.40- atoms.

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 two equivalent MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, edges with two equivalent MgSi5 square pyramids, edges with six MgSi4 tetrahedra, and an edgeedge with one MgSi5 trigonal bipyramid. There are a spread of Mg–Si bond distances ranging from 2.90–3.05 Å. In the second Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.98 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to six Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.02 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 2.92–2.99 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 2.67–3.07 Å. In the sixth Mg2+ site, Mg2+ is bonded in a distorted square co-planar geometry to four Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.96 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.10 Å. In the eighth 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 2.72–3.12 Å. In the ninth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share 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. There are a spread of Mg–Si bond distances ranging from 2.68–2.75 Å. In the tenth 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 2.81–3.22 Å. In the eleventh Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with seven MgSi4 tetrahedra, edges with two equivalent MgSi5 square pyramids, and edges with two MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.65–2.77 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 MgSi5 square pyramids, and edges with two MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.67–2.77 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 a spread of Si–Si bond distances ranging from 2.48–2.52 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+2.40- atoms. The Si–Si bond length is 2.45 Å. 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 2.47 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+2.40- atoms. There are one shorter (2.51 Å) and one longer (2.56 Å) Si–Si bond lengths. In the seventh Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the eighth Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three 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 8-coordinate geometry to four Mg2+ and four Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.17 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.17 Å. In the third Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.02 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.03 Å. In the fifth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.17 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.18 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.03 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.03 Å. There are twelve inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to three Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.49 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to three Mg2+ and four Si+1.33- atoms. There are one shorter (2.45 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+1.33- atom. In the fourth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+1.33- atom. In the fifth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+1.33- atoms. There are one shorter (2.45 Å) and one longer (2.50 Å) Si–Si bond lengths. In the sixth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+1.33- atoms. There are one shorter (2.45 Å) and one longer (2.50 Å) Si–Si bond lengths. In the seventh Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to three Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.50 Å. In the eighth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to three Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.49 Å. In the ninth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+1.33- atom. In the tenth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to seven Mg2+ and one Si+1.33- atom. In the eleventh Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+1.33- atoms. In the twelfth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to five Mg2+ and two Si+1.33- atoms.

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 42–57°. There are a spread of Mg–Si bond distances ranging from 2.88–2.99 Å. In the second 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 2.83–3.12 Å. In the third 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 2.69–3.01 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 2.80–3.02 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 2.76–3.02 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to eight Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.93–3.24 Å. In the seventh 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 2.83–3.01 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 2.75–2.91 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 a spread of Mg–Si bond distances ranging from 2.67–2.73 Å. 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 2.86–3.03 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 octahedra tilt angles range from 46–47°. There are a spread of Mg–Si bond distances ranging from 2.64–2.73 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 2.66–2.75 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 5-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are two shorter (2.50 Å) and one longer (2.82 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 (2.70 Å) and one longer (2.72 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 2.41 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 2.48 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to seven Mg2+ and three Si+2.40- atoms. The Si–Si bond length is 2.44 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to six Mg2+ and three Si+2.40- atoms. There are one shorter (2.50 Å) and one longer (2.51 Å) Si–Si bond lengths. 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 seven Mg2+ and two equivalent Si+2.40- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3(Si3Os)4 by Materials Project

Y3(OsSi3)4 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 4-coordinate geometry to four Os+0.25- and twelve Si+0.67- atoms. There are two shorter (3.25 Å) and two longer (3.27 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 3.00–3.24 Å. In the second Y3+ site, Y3+ is bonded in a 12-coordinate geometry to six Os+0.25- and twelve Si+0.67- atoms. There are two shorter (3.15 Å) and four longer (3.22 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 3.04–3.11 Å. There are twelve inequivalent Os+0.25- sites. In the first Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the second Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the third Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the fourth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. The Os–Y bond length is 3.15 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the fifth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the sixth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. The Os–Y bond length is 3.15 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the seventh Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the eighth Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the ninth Os+0.25- site, Os+0.25- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.67- atoms. Both Os–Y bond lengths are 3.22 Å. There are a spread of Os–Si bond distances ranging from 2.37–2.54 Å. In the tenth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the eleventh Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. In the twelfth Os+0.25- site, Os+0.25- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.67- atoms. There are a spread of Os–Y bond distances ranging from 3.15–3.27 Å. There are one shorter (2.34 Å) and four longer (2.43 Å) Os–Si bond lengths. There are seven inequivalent Si+0.67- sites. In the first Si+0.67- site, Si+0.67- is bonded in a 1-coordinate geometry to four equivalent Y3+, one Os+0.25-, and four Si+0.67- atoms. All Si–Si bond lengths are 2.47 Å. In the second Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. The Si–Os bond length is 2.37 Å. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the third Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the fourth Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths. In the fifth Si+0.67- site, Si+0.67- is bonded in a 2-coordinate geometry to three Y3+, two Os+0.25-, and four Si+0.67- atoms. There are one shorter (2.59 Å) and one longer (2.68 Å) Si–Si bond lengths. In the sixth Si+0.67- site, Si+0.67- is bonded in a 2-coordinate geometry to three Y3+, two Os+0.25-, and four Si+0.67- atoms. In the seventh Si+0.67- site, Si+0.67- is bonded in a 9-coordinate geometry to two equivalent Y3+, three Os+0.25-, and four Si+0.67- atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Si–Y bond lengths. There are two shorter (2.63 Å) and two longer (2.64 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La20Al3Si9O52 by Materials Project

La20Al3Si9O52 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent La sites. In the first La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.45–2.93 Å. In the second La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.90 Å. In the third La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.49–2.92 Å. In the fourth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.45–2.92 Å. In the fifth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.32–2.82 Å. In the sixth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.91 Å. In the seventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.85 Å. In the eighth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.93 Å. In the ninth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.92 Å. In the tenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.93 Å. In the eleventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–3.00 Å. In the twelfth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.85 Å. In the thirteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.31–2.90 Å. In the fourteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.91 Å. In the fifteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.90 Å. In the sixteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.33–2.84 Å. In the seventeenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.42–2.99 Å. In the eighteenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. In the nineteenth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–3.00 Å. In the twentieth La site, La is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.42–2.99 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the second Al site, Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. In the third Al site, Al is bonded in a tetrahedral geometry to four O atoms. There are a spread of Al–O bond distances ranging from 1.76–1.78 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the second Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fifth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the sixth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.66 Å) Si–O bond length. In the seventh Si site, Si is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the ninth Si site, Si is bonded in a tetrahedral geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are fifty-two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the third O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirteenth O site, O is bonded in a distorted tetrahedral geometry to three La and one Al atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the sixteenth O site, O is bonded in a distorted tetrahedral geometry to three La and one Al atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twenty-third O site, O is bonded in a distorted tetrahedral geometry to three La and one Al atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three La and one Si atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-seventh O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-eighth O site, O is bonded in a trigonal planar geometry to three La atoms. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three La and one Al atom. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-eighth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the forty-ninth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fiftieth O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fifty-first O site, O is bonded in a 1-coordinate geometry to three La and one Si atom. In the fifty-second O site, O is bonded in a 1-coordinate geometry to three La and one Al atom.

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 three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.23 Å. In the second 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 2.74–3.13 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to three Mg and one Si atom. There are a spread of Mg–Mg bond distances ranging from 2.98–3.17 Å. The Mg–Si bond length is 2.80 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 2.97 Å. There are a spread of Mg–Si bond distances ranging from 2.87–3.10 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 2.71–2.83 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to three Mg and four Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.99–3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.04 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to seven Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.40 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.12 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.00–3.30 Å. There are two shorter (2.93 Å) and one longer (3.16 Å) Mg–Si bond lengths. 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 2.78–3.07 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 2.81–2.96 Å. In the eleventh 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 2.72–3.15 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.06 Å. In the thirteenth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.24 Å. In the fourteenth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.94 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 (2.46 Å) and one longer (2.51 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 (2.51 Å) and one longer (2.55 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.56 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.55 Å) and one longer (2.59 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 seven Mg and two Si atoms. The Si–Si bond length is 2.58 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to eight 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 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 12-coordinate geometry to two equivalent Mg and three Si atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.85–3.04 Å. In the second 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 2.82–3.16 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and two Si atoms. The Mg–Mg bond length is 3.45 Å. There are one shorter (2.93 Å) and one longer (3.20 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 3.03 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.24 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to nine Mg and three Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.07–3.29 Å. There are a spread of Mg–Si bond distances ranging from 2.90–3.04 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (2.95 Å) and one longer (2.99 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.82–3.11 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to seven Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.10–3.41 Å. There are a spread of Mg–Si bond distances ranging from 2.84–3.11 Å. In the eighth Mg site, Mg is bonded in a distorted single-bond geometry to one Mg and one Si atom. The Mg–Si bond length is 2.71 Å. In the ninth 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 2.87–2.91 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–2.92 Å. In the eleventh Mg site, Mg is bonded in a 4-coordinate geometry to two Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.23 Å. In the twelfth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.01 Å. In the thirteenth Mg site, Mg is bonded in a 2-coordinate geometry to two Si atoms. Both Mg–Si bond lengths are 2.86 Å. In the fourteenth 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 2.79–2.88 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.51 Å) and one longer (2.56 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.72 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.48 Å) and one longer (2.58 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the sixth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. The Si–Si bond length is 2.63 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. 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 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.06 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 2.72–3.11 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. There are two shorter (2.74 Å) and one longer (2.87 Å) Mg–Si bond lengths. In the fourth 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 2.78–3.09 Å. In the fifth Mg site, Mg is bonded in a distorted water-like geometry to two Si atoms. There are one shorter (2.75 Å) and one longer (2.82 Å) Mg–Si bond lengths. In the sixth 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 2.70–2.90 Å. In the seventh 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 2.78–2.88 Å. In the eighth 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 2.66–3.12 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 2.77–2.85 Å. In the tenth Mg site, Mg is bonded in a bent 150 degrees geometry to two Si atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Mg–Si bond lengths. In the eleventh 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 2.73–3.20 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 2.74–2.89 Å. In the thirteenth 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 2.76–3.22 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 2.78–3.03 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to six Mg and two Si atoms. Both Si–Si bond lengths are 2.43 Å. 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 7-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.40 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 (2.43 Å) and one longer (2.57 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-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 2.43 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 8-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 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.18 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 2.72–2.87 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to three Si atoms. All Mg–Si bond lengths are 2.80 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 2.83–2.98 Å. In the fifth Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Si atoms. There are one shorter (2.84 Å) and one longer (2.87 Å) Mg–Si bond lengths. 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 2.73–2.77 Å. In the seventh 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 2.83–3.10 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 2.81–2.85 Å. In the ninth Mg site, Mg is bonded in a distorted linear geometry to two Si atoms. There are one shorter (2.77 Å) and one longer (2.78 Å) Mg–Si bond lengths. In the tenth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.80 Å. In the eleventh 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 2.72–2.79 Å. In the twelfth 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 2.85–3.10 Å. In the thirteenth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.77 Å. In the fourteenth Mg site, Mg is bonded in a distorted linear geometry to two Si atoms. There are one shorter (2.74 Å) and one longer (2.79 Å) Mg–Si bond lengths. 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 (2.47 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 2.46 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.51 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 (2.42 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 three Mg and four Si atoms. The Si–Si bond length is 2.44 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 8-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 1-coordinate geometry to eight Mg and three Si atoms. There are a spread of Mg–Mg bond distances ranging from 3.01–3.18 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.13 Å. In the second 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 2.70–3.20 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to three Si atoms. There are two shorter (3.01 Å) and one longer (3.03 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.19 Å. In the fifth 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 2.77–2.98 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 2.83–3.07 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 2.81–2.86 Å. In the eighth Mg site, Mg is bonded in a distorted single-bond geometry to one Si atom. The Mg–Si bond length is 2.77 Å. In the ninth 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 2.74–2.87 Å. In the tenth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.82 Å. In the eleventh 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 2.79–2.89 Å. In the twelfth 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 2.80–3.02 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 2.79–2.95 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 2.72–2.97 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 (2.47 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 seven Mg and one Si atom. The Si–Si bond length is 2.50 Å. In the third 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 (2.52 Å) Si–Si bond lengths. 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 (2.55 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 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.56 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to seven 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 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 a spread of Mg–Si bond distances ranging from 2.84–3.15 Å. In the second 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 2.72–3.05 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two Si atoms. There are one shorter (2.87 Å) and one longer (2.99 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 2.75–3.00 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 2.78–2.85 Å. In the sixth 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 2.76–2.83 Å. In the seventh 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 2.81–3.02 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to two Si atoms. There are one shorter (2.82 Å) and one longer (2.85 Å) Mg–Si bond lengths. 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 2.70–2.99 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 2.72–2.98 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 2.78–2.82 Å. In the twelfth 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 2.84–2.97 Å. In the thirteenth Mg site, Mg is bonded in a distorted L-shaped geometry to two Si atoms. There are one shorter (2.73 Å) and one longer (2.80 Å) Mg–Si bond lengths. In the fourteenth Mg site, Mg is bonded in a 2-coordinate geometry to two Si atoms. There are one shorter (2.79 Å) and one longer (3.07 Å) Mg–Si bond lengths. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second 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 (2.41 Å) Si–Si bond lengths. 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 2.52 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 (2.41 Å) and one longer (2.45 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 6-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.45 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 five Mg and two Si atoms.

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 trigonal bipyramids that share corners with five MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, edges with five MgSi4 tetrahedra, and edges with five MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.90–3.04 Å. In the second Mg2+ site, Mg2+ is bonded in a 4-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.13 Å. In the third 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 2.76–3.14 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 2.92–3.05 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 2.79–3.03 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 2.70–3.20 Å. In the seventh Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to five Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.51–2.94 Å. In the eighth Mg2+ site, Mg2+ is bonded in a 1-coordinate geometry to seven Si+2.40- atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.18 Å. In the ninth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with seven MgSi4 tetrahedra, corners with two equivalent MgSi5 trigonal bipyramids, an edgeedge with one MgSi4 tetrahedra, and edges with five MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.69–2.74 Å. In the tenth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with four MgSi4 tetrahedra, corners with five 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 2.68–2.77 Å. In the eleventh Mg2+ site, Mg2+ is bonded to five Si+2.40- atoms to form distorted MgSi5 trigonal bipyramids that share corners with seven MgSi4 tetrahedra, edges with four MgSi4 tetrahedra, and edges with four MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.80–3.05 Å. In the twelfth Mg2+ site, Mg2+ is bonded to four Si+2.40- atoms to form MgSi4 tetrahedra that share corners with five MgSi4 tetrahedra, corners with seven MgSi5 trigonal bipyramids, edges with three MgSi4 tetrahedra, and edges with three MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.67–2.85 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Mg2+ and three Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.58 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 (2.29 Å) and one longer (2.43 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 2.44 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 2.53 Å. In the sixth Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+2.40- atoms. Both Si–Si bond lengths are 2.38 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 1-coordinate geometry to six Mg2+ and two equivalent Si+2.40- atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 10-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 8-coordinate geometry to seven Mg2+ and one Si+2.40- atom.

36 MATERIALS SCIENCE↗