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DOE OSTI2020

Materials Data on La3Si7Ni3 by Materials Project

La3Ni3Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and corner-sharing LaSi12 cuboctahedra. There are a spread of La–Si bond distances ranging from 3.12–3.23 Å. In the second La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of La–Si bond distances ranging from 3.12–3.19 Å. In the third La3+ site, La3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of La–Si bond distances ranging from 3.14–3.23 Å. There are three inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.34–2.38 Å. In the second Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.30–2.39 Å. In the third Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.28–2.38 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+, two equivalent Ni1+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.56 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+ and four Ni1+ atoms. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six La3+, one Ni1+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.48 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six La3+, one Ni1+, and two equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+ and four Ni1+ atoms. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four La3+, two equivalent Ni1+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.54 Å. In the seventh Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to four equivalent La3+, one Ni1+, and four Si+1.71- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to three Mg and six Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.97–3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.04 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.93–3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.80–3.18 Å. In the third 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 2.94–3.07 Å. There are a spread of Mg–Si bond distances ranging from 2.86–3.08 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to four Mg and five Si atoms. The Mg–Mg bond length is 3.02 Å. There are a spread of Mg–Si bond distances ranging from 2.80–2.94 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to four Mg and five Si atoms. There are one shorter (3.00 Å) and one longer (3.03 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.71–3.09 Å. In the sixth Mg site, Mg is bonded to eight Mg and four Si atoms to form distorted edge-sharing MgMg8Si4 cuboctahedra. There are one shorter (2.98 Å) and one longer (3.02 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.94–3.11 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.98 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.95 Å. There are six 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 (2.49 Å) and one longer (2.65 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. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.60 Å) and one longer (2.82 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. In the fifth Si site, Si is bonded in a 10-coordinate geometry to nine Mg and one Si atom. In the sixth Si site, Si is bonded in a 4-coordinate geometry to seven Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Si9B36C by Materials Project

Tm2B36Si7C(Si)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of four silicon molecules and one Tm2B36Si7C framework. In the Tm2B36Si7C framework, Tm3+ is bonded to twelve B+0.83- atoms to form corner-sharing TmB12 cuboctahedra. There are a spread of Tm–B bond distances ranging from 2.75–2.96 Å. There are twenty inequivalent B+0.83- sites. In the first B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.75–1.83 Å. In the second B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Tm3+ and six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the third B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Tm3+ and six B+0.83- atoms. There is two shorter (1.81 Å) and three longer (1.82 Å) B–B bond length. In the fourth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.69–1.82 Å. In the fifth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Tm3+ and six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.72–1.83 Å. In the sixth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Tm3+ and six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the seventh B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There is one shorter (1.74 Å) and two longer (1.75 Å) B–B bond length. The B–Si bond length is 1.95 Å. In the eighth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There is one shorter (1.75 Å) and two longer (1.77 Å) B–B bond length. The B–Si bond length is 1.95 Å. In the ninth B+0.83- site, B+0.83- is bonded in a distorted single-bond geometry to five B+0.83- and one C4- atom. There are a spread of B–B bond distances ranging from 1.79–1.87 Å. The B–C bond length is 1.63 Å. In the tenth B+0.83- site, B+0.83- is bonded in a distorted single-bond geometry to five B+0.83- and one C4- atom. There is two shorter (1.82 Å) and one longer (1.87 Å) B–B bond length. The B–C bond length is 1.62 Å. In the eleventh B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Tm3+, five B+0.83-, and one Si+3.11+ atom. There is one shorter (1.77 Å) and one longer (1.81 Å) B–B bond length. The B–Si bond length is 2.05 Å. In the twelfth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There is one shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. The B–Si bond length is 2.02 Å. In the thirteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Tm3+, five B+0.83-, and one Si+3.11+ atom. There is one shorter (1.80 Å) and one longer (1.82 Å) B–B bond length. The B–Si bond length is 2.09 Å. In the fourteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Tm3+, five B+0.83-, and one Si+3.11+ atom. The B–B bond length is 1.79 Å. The B–Si bond length is 2.04 Å. In the fifteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. The B–B bond length is 1.78 Å. The B–Si bond length is 2.01 Å. In the sixteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Tm3+, five B+0.83-, and one Si+3.11+ atom. The B–B bond length is 1.80 Å. The B–Si bond length is 2.08 Å. In the seventeenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Tm3+, five B+0.83-, and one Si+3.11+ atom. The B–Si bond length is 2.04 Å. In the eighteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to two equivalent Tm3+, five B+0.83-, and one Si+3.11+ atom. The B–Si bond length is 2.10 Å. In the nineteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Tm3+, five B+0.83-, and one Si+3.11+ atom. The B–Si bond length is 2.05 Å. In the twentieth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to two equivalent Tm3+, five B+0.83-, and one Si+3.11+ atom. The B–Si bond length is 2.10 Å. There are five inequivalent Si+3.11+ sites. In the first Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the second Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the third Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the fourth Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the fifth Si+3.11+ site, Si+3.11+ is bonded in a distorted tetrahedral geometry to three B+0.83- and one C4- atom. The Si–C bond length is 1.84 Å. C4- is bonded in a tetrahedral geometry to three B+0.83- and one Si+3.11+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy2Si9B36C by Materials Project

Dy2B36Si7C(Si)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of four silicon molecules and one Dy2B36Si7C framework. In the Dy2B36Si7C framework, Dy3+ is bonded to twelve B+0.83- atoms to form corner-sharing DyB12 cuboctahedra. There are a spread of Dy–B bond distances ranging from 2.77–2.96 Å. There are twenty inequivalent B+0.83- sites. In the first B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Dy3+, five B+0.83-, and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–Si bond length is 2.05 Å. In the second B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to two equivalent Dy3+, five B+0.83-, and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.76–1.83 Å. The B–Si bond length is 2.11 Å. In the third B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Dy3+, five B+0.83-, and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.77–1.87 Å. The B–Si bond length is 2.06 Å. In the fourth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to two equivalent Dy3+, five B+0.83-, and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.80–1.87 Å. The B–Si bond length is 2.12 Å. In the fifth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.75–1.83 Å. In the sixth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Dy3+ and six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.79–1.82 Å. In the seventh B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Dy3+ and six B+0.83- atoms. There is three shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the eighth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.70–1.82 Å. In the ninth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Dy3+ and six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.73–1.83 Å. In the tenth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Dy3+ and six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the eleventh B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There is one shorter (1.74 Å) and one longer (1.76 Å) B–B bond length. The B–Si bond length is 1.96 Å. In the twelfth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. Both B–B bond lengths are 1.77 Å. The B–Si bond length is 1.95 Å. In the thirteenth B+0.83- site, B+0.83- is bonded in a distorted single-bond geometry to five B+0.83- and one C4- atom. There is one shorter (1.79 Å) and one longer (1.81 Å) B–B bond length. The B–C bond length is 1.63 Å. In the fourteenth B+0.83- site, B+0.83- is bonded in a distorted single-bond geometry to five B+0.83- and one C4- atom. Both B–B bond lengths are 1.82 Å. The B–C bond length is 1.62 Å. In the fifteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Dy3+, five B+0.83-, and one Si+3.11+ atom. The B–B bond length is 1.78 Å. The B–Si bond length is 2.05 Å. In the sixteenth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to five B+0.83- and one Si+3.11+ atom. The B–B bond length is 1.78 Å. The B–Si bond length is 2.02 Å. In the seventeenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Dy3+, five B+0.83-, and one Si+3.11+ atom. The B–B bond length is 1.80 Å. The B–Si bond length is 2.10 Å. In the eighteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Dy3+, five B+0.83-, and one Si+3.11+ atom. The B–Si bond length is 2.04 Å. In the nineteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. The B–Si bond length is 2.01 Å. In the twentieth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Dy3+, five B+0.83-, and one Si+3.11+ atom. The B–Si bond length is 2.08 Å. There are five inequivalent Si+3.11+ sites. In the first Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the second Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the third Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the fourth Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the fifth Si+3.11+ site, Si+3.11+ is bonded in a distorted tetrahedral geometry to three B+0.83- and one C4- atom. The Si–C bond length is 1.84 Å. C4- is bonded in a tetrahedral geometry to three B+0.83- and one Si+3.11+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re4Si7 by Materials Project

Re4Si7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Re3+ sites. In the first Re3+ site, Re3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.54–2.87 Å. In the second Re3+ site, Re3+ is bonded in a 9-coordinate geometry to nine Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.46–2.91 Å. In the third Re3+ site, Re3+ is bonded in a distorted hexagonal planar geometry to six Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.43–2.48 Å. In the fourth Re3+ site, Re3+ is bonded in a distorted q6 geometry to ten Si+1.71- atoms. There are a spread of Re–Si bond distances ranging from 2.57–2.73 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.64–2.68 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to five Re3+ and five Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.59–2.78 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Re3+ and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. The Si–Si bond length is 2.67 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms. There are one shorter (2.59 Å) and three longer (2.60 Å) Si–Si bond lengths. In the sixth Si+1.71- site, Si+1.71- is bonded in a 6-coordinate geometry to five Re3+ and one Si+1.71- atom. In the seventh Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to five Re3+ and five Si+1.71- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li22Si5 by Materials Project

Li22Si5 crystallizes in the cubic F23 space group. The structure is three-dimensional. there are sixteen inequivalent Li sites. In the first Li site, Li is bonded in a body-centered cubic geometry to four equivalent Li and four equivalent Si atoms. All Li–Li bond lengths are 2.32 Å. All Li–Si bond lengths are 2.85 Å. In the second Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.47 Å) and four longer (2.68 Å) Li–Li bond lengths. In the third Li site, Li is bonded in a body-centered cubic geometry to eight Li atoms. There are four shorter (2.44 Å) and four longer (2.64 Å) Li–Li bond lengths. In the fourth Li site, Li is bonded in a distorted body-centered cubic geometry to four equivalent Li and four equivalent Si atoms. All Li–Li bond lengths are 2.49 Å. All Li–Si bond lengths are 2.69 Å. In the fifth Li site, Li is bonded in a 1-coordinate geometry to eight Li and three equivalent Si atoms. There are a spread of Li–Li bond distances ranging from 2.66–3.11 Å. All Li–Si bond lengths are 3.02 Å. In the sixth Li site, Li is bonded in a 2-coordinate geometry to two equivalent Li and three Si atoms. Both Li–Li bond lengths are 2.63 Å. There are two shorter (2.69 Å) and one longer (2.93 Å) Li–Si bond lengths. In the seventh Li site, Li is bonded in a distorted single-bond geometry to one Li and three Si atoms. The Li–Li bond length is 2.55 Å. There are a spread of Li–Si bond distances ranging from 2.69–3.02 Å. In the eighth Li site, Li is bonded in a 3-coordinate geometry to two Li and three equivalent Si atoms. All Li–Si bond lengths are 2.78 Å. In the ninth Li site, Li is bonded in a distorted linear geometry to one Li and two Si atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Li–Si bond lengths. In the tenth Li site, Li is bonded in a 3-coordinate geometry to four Li and three equivalent Si atoms. All Li–Si bond lengths are 2.73 Å. In the eleventh Li site, Li is bonded in a distorted bent 120 degrees geometry to one Li and three Si atoms. The Li–Li bond length is 2.72 Å. There are two shorter (2.64 Å) and one longer (3.02 Å) Li–Si bond lengths. In the twelfth Li site, Li is bonded in a 3-coordinate geometry to one Li and three equivalent Si atoms. All Li–Si bond lengths are 2.73 Å. In the thirteenth Li site, Li is bonded in a 4-coordinate geometry to one Li and four Si atoms. There are one shorter (2.70 Å) and three longer (2.78 Å) Li–Si bond lengths. In the fourteenth Li site, Li is bonded in a 1-coordinate geometry to three Si atoms. There are a spread of Li–Si bond distances ranging from 2.77–3.05 Å. In the fifteenth Li site, Li is bonded in a 1-coordinate geometry to seven Li and four Si atoms. There are one shorter (2.72 Å) and three longer (2.99 Å) Li–Si bond lengths. In the sixteenth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. There are two shorter (2.81 Å) and one longer (2.84 Å) Li–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to fourteen Li atoms. In the second Si site, Si is bonded in a distorted body-centered cubic geometry to eleven Li atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to thirteen Li atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to thirteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al2Si6ClO24 by Materials Project

Na4Al2Si6O24Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.34 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.81 Å. In the third Na site, Na is bonded in a distorted T-shaped geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.23 Å. In the fourth Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.25–2.45 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.72–1.93 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two SiO4 tetrahedra and an edgeedge with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.86 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form distorted SiO4 tetrahedra that share an edgeedge with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.54–1.74 Å. In the second Si site, Si is bonded to three O and one Cl atom to form edge-sharing SiClO3 tetrahedra. There is one shorter (1.57 Å) and two longer (1.69 Å) Si–O bond length. The Si–Cl bond length is 2.08 Å. In the third Si site, Si is bonded in an L-shaped geometry to two O atoms. There is one shorter (1.71 Å) and one longer (1.74 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one SiClO3 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.70 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to one Na and two O atoms. There is one shorter (1.39 Å) and one longer (1.96 Å) O–O bond length. In the third O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Na and one Si atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one O atom. The O–O bond length is 1.40 Å. In the sixth O site, O is bonded in a linear geometry to two Si atoms. In the seventh O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one O atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two O atoms. The O–O bond length is 1.23 Å. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Na and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one O atom. In the eleventh O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.44 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Si atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a water-like geometry to one Na and one O atom. The O–O bond length is 1.23 Å. In the eighteenth O site, O is bonded in a distorted single-bond geometry to one Si and one O atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twentieth O site, O is bonded in a distorted water-like geometry to one Al, one Si, and one O atom. In the twenty-first O site, O is bonded in an L-shaped geometry to two Si atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the twenty-third O site, O is bonded in a single-bond geometry to one O atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Al and one Si atom. Cl is bonded in a single-bond geometry to one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba(NaSi2)2 by Materials Project

Na2BaSi4 is Magnesium tetraboride-derived structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Na–Si bond distances ranging from 3.12–3.26 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Na–Si bond distances ranging from 2.91–3.21 Å. In the third Na site, Na is bonded in a 1-coordinate geometry to four Si atoms. There are a spread of Na–Si bond distances ranging from 3.19–3.44 Å. There are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Ba–Si bond distances ranging from 3.28–3.46 Å. In the second Ba site, Ba is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Ba–Si bond distances ranging from 3.42–3.70 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Na, four Ba, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to two equivalent Na, two equivalent Ba, and three Si atoms. There are one shorter (2.40 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to four Na, one Ba, and three Si atoms. There are two shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to three Na, two equivalent Ba, and three Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Na, three Ba, and three Si atoms. The Si–Si bond length is 2.42 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to three Na, two equivalent Ba, and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first 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 2.70–3.00 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.88 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.96 Å. In the fourth 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 2.75–2.89 Å. In the fifth 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 2.72–2.98 Å. 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 2.72–2.99 Å. In the seventh 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 2.70–2.99 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.96 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. 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 2.70 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.59 Å) and one longer (2.70 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fifth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the sixth Si site, Si is bonded in a 2-coordinate geometry to six Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4CoSi7 by Materials Project

Sc4CoSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–3.05 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–2.86 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.61–2.79 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.92 Å. Co2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.59–2.75 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Sc+2.50+, two equivalent Co2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Co2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.41 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Co2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3KZr2(Si3O10)2 by Materials Project

Cs3KZr2(Si3O10)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are three inequivalent Cs sites. In the first Cs site, Cs is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.63 Å. In the second Cs site, Cs is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 3.05–3.45 Å. In the third Cs site, Cs is bonded in a 1-coordinate geometry to nine O atoms. There are a spread of Cs–O bond distances ranging from 2.97–3.61 Å. K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–3.31 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.10–2.14 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.18 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–42°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–43°. 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 two ZrO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–42°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Cs, one Zr, and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one K, one Zr, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Cs, one K, one Zr, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one K, one Zr, and one Si atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs, one Zr, and one Si atom. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the tenth O site, O is bonded in a 2-coordinate geometry to one Cs, one K, one Zr, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Cs, one Zr, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Cs, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Cs, one Zr, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Cs and two Si atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Cs and two Si atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cs and two Si atoms. In the nineteenth O site, O is bonded in an L-shaped geometry to two equivalent K atoms. In the twentieth O site, O is bonded in a 3-coordinate geometry to three Cs atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Zr(SiO3)6 by Materials Project

Na4Zr(SiO3)6 crystallizes in the orthorhombic Pnc2 space group. The structure is three-dimensional. there are five inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.98 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.26–2.91 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.99 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.49–2.89 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.24–2.74 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.09–2.14 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted L-shaped geometry to one Na and one Si atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the third O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the fourth O site, O is bonded in a 2-coordinate geometry to two Na and two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Na and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Na and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a 2-coordinate geometry to two Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in an L-shaped geometry to one Na and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Si atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and one Si atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Na and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.05 Å. In the second 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 2.74–3.06 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 2.72–2.96 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 2.72–2.87 Å. In the fifth Mg site, Mg is bonded in a 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–2.91 Å. 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 2.67–2.94 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second 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 (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.46 Å) and one longer (2.73 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. In the fifth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the sixth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.21 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 2.74–3.01 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.21 Å. In the fourth 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 2.75–3.01 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.53 Å. In the second 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 one shorter (2.48 Å) and one longer (2.66 Å) Si–Si bond lengths. In the third 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 (2.48 Å) and one longer (2.53 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.53 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.67 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.96 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.21 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.96 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.21 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to three equivalent Mg2+ and four Si+1.33- atoms. There are one shorter (2.45 Å) and one longer (2.65 Å) Si–Si bond lengths. In the third 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 (2.44 Å) and one longer (2.49 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.49 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to three equivalent Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.66 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4Si7Ni by Materials Project

Sc4NiSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.76–3.00 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.74–2.85 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded to six Si+1.71- atoms to form a mixture of distorted edge and corner-sharing ScSi6 octahedra. The corner-sharing octahedral tilt angles are 97°. There are a spread of Sc–Si bond distances ranging from 2.66–2.80 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.92 Å. Ni2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Ni–Si bond distances ranging from 2.66–2.74 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Sc+2.50+, two equivalent Ni2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.65 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Ni2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.40 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a distorted rectangular see-saw-like geometry to four Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.87 Å. In the second 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 2.67–3.17 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 2.63–3.18 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.91 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.68 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three Mg2+ and three Si+1.33- atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are one shorter (2.46 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.35 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to four Mg2+ and two Si+1.33- atoms. The Si–Si bond length is 2.39 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to three Mg2+ and three Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first 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 2.72–2.94 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are one shorter (3.08 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are one shorter (2.70 Å) and four longer (2.72 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.10 Å. In the fourth Mg site, Mg is bonded in a rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–2.82 Å. In the fifth 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 2.73–3.14 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form distorted corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.65–2.79 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.49 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to four Mg and two equivalent Si atoms. There are one shorter (2.51 Å) and one longer (2.53 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.43 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fifth Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 2-coordinate geometry to two Mg and two equivalent Si atoms.

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