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DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and six Si atoms. Both Mg–Mg bond lengths are 3.13 Å. There are a spread of Mg–Si bond distances ranging from 2.69–2.80 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.86 Å. 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 2.80–3.05 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 2.78–2.94 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are two shorter (2.40 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. Both Si–Si bond lengths are 2.44 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are two shorter (2.43 Å) and one longer (2.57 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.63 Å. In the sixth Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. There are one shorter (2.52 Å) and one longer (2.64 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first 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 2.69–3.07 Å. In the second Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.11 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.25 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.85–3.26 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four Mg and three Si atoms to form distorted edge-sharing SiMg4Si3 pentagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.36–2.58 Å. In the second 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 2.40–2.49 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.76 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.44 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.67 Å. In the sixth Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. In the seventh Si site, Si is bonded to three Mg and four Si atoms to form distorted edge-sharing SiMg3Si4 pentagonal bipyramids. The Si–Si bond length is 2.49 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn31Si11P by Materials Project

Mn31Si11P crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are fifteen inequivalent Mn sites. In the first Mn site, Mn is bonded in a 11-coordinate geometry to seven Mn and four Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.18–2.54 Å. There are three shorter (2.46 Å) and one longer (2.50 Å) Mn–Si bond lengths. In the second Mn site, Mn is bonded in a 11-coordinate geometry to seven Mn and four Si atoms. There are three shorter (2.54 Å) and three longer (2.56 Å) Mn–Mn bond lengths. There are three shorter (2.44 Å) and one longer (2.54 Å) Mn–Si bond lengths. In the third Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Mn, three Si, and one P atom. There are a spread of Mn–Mn bond distances ranging from 2.50–2.67 Å. There are a spread of Mn–Si bond distances ranging from 2.34–2.39 Å. The Mn–P bond length is 2.41 Å. In the fourth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Mn and four Si atoms. There are a spread of Mn–Mn bond distances ranging from 2.51–2.60 Å. There are a spread of Mn–Si bond distances ranging from 2.32–2.44 Å. In the fifth Mn site, Mn is bonded in a 3-coordinate geometry to one Mn and three Si atoms. There are a spread of Mn–Si bond distances ranging from 2.47–2.50 Å. In the sixth Mn site, Mn is bonded in a 3-coordinate geometry to one Mn and three Si atoms. There are two shorter (2.47 Å) and one longer (2.49 Å) Mn–Si bond lengths. In the seventh Mn site, Mn is bonded in a 4-coordinate geometry to two Mn, three Si, and one P atom. The Mn–Mn bond length is 2.51 Å. There are a spread of Mn–Si bond distances ranging from 2.42–2.59 Å. The Mn–P bond length is 2.34 Å. In the eighth Mn site, Mn is bonded in a 4-coordinate geometry to two Mn and four Si atoms. The Mn–Mn bond length is 2.51 Å. There are a spread of Mn–Si bond distances ranging from 2.40–2.59 Å. In the ninth Mn site, Mn is bonded to six Mn and five Si atoms to form distorted edge-sharing MnMn6Si5 trigonal bipyramids. There are three shorter (2.61 Å) and three longer (2.63 Å) Mn–Mn bond lengths. There are a spread of Mn–Si bond distances ranging from 2.41–2.59 Å. In the tenth Mn site, Mn is bonded in a 4-coordinate geometry to three equivalent Si and one P atom. All Mn–Si bond lengths are 2.49 Å. The Mn–P bond length is 2.39 Å. In the eleventh Mn site, Mn is bonded in a 4-coordinate geometry to four Si atoms. There are three shorter (2.52 Å) and one longer (2.53 Å) Mn–Si bond lengths. In the twelfth Mn site, Mn is bonded to three equivalent Mn and four Si atoms to form distorted MnMn3Si4 tetrahedra that share corners with three equivalent MnMn3Si4 tetrahedra and edges with three equivalent MnMn6Si5 trigonal bipyramids. All Mn–Mn bond lengths are 2.50 Å. There are three shorter (2.40 Å) and one longer (2.42 Å) Mn–Si bond lengths. In the thirteenth Mn site, Mn is bonded to three equivalent Mn and four Si atoms to form distorted MnMn3Si4 tetrahedra that share corners with three equivalent MnMn3Si4 tetrahedra and edges with three equivalent MnMn6Si5 trigonal bipyramids. All Mn–Mn bond lengths are 2.50 Å. There are three shorter (2.39 Å) and one longer (2.42 Å) Mn–Si bond lengths. In the fourteenth Mn site, Mn is bonded in a 12-coordinate geometry to seven Mn, four Si, and one P atom. The Mn–Mn bond length is 2.56 Å. There are a spread of Mn–Si bond distances ranging from 2.50–2.84 Å. The Mn–P bond length is 2.63 Å. In the fifteenth Mn site, Mn is bonded in a 12-coordinate geometry to seven Mn and five Si atoms. There are a spread of Mn–Si bond distances ranging from 2.50–2.85 Å. There are seven inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eleven Mn atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Mn atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to ten Mn atoms. In the fourth Si site, Si is bonded in a 12-coordinate geometry to ten Mn atoms. In the fifth Si site, Si is bonded in a 11-coordinate geometry to eleven Mn atoms. In the sixth Si site, Si is bonded in a 11-coordinate geometry to eleven Mn atoms. In the seventh Si site, Si is bonded in a 10-coordinate geometry to ten Mn atoms. P is bonded in a 10-coordinate geometry to ten Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y5(Si7Os2)2 by Materials Project

Y5(Os2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to two equivalent Os+1.75- and ten Si+0.57- atoms to form a mixture of distorted edge, face, and corner-sharing YSi10Os2 cuboctahedra. There are one shorter (3.16 Å) and one longer (3.17 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 2.99–3.20 Å. In the second Y3+ site, Y3+ is bonded to two equivalent Os+1.75- and ten Si+0.57- atoms to form a mixture of distorted edge, face, and corner-sharing YSi10Os2 cuboctahedra. There are one shorter (3.16 Å) and one longer (3.18 Å) Y–Os bond lengths. There are a spread of Y–Si bond distances ranging from 2.98–3.16 Å. In the third Y3+ site, Y3+ is bonded in a 4-coordinate geometry to six Os+1.75- and twelve Si+0.57- atoms. There are a spread of Y–Os bond distances ranging from 3.13–3.21 Å. There are a spread of Y–Si bond distances ranging from 2.99–3.20 Å. There are two inequivalent Os+1.75- sites. In the first Os+1.75- site, Os+1.75- is bonded in a 7-coordinate geometry to two equivalent Y3+ and seven Si+0.57- atoms. There are a spread of Os–Si bond distances ranging from 2.33–2.59 Å. In the second Os+1.75- site, Os+1.75- is bonded in a 5-coordinate geometry to five Y3+ and five Si+0.57- atoms. There are a spread of Os–Si bond distances ranging from 2.39–2.44 Å. There are seven inequivalent Si+0.57- sites. In the first Si+0.57- site, Si+0.57- is bonded in a 2-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.69 Å. In the second Si+0.57- site, Si+0.57- is bonded in a 1-coordinate geometry to six Y3+, one Os+1.75-, and two Si+0.57- atoms. There are one shorter (2.44 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si+0.57- site, Si+0.57- is bonded in a 8-coordinate geometry to six Y3+ and two Si+0.57- atoms. The Si–Si bond length is 2.41 Å. In the fourth Si+0.57- site, Si+0.57- is bonded in a 2-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. There are one shorter (2.44 Å) and one longer (2.70 Å) Si–Si bond lengths. In the fifth Si+0.57- site, Si+0.57- is bonded in a 2-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. There are one shorter (2.56 Å) and one longer (2.69 Å) Si–Si bond lengths. In the sixth Si+0.57- site, Si+0.57- is bonded in a 1-coordinate geometry to three Y3+, two Os+1.75-, and three Si+0.57- atoms. The Si–Si bond length is 2.68 Å. In the seventh Si+0.57- site, Si+0.57- is bonded in a 5-coordinate geometry to two equivalent Y3+, three equivalent Os+1.75-, and four Si+0.57- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7(Si2O5)8 by Materials Project

Ca7(Si2O5)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with five SiO4 tetrahedra and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.50 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.51 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.49 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.92 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–60°. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. All Si–O bond lengths are 1.63 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–72°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. All Si–O bond lengths are 1.63 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–73°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.63 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted linear geometry to one Ca and two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the eleventh O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the twelfth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the thirteenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the fourteenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si trigonal pyramids. In the fifteenth O site, O is bonded to three Ca and one Si atom to form a mixture of distorted corner and edge-sharing OCa3Si tetrahedra. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. In the twentieth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNaCa2(SiO3)8 by Materials Project

KNaCa2(SiO3)8 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. K is bonded to eight O atoms to form distorted KO8 hexagonal bipyramids that share corners with four SiO4 tetrahedra and edges with four SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 2.94–3.22 Å. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.85 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.21–3.05 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with five SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.26–2.44 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and corners with four SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one KO8 hexagonal bipyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent KO8 hexagonal bipyramids and corners with four SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the ninth O site, O is bonded in a linear geometry to two Si atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one Na and one Ca atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ca, and one Si atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Ca, and one O atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ca, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal pyramidal geometry to one Na, two Ca, and one Si atom. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the nineteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca11Si9As16 by Materials Project

Ca11Si9As16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ca–As bond distances ranging from 2.98–3.06 Å. In the second Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ca–As bond distances ranging from 2.97–3.10 Å. In the third Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ca–As bond distances ranging from 2.98–3.09 Å. In the fourth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–As bond distances ranging from 2.96–3.16 Å. In the fifth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ca–As bond distances ranging from 2.98–3.12 Å. In the sixth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ca–As bond distances ranging from 2.97–3.16 Å. In the seventh Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ca–As bond distances ranging from 2.97–3.17 Å. In the eighth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–As bond distances ranging from 2.99–3.17 Å. In the ninth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ca–As bond distances ranging from 2.94–3.12 Å. In the tenth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ca–As bond distances ranging from 2.96–3.11 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ca–As bond distances ranging from 2.96–3.13 Å. There are nine inequivalent Si+2.22+ sites. In the first Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.35–2.42 Å. In the second Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.39–2.47 Å. In the third Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.36–2.43 Å. In the fourth Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.35–2.42 Å. In the fifth Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Si–As bond lengths. In the sixth Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.39–2.41 Å. In the seventh Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.39–2.41 Å. In the eighth Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.39–2.44 Å. In the ninth Si+2.22+ site, Si+2.22+ is bonded in a 2-coordinate geometry to five As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.70–3.04 Å. There are sixteen inequivalent As+2.62- sites. In the first As+2.62- site, As+2.62- is bonded in a 6-coordinate geometry to three Ca2+ and three Si+2.22+ atoms. In the second As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form AsCa4Si2 octahedra that share corners with eight AsCa4Si2 octahedra and edges with eight AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 5–93°. In the third As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form a mixture of corner and edge-sharing AsCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 5–93°. In the fourth As+2.62- site, As+2.62- is bonded to three Ca2+ and three Si+2.22+ atoms to form distorted AsCa3Si3 octahedra that share corners with four AsCa5Si octahedra, edges with five AsCa4Si2 octahedra, and edges with two equivalent AsCa3Si2 square pyramids. The corner-sharing octahedra tilt angles range from 3–83°. In the fifth As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form AsCa4Si2 octahedra that share corners with four AsCa4Si2 octahedra, corners with two equivalent AsCa3Si2 square pyramids, and edges with nine AsCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the sixth As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form a mixture of corner and edge-sharing AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the seventh As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form AsCa5Si octahedra that share corners with five AsCa5Si octahedra, corners with two equivalent AsCa3Si2 square pyramids, and edges with ten AsCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 3–87°. In the eighth As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form AsCa5Si octahedra that share corners with five AsCa5Si octahedra, a cornercorner with one AsCa3Si2 square pyramid, and edges with seven AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 3–83°. In the ninth As+2.62- site, As+2.62- is bonded to three Ca2+ and two Si+2.22+ atoms to form distorted AsCa3Si2 square pyramids that share corners with eight AsCa4Si2 octahedra and edges with three AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–96°. In the tenth As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form a mixture of corner and edge-sharing AsCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 5–92°. In the eleventh As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form AsCa4Si2 octahedra that share corners with eight AsCa5Si octahedra and edges with eight AsCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 3–92°. In the twelfth As+2.62- site, As+2.62- is bonded in a 5-coordinate geometry to three Ca2+ and three Si+2.22+ atoms. In the thirteenth As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form AsCa4Si2 octahedra that share corners with four AsCa4Si2 octahedra, corners with two equivalent AsCa3Si2 square pyramids, and edges with nine AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 5–7°. In the fourteenth As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form AsCa5Si octahedra that share corners with five AsCa4Si2 octahedra and edges with nine AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–92°. In the fifteenth As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form AsCa5Si octahedra that share corners with seven AsCa4Si2 octahedra, edges with nine AsCa4Si2 octahedra, and an edgeedge with one AsCa3Si2 square pyramid. The corner-sharing octahedra tilt angles range from 3–92°. In the sixteenth As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form AsCa5Si octahedra that share corners with five AsCa4Si2 octahedra, a cornercorner with one AsCa3Si2 square pyramid, and edges with seven AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 3–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm5(Co2Si7)2 by Materials Project

Tm5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to twelve Si+1.71- atoms to form TmSi12 cuboctahedra that share corners with four equivalent TmSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Tm–Si bond distances ranging from 2.88–3.05 Å. In the second Tm3+ site, Tm3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Tm–Si bond distances ranging from 2.88–3.08 Å. In the third Tm3+ site, Tm3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Tm–Si bond distances ranging from 2.87–3.07 Å. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to seven Si+1.71- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent TmSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent TmSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.49 Å. In the second Co+2.25+ site, Co+2.25+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.32 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 three Tm3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.59 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Tm3+ and two Si+1.71- atoms. Both Si–Si bond lengths are 2.42 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tm3+, one Co+2.25+, and two Si+1.71- atoms. The Si–Si bond length is 2.40 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to two equivalent Tm3+, three equivalent Co+2.25+, and four Si+1.71- atoms. There are one shorter (2.58 Å) and two longer (2.59 Å) Si–Si bond lengths. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Tm3+, two Co+2.25+, and three Si+1.71- atoms. The Si–Si bond length is 2.53 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Tm3+, two Co+2.25+, and three Si+1.71- atoms. The Si–Si bond length is 2.41 Å. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Tm3+, two Co+2.25+, and three Si+1.71- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Al17Si11B7(H3O31)2 by Materials Project

Na2Al17B7Si11(H3O31)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Na–O bond distances ranging from 2.60–2.86 Å. In the second Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.98 Å. There are seventeen inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.86–2.10 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–2.04 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with two SiO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.06 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.86–2.02 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.89–1.96 Å. In the eighth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.78–2.09 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one BO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.06 Å. In the tenth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.78–2.43 Å. In the eleventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.78–2.07 Å. In the twelfth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Al–O bond distances ranging from 1.86–1.94 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.86–2.04 Å. In the fourteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, a cornercorner with one BO4 tetrahedra, corners with two SiO4 tetrahedra, and edges with three AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Al–O bond distances ranging from 1.89–2.03 Å. In the fifteenth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.78–2.40 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the seventeenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one AlO6 octahedra, corners with three SiO4 tetrahedra, and edges with two AlO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Al–O bond distances ranging from 1.89–1.97 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–55°. There are a spread of B–O bond distances ranging from 1.48–1.52 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.39 Å) B–O bond length. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–56°. There are a spread of Si–O bond distances ranging from 1.57–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. 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 three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra, a cornercorner with one BO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Si–O bond distances ranging from 1.57–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are sixty-two 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 trigonal planar geometry to two Al and one B atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Al and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Al and one B atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two Al and one B atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Na, one B, and one Si atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the tenth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three Al and one H atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe2(SiO4)2 by Materials Project

LiFe2(SiO4)2 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are six inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.05 Å) and two longer (2.10 Å) Li–O bond lengths. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.10 Å) Li–O bond lengths. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.09 Å) and two longer (2.10 Å) Li–O bond lengths. In the fourth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.10 Å) and two longer (2.11 Å) Li–O bond lengths. In the fifth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.05 Å) and two longer (2.09 Å) Li–O bond lengths. In the sixth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.99 Å) and two longer (2.03 Å) Li–O bond lengths. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.89 Å. In the second Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.84 Å) and two longer (1.85 Å) Fe–O bond length. In the third Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.91 Å. In the fourth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.87–1.89 Å. In the fifth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. All Fe–O bond lengths are 1.88 Å. In the sixth Fe site, Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.83–1.89 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 four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.65 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the tenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one Si atom. In the sixteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the twenty-second O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one Si atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–3.13 Å. In the second Mg site, Mg is bonded to two equivalent Mg and eight Si atoms to form a mixture of distorted face and corner-sharing MgMg2Si8 hexagonal bipyramids. Both Mg–Mg bond lengths are 3.22 Å. There are a spread of Mg–Si bond distances ranging from 2.85–3.04 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.11 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.17 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.37 Å) and one longer (2.53 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.40 Å) and two longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.43 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.44 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg 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 2-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.23 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 2.75–3.02 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 2.84–3.16 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.24 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 2.65–2.79 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.19 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.16 Å. In the eighth 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 2.75–3.05 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 (2.52 Å) and one longer (2.62 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 2-coordinate geometry to nine Mg and two Si atoms. The Si–Si bond length is 2.54 Å. 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 2.42 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.39 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.

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 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.05 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 2.90–3.11 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 2.70–2.79 Å. 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 2.68–2.97 Å. In the fifth Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.10 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 2.85–3.05 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.00 Å. In the eighth 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. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.45 Å) and one longer (2.82 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. The Si–Si bond length is 2.59 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 (2.46 Å) and one longer (2.49 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. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.62 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and two 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 2.74–3.06 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 2.77–2.82 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.94 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 2.78–2.83 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 2.73–3.07 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 2.73–3.06 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 2.73–3.06 Å. In the eighth 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 2.74–2.93 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.78 Å. 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 2.76 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 (2.48 Å) and one longer (2.80 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 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.74 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.08 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.05 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.15 Å. In the fourth Mg site, Mg is bonded to six Si atoms to form distorted edge-sharing MgSi6 square pyramids. There are a spread of Mg–Si bond distances ranging from 2.78–3.14 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to two Mg and three Si atoms. There are two shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are two shorter (2.36 Å) and one longer (2.39 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.37 Å) and one longer (2.81 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.43 Å) and one longer (2.64 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded to two equivalent Mg and three Si atoms to form distorted edge-sharing SiMg2Si3 square pyramids. The Si–Si bond length is 2.39 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.13 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.07 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.15 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.19 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.36–2.39 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.48 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three equivalent Mg and four Si atoms. There are one shorter (2.35 Å) and one longer (2.41 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the seventh Si site, Si is bonded in a 5-coordinate geometry to one Mg and four Si atoms. The Si–Si bond length is 2.51 Å. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg 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 six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.16 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 2.74–2.96 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.11 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 2.79–2.98 Å. In the fifth 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 2.66–3.01 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 2.67–2.87 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 2.74–2.99 Å. In the eighth 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 2.75–2.92 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.83 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. The Si–Si bond length is 2.51 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.37 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi2 by Materials Project

MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.23 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 2.70–2.95 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 2.72–2.97 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.14 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.42 Å. In the second Si site, Si is bonded to three Mg and four Si atoms to form distorted corner-sharing SiMg3Si4 pentagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.35–2.44 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.37–2.44 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. Both Si–Si bond lengths are 2.35 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the seventh Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.38 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms.

36 MATERIALS SCIENCE↗