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DOE OSTI2020

Materials Data on Ti20(AlSi3)3 by Materials Project

Ti20(AlSi3)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are sixteen inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, two Al, and four Si atoms. There are one shorter (2.55 Å) and one longer (2.62 Å) Ti–Ti bond lengths. Both Ti–Al bond lengths are 2.69 Å. There are a spread of Ti–Si bond distances ranging from 2.63–2.67 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, one Al, and five Si atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Ti–Ti bond lengths. The Ti–Al bond length is 2.69 Å. There are a spread of Ti–Si bond distances ranging from 2.64–2.68 Å. In the third Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, two Al, and four Si atoms. There are one shorter (2.55 Å) and one longer (2.62 Å) Ti–Ti bond lengths. There are one shorter (2.68 Å) and one longer (2.69 Å) Ti–Al bond lengths. There are a spread of Ti–Si bond distances ranging from 2.63–2.69 Å. In the fourth Ti site, Ti is bonded in a 8-coordinate geometry to two equivalent Ti, one Al, and five Si atoms. There are one shorter (2.57 Å) and one longer (2.60 Å) Ti–Ti bond lengths. The Ti–Al bond length is 2.69 Å. There are a spread of Ti–Si bond distances ranging from 2.63–2.66 Å. In the fifth Ti site, Ti is bonded in a 5-coordinate geometry to one Al and four Si atoms. The Ti–Al bond length is 2.75 Å. There are a spread of Ti–Si bond distances ranging from 2.57–2.82 Å. In the sixth Ti site, Ti is bonded in a 5-coordinate geometry to two Al and three Si atoms. There are one shorter (2.65 Å) and one longer (2.74 Å) Ti–Al bond lengths. There are one shorter (2.56 Å) and two longer (2.82 Å) Ti–Si bond lengths. In the seventh Ti site, Ti is bonded in a 5-coordinate geometry to two Al and three Si atoms. There are one shorter (2.63 Å) and one longer (2.74 Å) Ti–Al bond lengths. There are one shorter (2.55 Å) and two longer (2.83 Å) Ti–Si bond lengths. In the eighth Ti site, Ti is bonded in a 5-coordinate geometry to one Al and four Si atoms. The Ti–Al bond length is 2.64 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.79 Å. In the ninth Ti site, Ti is bonded in a 5-coordinate geometry to two Al and three Si atoms. Both Ti–Al bond lengths are 2.62 Å. There are one shorter (2.70 Å) and two longer (2.79 Å) Ti–Si bond lengths. In the tenth Ti site, Ti is bonded in a 5-coordinate geometry to one Al and four Si atoms. The Ti–Al bond length is 2.63 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.80 Å. In the eleventh Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Al and three Si atoms. Both Ti–Al bond lengths are 2.81 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.73 Å. In the twelfth Ti site, Ti is bonded in a 5-coordinate geometry to two equivalent Al and three Si atoms. Both Ti–Al bond lengths are 2.82 Å. There are a spread of Ti–Si bond distances ranging from 2.56–2.73 Å. In the thirteenth Ti site, Ti is bonded in a 3-coordinate geometry to two equivalent Al and three Si atoms. Both Ti–Al bond lengths are 2.83 Å. There are a spread of Ti–Si bond distances ranging from 2.57–2.72 Å. In the fourteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ti–Si bond distances ranging from 2.59–2.80 Å. In the fifteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ti–Si bond distances ranging from 2.61–2.80 Å. In the sixteenth Ti site, Ti is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Ti–Si bond distances ranging from 2.60–2.80 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Al site, Al is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Al site, Al is bonded in a 11-coordinate geometry to nine Ti atoms. There are nine inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to nine Ti atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 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 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.84 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 2.78–3.09 Å. In the third 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 2.68–3.04 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.28 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 2.65–3.01 Å. In the sixth 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 2.81–3.00 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.39 Å) and one longer (2.76 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.51 Å) and one longer (2.58 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 1-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.35 Å) and one longer (2.79 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.52 Å) and one longer (2.86 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.64 Å. In the sixth Si site, Si is bonded in a 2-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.67 Å) and one longer (2.81 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 10-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.48 Å. In the eighth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm6Si3Ni2 by Materials Project

Sm6Ni2Si3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Sm sites. In the first Sm site, Sm is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Sm–Ni bond lengths are 2.95 Å. There are two shorter (3.01 Å) and one longer (3.13 Å) Sm–Si bond lengths. In the second Sm site, Sm is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (2.87 Å) and one longer (3.01 Å) Sm–Ni bond lengths. Both Sm–Si bond lengths are 3.02 Å. In the third Sm site, Sm is bonded in a 5-coordinate geometry to three Ni and two equivalent Si atoms. There are two shorter (2.88 Å) and one longer (3.15 Å) Sm–Ni bond lengths. Both Sm–Si bond lengths are 3.05 Å. In the fourth Sm site, Sm is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (2.95 Å) and two longer (3.01 Å) Sm–Ni bond lengths. The Sm–Si bond length is 3.15 Å. In the fifth Sm site, Sm is bonded in a 5-coordinate geometry to four Ni and one Si atom. There are two shorter (2.90 Å) and two longer (2.96 Å) Sm–Ni bond lengths. The Sm–Si bond length is 3.22 Å. In the sixth Sm site, Sm is bonded in a 5-coordinate geometry to two equivalent Ni and three Si atoms. Both Sm–Ni bond lengths are 2.95 Å. There are two shorter (3.03 Å) and one longer (3.10 Å) Sm–Si bond lengths. In the seventh Sm site, Sm is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Sm–Si bond distances ranging from 3.03–3.17 Å. In the eighth Sm site, Sm is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Sm–Ni bond length is 3.21 Å. There are a spread of Sm–Si bond distances ranging from 3.05–3.21 Å. In the ninth Sm site, Sm is bonded in a 7-coordinate geometry to one Ni and six Si atoms. The Sm–Ni bond length is 3.12 Å. There are a spread of Sm–Si bond distances ranging from 3.06–3.19 Å. In the tenth Sm site, Sm is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Sm–Ni bond lengths are 3.27 Å. There are a spread of Sm–Si bond distances ranging from 3.07–3.14 Å. In the eleventh Sm site, Sm is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Sm–Ni bond lengths are 3.34 Å. There are three shorter (3.06 Å) and two longer (3.15 Å) Sm–Si bond lengths. In the twelfth Sm site, Sm is bonded in a 7-coordinate geometry to four Ni and three Si atoms. There are two shorter (3.07 Å) and two longer (3.12 Å) Sm–Ni bond lengths. There are two shorter (3.00 Å) and one longer (3.23 Å) Sm–Si bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a body-centered cubic geometry to six Sm and two equivalent Ni atoms. There are one shorter (2.20 Å) and one longer (2.24 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to eight Sm and one Si atom. The Ni–Si bond length is 2.39 Å. In the third Ni site, Ni is bonded in a 9-coordinate geometry to eight Sm and one Si atom. The Ni–Si bond length is 2.39 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Sm, two Ni, and one Si atom. The Si–Si bond length is 2.51 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are two shorter (2.41 Å) and one longer (2.42 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Sm and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca16MgAl14Si9O56 by Materials Project

Ca16MgAl14Si9O56 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ca sites. In the first 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 2.31–2.65 Å. In the second Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.50 Å. In the third 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 2.26–2.84 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 2.35–3.00 Å. In the fifth Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.22–2.74 Å. In the sixth 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 2.19–2.89 Å. In the seventh 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 2.25–2.94 Å. In the eighth Ca site, Ca is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.38 Å. In the ninth 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 2.29–2.71 Å. In the tenth Ca site, Ca is bonded to four O atoms to form distorted CaO4 trigonal pyramids that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.23–2.44 Å. In the eleventh 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 2.22–2.98 Å. In the twelfth 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 2.38–3.11 Å. In the thirteenth 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 2.28–2.80 Å. In the fourteenth Ca site, Ca is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.67 Å. In the fifteenth 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 2.23–2.80 Å. In the sixteenth Ca site, Ca is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.83 Å. Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.62 Å. There are fourteen inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the second Al site, Al is bonded to five O atoms to form AlO5 trigonal bipyramids that share corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–2.02 Å. In the third Al site, Al is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.38 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the ninth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.83–1.90 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.79 Å) Al–O bond length. In the eleventh Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one CaO4 trigonal pyramid. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with two AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the thirteenth Al site, Al is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.40 Å. In the fourteenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.82 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one CaO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.73 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. 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 AlO4 tetrahedra and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with two equivalent CaO4 trigonal pyramids. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Al, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca, one Al, and one Si atom. In the fifth O site, O is bonded in a 5-coordinate geometry to three Ca, one Mg, and one O atom. The O–O bond length is 1.54 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Mg, and one Si atom. In the seventh O site, O is bonded to two Ca and two Al atoms to form distorted edge-sharing OCa2Al2 tetrahedra. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the ninth O site, O is bonded to three Ca and one Al atom to form a mixture of distorted edge and corner-sharing OCa3Al tetrahedra. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to two Ca and two Al atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Ca and two Al atoms. In the thirteenth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si trigonal pyramids. In the fourteenth O site, O is bonded in a 1-coordinate geometry to four Ca and one Si atom. In the fifteenth O site, O is bonded to two Ca and two Al atoms to form a mixture of distorted edge and corner-sharing OCa2Al2 trigonal pyramids. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Al, and one Si atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Ca and one Si atom. In the eighteenth O site, O is bonded to two Ca and two Al atoms to form a mixture of distorted edge and corner-sharing OCa2Al2 tetrahedra. 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 to three Ca and one Al atom to form distorted OCa3Al trigonal pyramids that share corners with two equivalent OCa3Al tetrahedra and an edgeedge with one OCa2Al2 trigonal pyramid. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to one Ca, one Mg, one Al, and one O atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a 2-coordinate geometry to one Ca, two Al, and one Si atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Ca and two Al atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 2-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-first O site, O is bonded in a distorted T-shaped geometry to one Ca and two Al atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and two Si atoms. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a distorted water-like geometry to one Ca and two Al atoms. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Ca and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted T-shaped geometry to one Ca, on

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti13Si31Ni40 by Materials Project

Ti13Ni40Si31 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Ti sites. In the first Ti site, Ti is bonded in a 6-coordinate geometry to one Ti, six equivalent Ni, and six equivalent Si atoms. The Ti–Ti bond length is 2.70 Å. All Ti–Ni bond lengths are 2.75 Å. All Ti–Si bond lengths are 2.83 Å. In the second Ti site, Ti is bonded in a 9-coordinate geometry to one Ti, nine Ni, and seven Si atoms. The Ti–Ti bond length is 3.07 Å. There are a spread of Ti–Ni bond distances ranging from 2.72–2.99 Å. There are a spread of Ti–Si bond distances ranging from 2.65–3.12 Å. In the third Ti site, Ti is bonded in a 11-coordinate geometry to ten Ni and seven Si atoms. There are a spread of Ti–Ni bond distances ranging from 2.67–2.93 Å. There are a spread of Ti–Si bond distances ranging from 2.64–2.97 Å. In the fourth Ti site, Ti is bonded in a 7-coordinate geometry to nine Ni and six Si atoms. There are a spread of Ti–Ni bond distances ranging from 2.67–2.82 Å. There are two shorter (2.70 Å) and four longer (2.76 Å) Ti–Si bond lengths. There are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ti, two equivalent Ni, and six Si atoms to form distorted NiTi4Si6Ni2 cuboctahedra that share corners with six SiTi3Si2Ni7 cuboctahedra, faces with two equivalent NiTi4Si6Ni2 cuboctahedra, and faces with four SiTi3Si2Ni7 cuboctahedra. Both Ni–Ni bond lengths are 2.59 Å. There are a spread of Ni–Si bond distances ranging from 2.32–2.43 Å. In the second Ni site, Ni is bonded in a 11-coordinate geometry to three Ti, four Ni, and four Si atoms. There are a spread of Ni–Ni bond distances ranging from 2.52–2.70 Å. There are a spread of Ni–Si bond distances ranging from 2.26–2.36 Å. In the third Ni site, Ni is bonded in a 11-coordinate geometry to three Ti, three Ni, and five Si atoms. Both Ni–Ni bond lengths are 2.66 Å. There are a spread of Ni–Si bond distances ranging from 2.35–2.64 Å. In the fourth Ni site, Ni is bonded in a 11-coordinate geometry to five Ni and six Si atoms. There are four shorter (2.55 Å) and one longer (2.58 Å) Ni–Ni bond lengths. There are a spread of Ni–Si bond distances ranging from 2.34–2.42 Å. In the fifth Ni site, Ni is bonded in a 6-coordinate geometry to four Ti, four equivalent Ni, and four Si atoms. All Ni–Ni bond lengths are 2.71 Å. There are two shorter (2.26 Å) and two longer (2.34 Å) Ni–Si bond lengths. In the sixth Ni site, Ni is bonded in a 12-coordinate geometry to three Ti, four Ni, and five Si atoms. The Ni–Ni bond length is 2.52 Å. There are a spread of Ni–Si bond distances ranging from 2.33–2.44 Å. In the seventh Ni site, Ni is bonded in a 12-coordinate geometry to three Ti, three Ni, and six Si atoms. The Ni–Ni bond length is 2.45 Å. There are a spread of Ni–Si bond distances ranging from 2.36–2.66 Å. In the eighth Ni site, Ni is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Si atoms. All Ni–Si bond lengths are 2.32 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a distorted body-centered cubic geometry to two equivalent Ti and eight Ni atoms. In the second Si site, Si is bonded to three Ti, seven Ni, and two equivalent Si atoms to form distorted SiTi3Si2Ni7 cuboctahedra that share corners with two equivalent NiTi4Si6Ni2 cuboctahedra, corners with two equivalent SiTi3Si2Ni7 cuboctahedra, a faceface with one NiTi4Si6Ni2 cuboctahedra, and faces with four SiTi3Si2Ni7 cuboctahedra. Both Si–Si bond lengths are 2.62 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Ti and six Ni atoms. In the fourth Si site, Si is bonded to four Ti, six Ni, and two equivalent Si atoms to form SiTi4Si2Ni6 cuboctahedra that share corners with two equivalent NiTi4Si6Ni2 cuboctahedra, an edgeedge with one SiTi4Si2Ni6 cuboctahedra, faces with two equivalent NiTi4Si6Ni2 cuboctahedra, and faces with eight SiTi3Si2Ni7 cuboctahedra. Both Si–Si bond lengths are 2.49 Å. In the fifth Si site, Si is bonded in a 12-coordinate geometry to three Ti, six Ni, and three Si atoms. The Si–Si bond length is 2.68 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to three equivalent Ti and six equivalent Ni atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to three Ti and six Ni atoms. In the eighth Si site, Si is bonded in a 10-coordinate geometry to two equivalent Ti and eight Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 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 2.64–2.96 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 2.64–2.98 Å. In the third Mg site, Mg is bonded in a 7-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.81 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and ten Si atoms. Both Mg–Mg bond lengths are 2.87 Å. There are a spread of Mg–Si bond distances ranging from 2.71–3.17 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.86 Å. In the sixth 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 2.93–3.18 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to five Mg and one Si atom. The Si–Si bond length is 2.39 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.87 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to two equivalent Mg and three Si atoms. There are one shorter (2.40 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. Both Si–Si bond lengths are 2.87 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.87 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to seven Mg atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. Both Si–Si bond lengths are 2.87 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. Both Si–Si bond lengths are 2.87 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy10Si17 by Materials Project

Dy10Si17 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a 8-coordinate geometry to eleven Si atoms. There are a spread of Dy–Si bond distances ranging from 2.95–3.36 Å. In the second Dy site, Dy is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Dy–Si bond distances ranging from 2.91–3.31 Å. In the third Dy site, Dy is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Dy–Si bond distances ranging from 2.92–3.25 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Dy and three Si atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Dy and two equivalent Si atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to six Dy and two Si atoms. The Si–Si bond length is 2.42 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Dy and two Si atoms. There are one shorter (2.39 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Dy and three Si atoms. There are one shorter (2.35 Å) and two longer (2.44 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Dy and three Si atoms. The Si–Si bond length is 2.43 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Dy and three Si atoms. There are one shorter (2.33 Å) and one longer (2.40 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Dy and two Si atoms. In the ninth Si site, Si is bonded in a 9-coordinate geometry to six Dy and three Si atoms. In the tenth Si site, Si is bonded in a 6-coordinate geometry to six Dy and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K3Ca2Mg10Si16(HO12)4 by Materials Project

K3Ca2Mg10Si16(HO12)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 1-coordinate geometry to four O atoms. There are a spread of K–O bond distances ranging from 2.39–2.80 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.34–2.77 Å. Ca is bonded in a 7-coordinate geometry to one H and six O atoms. The Ca–H bond length is 2.24 Å. There are a spread of Ca–O bond distances ranging from 2.23–2.42 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to one H and five O atoms. The Mg–H bond length is 2.07 Å. There are a spread of Mg–O bond distances ranging from 1.89–2.34 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.40 Å. In the third Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.87–2.17 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.48 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.95–2.52 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 SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the second Si site, Si is bonded to four O atoms to form distorted SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiHO4 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.75 Å. In the third 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 1.61–1.69 Å. 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 1.62–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.68 Å. In the sixth Si site, Si is bonded to five O atoms to form distorted SiO5 trigonal bipyramids that share corners with two SiO4 tetrahedra and a cornercorner with one SiHO4 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.68–1.94 Å. In the seventh Si site, Si is bonded in a see-saw-like geometry to four O atoms. There are a spread of Si–O bond distances ranging from 1.69–1.82 Å. In the eighth Si site, Si is bonded to one H and four O atoms to form distorted SiHO4 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra and a cornercorner with one SiO5 trigonal bipyramid. The Si–H bond length is 1.61 Å. There are a spread of Si–O bond distances ranging from 1.68–1.76 Å. There are two inequivalent H sites. In the first H site, H is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mg, and one Si atom. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one K, one Ca, one Si, and one O atom. The O–O bond length is 1.47 Å. 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 distorted trigonal pyramidal geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to two Mg and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one K, one Mg, and two Si atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to one K, two Mg, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mg, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two equivalent Mg and one O atom. The O–O bond length is 1.39 Å. In the eleventh O site, O is bonded in a 3-coordinate geometry to one K, one Mg, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one K and two Si atoms. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one O atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one K, one Ca, one Si, and one H atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one Si atom. In the eighteenth O site, O is bonded in a 3-coordinate geometry to one Mg and two Si atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one K and two Si atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to one K, two Mg, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Si atoms. In the twenty-third O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg17(SiO3)16 by Materials Project

Mg17(SiO3)16 is Esseneite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are thirteen inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.37 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.44 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are four shorter (2.08 Å) and two longer (2.47 Å) Mg–O bond lengths. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with five MgO6 octahedra. There are four shorter (2.04 Å) and two longer (2.31 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.41 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.49 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (1.97 Å) and two longer (2.03 Å) Mg–O bond lengths. In the ninth Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.05–2.45 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.33 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with three MgO6 octahedra, and edges with two equivalent SiO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.41 Å. In the twelfth Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.60 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.27 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 five MgO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–61°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–61°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 32–60°. 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 corners with five MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–64°. There are a spread of Si–O bond distances ranging from 1.60–1.73 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of Si–O bond distances ranging from 1.61–1.75 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MgO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one MgO6 octahedra. The corner-sharing octahedra tilt angles range from 31–60°. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the second O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the third O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the fourth O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the eighth O site, O is bonded to three Mg and one Si atom to form distorted edge-sharing OMg3Si tetrahedra. In the ninth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Mg and two Si atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Mg and two Si atoms. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Mg and two Si atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the eighteenth O site, O is bonded to three Mg and one Si atom to form distorted corner-sharing OMg3Si trigonal pyramids. In the nineteenth O site, O is bonded to three Mg and one Si atom to form a mixture of distorted edge and corner-sharing OMg3Si trigonal pyramids. In the twentieth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the twenty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twenty-third O site, O is bonded in a distorted T-shaped geometry to two Mg and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mg3Cu9(SiO3)16 by Materials Project

Li8Mg3Cu9(SiO3)16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.46 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.45 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.46 Å. In the fourth Li site, Li is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.97–2.47 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CuO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.03–2.27 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CuO5 square pyramids. There are four shorter (2.04 Å) and two longer (2.26 Å) Mg–O bond lengths. There are five inequivalent Cu sites. In the first Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with five SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.47 Å. In the second Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with five SiO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.48 Å. In the third Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with five SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.96–2.47 Å. In the fourth Cu site, Cu is bonded to five O atoms to form distorted CuO5 square pyramids that share corners with five SiO4 tetrahedra, an edgeedge with one MgO6 octahedra, an edgeedge with one CuO6 octahedra, and an edgeedge with one CuO5 square pyramid. There are a spread of Cu–O bond distances ranging from 1.94–2.48 Å. In the fifth Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six SiO4 tetrahedra and edges with four CuO5 square pyramids. There are four shorter (2.02 Å) and two longer (2.31 Å) Cu–O bond lengths. There are eight 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 MgO6 octahedra, corners with two CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with three CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–52°. There is two shorter (1.63 Å) and two longer (1.68 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 two MgO6 octahedra, corners with three CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There is two shorter (1.63 Å) and two longer (1.68 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 MgO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with two CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one CuO6 octahedra, corners with three CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–52°. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one CuO6 octahedra, corners with three CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–53°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent CuO5 square pyramids, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Li and two Si atoms. In the second O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Si atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li and two Si atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to one Mg, one Cu, and one Si atom. In the fifth O site, O is bonded in a 3-coordinate geometry to one Li and two Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one Mg, one Cu, and one Si atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg, two Cu, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one Si atom. In the ninth O site, O is bonded to one Li, one Mg, one Cu, and one Si atom to form corner-sharing OLiMgCuSi tetrahedra. In the tenth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg, two Cu, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one Si atom. In the twelfth O site, O is bonded to one Li, one Mg, one Cu, and one Si atom to form corner-sharing OLiMgCuSi tetrahedra. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Li and two Si atoms. In the fourteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li and two Si atoms. In the fifteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li and two Si atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Mg, one Cu, and one Si atom. In the seventeenth O site, O is bonded in a 3-coordinate geometry to one Li and two Si atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two Cu and one Si atom. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Cu and one Si atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one Si atom. In the twenty-first O site, O is bonded to one Li, one Mg, one Cu, and one Si atom to form corner-sharing OLiMgCuSi tetrahedra. In the twenty-second O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg, two Cu, and one Si atom. In the twenty-third O site, O is bonded in a 3-coordinate geometry to one Li, one Cu, and one Si atom. In the twenty-fourth O site, O is bonded to one Li, two Cu, and one Si atom to form corner-sharing OLiCu2Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 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 3-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.20 Å. In the second Mg site, Mg is bonded in a 2-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.17 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.14 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.11 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 2.75–2.83 Å. In the sixth 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 2.70–3.23 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 a spread of Si–Si bond distances ranging from 2.39–2.49 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.38 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 six Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.46 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 2-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.56 Å) and one longer (2.62 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.42 Å. In the seventh Si site, Si is bonded in a 5-coordinate geometry to two Mg and three Si atoms. In the eighth 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 Mg3Si4 by Materials Project

Mg3Si4 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 to one Mg and six Si atoms to form distorted MgMgSi6 octahedra that share corners with three equivalent SiMg4Si3 pentagonal bipyramids. The Mg–Mg bond length is 3.25 Å. There are a spread of Mg–Si bond distances ranging from 2.81–2.96 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to three Mg and seven Si atoms. There are one shorter (3.22 Å) and one longer (3.26 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.78–3.19 Å. In the third 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 2.69–3.01 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.09 Å. In the fifth 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 2.71–3.12 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.66–3.15 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 SiMg4Si3 pentagonal bipyramids that share corners with three equivalent MgMgSi6 octahedra. The corner-sharing octahedra tilt angles range from 37–123°. There are a spread of Si–Si bond distances ranging from 2.38–2.43 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.43 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.37 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.41 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 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 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.12 Å. In the second 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 2.70–2.90 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.02 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.84–3.02 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.25 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.12 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.65 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.41 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are two shorter (2.43 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. The Si–Si bond length is 2.43 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.48 Å) and one longer (2.49 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. The Si–Si bond length is 2.57 Å. In the eighth Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 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 7-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.87–3.30 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.23 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to two Mg and seven Si atoms. The Mg–Mg bond length is 3.05 Å. There are a spread of Mg–Si bond distances ranging from 2.70–3.17 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and six Si atoms. There are one shorter (2.91 Å) and one longer (2.92 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.09 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are one shorter (3.05 Å) and one longer (3.12 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.73–3.07 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to three Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.19 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.09 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.78 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.56–2.77 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.91 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.63 Å. In the seventh Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.64 Å. In the eighth Si site, Si is bonded in a 6-coordinate geometry to four Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 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 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.05 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 2.80–3.12 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 2.68–3.00 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.10 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.14 Å. In the sixth 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 2.80–3.17 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.80 Å. 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 2.45 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.63 Å) and one longer (2.67 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. The Si–Si bond length is 2.48 Å. In the fifth Si site, Si is bonded in a 2-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 11-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.50 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al(SiO3)2 by Materials Project

Al(SiO3)2 is Low Tridymite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.75 Å) Al–O bond length. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.76 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 AlO4 tetrahedra and corners with two SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.65 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 SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. 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 SiO4 tetrahedra and corners with three AlO4 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 corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.64 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 (1.62 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 SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. 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 one Al and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si 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 bent 150 degrees geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si 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 bent 150 degrees geometry to one Al and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 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 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.15 Å. In the second Mg site, Mg is bonded to six Si atoms to form distorted corner-sharing MgSi6 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.79–3.19 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 2.73–2.94 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.09 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.17 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.05 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 2.44–2.53 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.95 Å. In the third Si site, Si is bonded in a 2-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.61–2.71 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.43 Å. 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 2.57 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. Both Si–Si bond lengths are 2.47 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 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 12-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.99 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.20 Å) and one longer (3.21 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.74–3.03 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to two equivalent Mg and six Si atoms. There are one shorter (3.22 Å) and one longer (3.24 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.73–3.04 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.92–3.10 Å. In the fifth 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 2.73–2.98 Å. In the sixth 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 2.81–2.91 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.70 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.40 Å. In the third Si site, Si is bonded in a 12-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.73–2.81 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.61 Å) and one longer (2.82 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are two shorter (2.46 Å) and one longer (2.70 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 12-coordinate geometry to six Mg and four Si atoms. The Si–Si bond length is 2.76 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms.

36 MATERIALS SCIENCE↗