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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 2.67–3.09 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 2.67–2.95 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 2.75–3.00 Å. In the fourth 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 2.67–3.12 Å. In the fifth 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 2.67–3.04 Å. In the sixth 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 2.75–3.13 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 2.43–2.48 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.50 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 five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.55 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.50 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.46 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 2-coordinate geometry to five Mg and 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 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.89 Å. In the 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 2.77–3.10 Å. In the third 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 2.69–3.13 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.19 Å. In the fifth 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 2.74–3.12 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.09 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.61 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.62 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.46 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. In the sixth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.56 Å) and one longer (2.76 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the eighth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on 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 6-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.13 Å. In the second Mg site, Mg is bonded to five Si atoms to form distorted edge-sharing MgSi5 trigonal bipyramids. There are a spread of Mg–Si bond distances ranging from 2.69–2.96 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 2.74–2.89 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 2.71–3.08 Å. In the fifth 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 2.72–3.03 Å. In the sixth 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 2.80–3.13 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.40 Å) and one longer (2.41 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.39 Å) and one longer (2.40 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.74 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 7-coordinate geometry to two equivalent Mg and five Si atoms. There are two shorter (2.39 Å) and one longer (2.43 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two equivalent 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 distorted tetrahedral geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.74 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and eight Si atoms. There are one shorter (3.13 Å) and one longer (3.19 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.76–3.23 Å. In the third 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 2.66–3.08 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 2.66–3.04 Å. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.04 Å. In the sixth 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 2.70–3.15 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 2.37–2.49 Å. In the second 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 2.39–2.86 Å. In the third 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 2.42–2.50 Å. 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 2.35 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.41 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the eighth Si site, Si is bonded in a 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 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.15 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 2.73–3.00 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 2.78–2.93 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.89 Å. In the fifth Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.06 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 2.63–3.25 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the second Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.47 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.43 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. Both Si–Si bond lengths are 2.42 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.60 Å) and one longer (2.67 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are one shorter (2.75 Å) and one longer (2.78 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. In the eighth Si site, Si is bonded in a 6-coordinate geometry to four Mg and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Na4Ca5(Si6O17)2 by Materials Project

K2Na4Ca5(Si6O17)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.66–3.21 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 2.83–3.41 Å. There are four inequivalent Na sites. In the first Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share a cornercorner with one CaO6 octahedra, corners with four SiO4 tetrahedra, and edges with two equivalent CaO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Na–O bond distances ranging from 2.43–2.79 Å. In the second Na site, Na is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.54 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.92 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.26 Å) and two longer (2.67 Å) Na–O bond lengths. There are three inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four SiO4 tetrahedra, a cornercorner with one NaO5 trigonal bipyramid, and edges with two equivalent CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.50 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 2.19–2.71 Å. In the third Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with four SiO4 tetrahedra, edges with three CaO6 octahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.35–2.50 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 a cornercorner with one CaO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the second 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 50–58°. There are a spread of Si–O bond distances ranging from 1.63–1.68 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 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 80°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 63°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one NaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.58–1.69 Å. In the seventh 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 octahedral tilt angles are 60°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. 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 1.63–1.65 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ca, 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 bent 150 degrees geometry to one K and two Si atoms. In the fourth O site, O is bonded in a distorted water-like geometry to one K, one Na, and two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two equivalent Si atoms. In the sixth O site, O is bonded in a 3-coordinate geometry to one K and two equivalent 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 distorted bent 150 degrees geometry to one K and two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Na and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one Si atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one K, two equivalent Ca, and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one K, two equivalent Ca, and one Si atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one K, two equivalent Ca, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K and two Si atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one K, one Na, and one Si atom. In the seventeenth O site, O is bonded to two Na, one Ca, and one Si atom to form distorted ONa2CaSi tetrahedra that share corners with two equivalent ONa2CaSi tetrahedra and a cornercorner with one ONaCa3 trigonal pyramid. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the nineteenth O site, O is bonded in a see-saw-like geometry to one Na and three Ca atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to two Na and two equivalent Ca atoms. In the twenty-first O site, O is bonded to one Na and three Ca atoms to form distorted corner-sharing ONaCa3 trigonal pyramids. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Na, two equivalent Ca, and one Si atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to one K and two equivalent Si atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to one Na and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb13Co40Si31 by Materials Project

Nb13Co40Si31 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 11-coordinate geometry to one Nb, nine Co, and seven Si atoms. The Nb–Nb bond length is 3.18 Å. There are a spread of Nb–Co bond distances ranging from 2.63–2.96 Å. There are a spread of Nb–Si bond distances ranging from 2.70–3.06 Å. In the second Nb site, Nb is bonded in a 7-coordinate geometry to ten Co and seven Si atoms. There are a spread of Nb–Co bond distances ranging from 2.68–2.91 Å. There are a spread of Nb–Si bond distances ranging from 2.64–2.96 Å. In the third Nb site, Nb is bonded in a 3-coordinate geometry to nine Co and six Si atoms. There are a spread of Nb–Co bond distances ranging from 2.66–2.80 Å. There are two shorter (2.68 Å) and four longer (2.76 Å) Nb–Si bond lengths. In the fourth Nb site, Nb is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Nb–Co bond lengths are 2.66 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to four Nb, four equivalent Co, and four Si atoms. All Co–Co bond lengths are 2.66 Å. There are two shorter (2.27 Å) and two longer (2.34 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to three equivalent Nb and six equivalent Si atoms. All Co–Si bond lengths are 2.33 Å. In the third Co site, Co is bonded to three Nb, three Co, and six Si atoms to form a mixture of distorted corner, edge, and face-sharing CoNb3Co3Si6 cuboctahedra. There are one shorter (2.48 Å) and two longer (2.52 Å) Co–Co bond lengths. There are a spread of Co–Si bond distances ranging from 2.37–2.60 Å. In the fourth Co site, Co is bonded in a 11-coordinate geometry to three Nb, four Co, and four Si atoms. There are a spread of Co–Co bond distances ranging from 2.54–2.69 Å. There are a spread of Co–Si bond distances ranging from 2.27–2.38 Å. In the fifth Co site, Co is bonded to four equivalent Nb, two equivalent Co, and six Si atoms to form distorted face-sharing CoNb4Co2Si6 cuboctahedra. Both Co–Co bond lengths are 2.56 Å. There are a spread of Co–Si bond distances ranging from 2.30–2.40 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to three Nb, four Co, and five Si atoms. The Co–Co bond length is 2.57 Å. There are a spread of Co–Si bond distances ranging from 2.32–2.45 Å. In the seventh Co site, Co is bonded in a 6-coordinate geometry to four equivalent Co and six Si atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.44 Å. In the eighth Co site, Co is bonded in a 11-coordinate geometry to three Nb, three Co, and five Si atoms. Both Co–Co bond lengths are 2.64 Å. There are a spread of Co–Si bond distances ranging from 2.38–2.67 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 12-coordinate geometry to two equivalent Nb and eight Co atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Nb and six Co atoms. In the third Si site, Si is bonded in a distorted q6 geometry to three equivalent Nb and six equivalent Co atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to two equivalent Nb and eight Co atoms. In the fifth Si site, Si is bonded in a 12-coordinate geometry to three Nb, six Co, and three Si atoms. There are two shorter (2.59 Å) and one longer (2.64 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 10-coordinate geometry to two equivalent Nb, six Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å. In the seventh Si site, Si is bonded in a 6-coordinate geometry to two equivalent Nb and six Co atoms. In the eighth Si site, Si is bonded in a 12-coordinate geometry to three Nb, seven Co, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta13Co40Si31 by Materials Project

Ta13Co40Si31 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are four inequivalent Ta sites. In the first Ta site, Ta is bonded in a 9-coordinate geometry to one Ta, nine Co, and seven Si atoms. The Ta–Ta bond length is 3.19 Å. There are a spread of Ta–Co bond distances ranging from 2.63–2.96 Å. There are a spread of Ta–Si bond distances ranging from 2.70–3.06 Å. In the second Ta site, Ta is bonded in a 7-coordinate geometry to ten Co and seven Si atoms. There are a spread of Ta–Co bond distances ranging from 2.68–2.90 Å. There are a spread of Ta–Si bond distances ranging from 2.65–2.95 Å. In the third Ta site, Ta is bonded in a 3-coordinate geometry to nine Co and six Si atoms. There are a spread of Ta–Co bond distances ranging from 2.66–2.81 Å. There are two shorter (2.68 Å) and four longer (2.75 Å) Ta–Si bond lengths. In the fourth Ta site, Ta is bonded in a distorted hexagonal planar geometry to six equivalent Co atoms. All Ta–Co bond lengths are 2.66 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded in a 6-coordinate geometry to four Ta, four equivalent Co, and four Si atoms. All Co–Co bond lengths are 2.65 Å. There are two shorter (2.27 Å) and two longer (2.34 Å) Co–Si bond lengths. In the second Co site, Co is bonded in a 9-coordinate geometry to three equivalent Ta and six equivalent Si atoms. All Co–Si bond lengths are 2.33 Å. In the third Co site, Co is bonded to three Ta, three Co, and six Si atoms to form distorted CoTa3Co3Si6 cuboctahedra that share a cornercorner with one CoTa3Co3Si6 cuboctahedra, corners with two equivalent SiTa3Co6Si3 cuboctahedra, edges with two equivalent CoTa3Co3Si6 cuboctahedra, faces with two equivalent SiTa3Co6Si3 cuboctahedra, and faces with four CoTa3Co3Si6 cuboctahedra. There are one shorter (2.48 Å) and two longer (2.53 Å) Co–Co bond lengths. There are a spread of Co–Si bond distances ranging from 2.37–2.62 Å. In the fourth Co site, Co is bonded in a 11-coordinate geometry to three Ta, four Co, and four Si atoms. There are a spread of Co–Co bond distances ranging from 2.54–2.69 Å. There are a spread of Co–Si bond distances ranging from 2.27–2.38 Å. In the fifth Co site, Co is bonded to four equivalent Ta, two equivalent Co, and six Si atoms to form distorted CoTa4Co2Si6 cuboctahedra that share edges with two equivalent SiTa3Co6Si3 cuboctahedra, faces with two equivalent SiTa3Co6Si3 cuboctahedra, and faces with four CoTa3Co3Si6 cuboctahedra. Both Co–Co bond lengths are 2.56 Å. There are a spread of Co–Si bond distances ranging from 2.30–2.40 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to three Ta, four Co, and five Si atoms. The Co–Co bond length is 2.58 Å. There are a spread of Co–Si bond distances ranging from 2.31–2.45 Å. In the seventh Co site, Co is bonded in a 6-coordinate geometry to four equivalent Co and six Si atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.44 Å. In the eighth Co site, Co is bonded in a 11-coordinate geometry to three Ta, three Co, and five Si atoms. Both Co–Co bond lengths are 2.64 Å. There are a spread of Co–Si bond distances ranging from 2.37–2.67 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Ta and eight Co atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Ta and six Co atoms. In the third Si site, Si is bonded in a distorted q6 geometry to three equivalent Ta and six equivalent Co atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to two equivalent Ta and eight Co atoms. In the fifth Si site, Si is bonded to three Ta, six Co, and three Si atoms to form distorted SiTa3Co6Si3 cuboctahedra that share a cornercorner with one SiTa3Co6Si3 cuboctahedra, corners with two equivalent CoTa3Co3Si6 cuboctahedra, an edgeedge with one CoTa4Co2Si6 cuboctahedra, faces with two equivalent SiTa3Co6Si3 cuboctahedra, and faces with three CoTa3Co3Si6 cuboctahedra. There are two shorter (2.59 Å) and one longer (2.62 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 10-coordinate geometry to two equivalent Ta, six Co, and two equivalent Si atoms. Both Si–Si bond lengths are 2.49 Å. In the seventh Si site, Si is bonded in a 12-coordinate geometry to two equivalent Ta and six Co atoms. In the eighth Si site, Si is bonded in a 12-coordinate geometry to three Ta, seven Co, and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaAl2(SiO5)2 by Materials Project

BaAl2Si2O8O2 crystallizes in the monoclinic Pm space group. The structure is two-dimensional and consists of eight hydrogen peroxide molecules and one BaAl2Si2O8 sheet oriented in the (0, 0, 1) direction. In the BaAl2Si2O8 sheet, there are five inequivalent Ba sites. In the first Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are one shorter (2.61 Å) and two longer (2.62 Å) Ba–O bond lengths. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are two shorter (2.62 Å) and one longer (2.63 Å) Ba–O bond lengths. In the third Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. All Ba–O bond lengths are 2.63 Å. In the fourth Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ba–O bond distances ranging from 2.60–2.62 Å. In the fifth Ba site, Ba is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.65 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 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 and corners with three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. 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 three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. 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 three AlO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. 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 AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.57 Å) and three longer (1.69 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 AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three 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 a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. 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 three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.57–1.69 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is one shorter (1.58 Å) and three longer (1.68 Å) Si–O bond length. There are thirty-four inequivalent O sites. In the first O site, O is bonded in a linear geometry to one Al and one Si atom. In the second O site, O is bonded in a linear geometry to one Al and one Si atom. In the third O site, O is bonded in a linear geometry to one Al and one Si atom. In the fourth O site, O is bonded in a linear geometry to one Al and one Si atom. In the fifth O site, O is bonded in a linear geometry to one Al and one Si atom. In the sixth O site, O is bonded in a linear geometry to one Al and one Si atom. In the seventh O site, O is bonded in a linear geometry to one Al and one Si atom. In the eighth O site, O is bonded in a linear geometry to one Al and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two equivalent Al atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ba and two equivalent Al atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to one Ba and two Al atoms. In the fourteenth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Si atoms. In the seventeenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Ba and two Al atoms. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Ba and two Al atoms. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ba and two Al atoms. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to one Ba and two Al atoms. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to one Ba and two Al 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 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.95 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 2.70–3.06 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 2.68–2.88 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.81 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 12-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.86–3.10 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.55 Å. In the third Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and three Si atoms. The Si–Si bond length is 2.39 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two equivalent Si atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to seven Mg atoms to form distorted face-sharing SiMg7 pentagonal bipyramids. In the seventh Si site, Si is bonded in a 5-coordinate geometry to three Mg and two Si atoms. The Si–Si bond length is 2.44 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 Al3Fe2Si3 by Materials Project

Fe2Al3Si3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Fe sites. In the first Fe site, Fe is bonded in a 10-coordinate geometry to five Al and five Si atoms. There are a spread of Fe–Al bond distances ranging from 2.46–2.66 Å. There are a spread of Fe–Si bond distances ranging from 2.28–2.44 Å. In the second Fe site, Fe is bonded in a 9-coordinate geometry to four Al and five Si atoms. There are a spread of Fe–Al bond distances ranging from 2.51–2.62 Å. There are a spread of Fe–Si bond distances ranging from 2.25–2.45 Å. In the third Fe site, Fe is bonded in a 10-coordinate geometry to six Al and four Si atoms. There are a spread of Fe–Al bond distances ranging from 2.40–2.85 Å. There are a spread of Fe–Si bond distances ranging from 2.29–2.50 Å. In the fourth Fe site, Fe is bonded in a 10-coordinate geometry to six Al and four Si atoms. There are a spread of Fe–Al bond distances ranging from 2.40–2.73 Å. There are a spread of Fe–Si bond distances ranging from 2.31–2.52 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to three Fe, four Al, and five Si atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.88 Å. There are a spread of Al–Si bond distances ranging from 2.53–3.04 Å. In the second Al site, Al is bonded in a 1-coordinate geometry to three Fe, four Al, and four Si atoms. There are one shorter (2.77 Å) and one longer (2.89 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.51–2.94 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to four Fe, three Al, and five Si atoms. There are one shorter (2.70 Å) and one longer (2.83 Å) Al–Al bond lengths. There are a spread of Al–Si bond distances ranging from 2.60–3.03 Å. In the fourth Al site, Al is bonded in a 11-coordinate geometry to four Fe, three Al, and four Si atoms. The Al–Al bond length is 2.59 Å. There are a spread of Al–Si bond distances ranging from 2.57–2.64 Å. In the fifth Al site, Al is bonded in a 8-coordinate geometry to three Fe, two Al, and five Si atoms. There are a spread of Al–Si bond distances ranging from 2.51–2.76 Å. In the sixth Al site, Al is bonded in a 12-coordinate geometry to four Fe and six Si atoms. There are a spread of Al–Si bond distances ranging from 2.48–2.98 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Fe and six Al atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to three Fe and seven Al atoms. In the third Si site, Si is bonded in a 4-coordinate geometry to three Fe, three Al, and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.65–2.69 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to three Fe, five Al, and two Si atoms. The Si–Si bond length is 2.67 Å. In the fifth Si site, Si is bonded in a 10-coordinate geometry to three Fe, five Al, and two Si atoms. The Si–Si bond length is 2.74 Å. In the sixth Si site, Si is bonded in a 10-coordinate geometry to three Fe, three Al, and four Si atoms. The Si–Si bond length is 2.60 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr10Sm6Al6Si30N54O7 by Materials Project

Sr10Sm6Si30Al6O7N54 is Chalcostibite-derived structured and crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 8-coordinate geometry to seven N and one O atom. There are a spread of Sr–N bond distances ranging from 2.53–2.92 Å. The Sr–O bond length is 2.77 Å. In the second Sr site, Sr is bonded in a 2-coordinate geometry to seven N and two O atoms. There are a spread of Sr–N bond distances ranging from 2.65–3.28 Å. There are one shorter (2.47 Å) and one longer (2.82 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a 12-coordinate geometry to twelve N atoms. There are a spread of Sr–N bond distances ranging from 2.74–3.21 Å. In the fourth Sr site, Sr is bonded in a rectangular see-saw-like geometry to four N atoms. There are two shorter (2.58 Å) and two longer (2.76 Å) Sr–N bond lengths. In the fifth Sr site, Sr is bonded in a 9-coordinate geometry to eight N and one O atom. There are a spread of Sr–N bond distances ranging from 2.63–3.23 Å. The Sr–O bond length is 2.76 Å. There are three inequivalent Sm sites. In the first Sm site, Sm is bonded to three N and three O atoms to form distorted SmN3O3 pentagonal pyramids that share corners with nine SiN4 tetrahedra. There are two shorter (2.42 Å) and one longer (2.45 Å) Sm–N bond lengths. There are two shorter (2.46 Å) and one longer (2.54 Å) Sm–O bond lengths. In the second Sm site, Sm is bonded in a 8-coordinate geometry to five N and three O atoms. There are a spread of Sm–N bond distances ranging from 2.48–2.92 Å. There are one shorter (2.42 Å) and two longer (2.54 Å) Sm–O bond lengths. In the third Sm site, Sm is bonded in a distorted hexagonal planar geometry to six N atoms. There are a spread of Sm–N bond distances ranging from 2.30–2.87 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four N atoms to form AlN4 tetrahedra that share a cornercorner with one AlN3O tetrahedra and corners with seven SiN4 tetrahedra. There are a spread of Al–N bond distances ranging from 1.85–1.89 Å. In the second Al site, Al is bonded to three N and one O atom to form AlN3O tetrahedra that share corners with three AlN4 tetrahedra and corners with four SiN4 tetrahedra. There is two shorter (1.85 Å) and one longer (1.88 Å) Al–N bond length. The Al–O bond length is 1.83 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with six SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.73–1.79 Å. In the second Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share corners with two equivalent SmN3O3 pentagonal pyramids and corners with three SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.68 Å. In the third Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two equivalent AlN4 tetrahedra and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.67–1.81 Å. In the fourth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share corners with two AlN4 tetrahedra and corners with five SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.80 Å. In the fifth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one AlN4 tetrahedra and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.69–1.79 Å. In the sixth Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one SmN3O3 pentagonal pyramid, a cornercorner with one AlN4 tetrahedra, and corners with four SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.79 Å. In the seventh Si site, Si is bonded to four N atoms to form SiN4 tetrahedra that share a cornercorner with one SmN3O3 pentagonal pyramid, corners with two AlN4 tetrahedra, and corners with five SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.72–1.78 Å. In the eighth Si site, Si is bonded to three N and one O atom to form SiN3O tetrahedra that share a cornercorner with one SmN3O3 pentagonal pyramid and corners with six SiN4 tetrahedra. All Si–N bond lengths are 1.74 Å. The Si–O bond length is 1.64 Å. There are sixteen inequivalent N sites. In the first N site, N is bonded in a 2-coordinate geometry to two equivalent Sr, one Sm, and two Si atoms. In the second N site, N is bonded in a distorted trigonal planar geometry to two Sr, two Al, and one Si atom. In the third N site, N is bonded in a distorted bent 120 degrees geometry to one Sr, two Sm, and two Si atoms. In the fourth N site, N is bonded in a 5-coordinate geometry to one Sr, two Sm, and two equivalent Si atoms. In the fifth N site, N is bonded in a 3-coordinate geometry to one Sr, one Al, and two Si atoms. In the sixth N site, N is bonded in a distorted trigonal planar geometry to two Sr, one Al, and two equivalent Si atoms. In the seventh N site, N is bonded in a 2-coordinate geometry to one Sr and two equivalent Si atoms. In the eighth N site, N is bonded to one Sr and three Si atoms to form corner-sharing NSrSi3 tetrahedra. In the ninth N site, N is bonded in a 5-coordinate geometry to two Sr, one Sm, and two Si atoms. In the tenth N site, N is bonded in a 3-coordinate geometry to two Sr, one Al, and two Si atoms. In the eleventh N site, N is bonded in a distorted trigonal planar geometry to one Sm and two Si atoms. In the twelfth N site, N is bonded in a trigonal planar geometry to one Sr and three Si atoms. In the thirteenth N site, N is bonded in a 2-coordinate geometry to two Sr, one Sm, and two Si atoms. In the fourteenth N site, N is bonded in a distorted trigonal planar geometry to two Sr and three Si atoms. In the fifteenth N site, N is bonded in a distorted trigonal planar geometry to one Sr, one Al, and two Si atoms. In the sixteenth N site, N is bonded in a 4-coordinate geometry to two Sr and two equivalent Si atoms. There are three inequivalent O sites. In the first O site, O is bonded in a distorted rectangular see-saw-like geometry to one Sr, two Sm, and one Si atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Sr, two Sm, and one Si atom. In the third O site, O is bonded in a distorted square pyramidal geometry to three Sr and two equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm4Si3Pd4 by Materials Project

Sm4Pd4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sm sites. In the first Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.02–3.34 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.42 Å. In the second Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.33 Å. There are a spread of Sm–Si bond distances ranging from 3.03–3.42 Å. In the third Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.33 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.43 Å. In the fourth Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.04–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.03–3.41 Å. In the fifth Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. In the sixth Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. In the seventh Sm site, Sm is bonded in a 8-coordinate geometry to five Pd and five Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.02–3.17 Å. There are a spread of Sm–Si bond distances ranging from 3.02–3.40 Å. In the eighth Sm site, Sm is bonded in a 11-coordinate geometry to seven Pd and four Si atoms. There are a spread of Sm–Pd bond distances ranging from 3.03–3.34 Å. There are a spread of Sm–Si bond distances ranging from 3.04–3.43 Å. There are eight inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Pd–Si bond lengths. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.56 Å. In the third Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.58–2.67 Å. In the fourth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.58 Å) and two longer (2.66 Å) Pd–Si bond lengths. In the fifth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.55 Å. In the sixth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.55 Å. In the seventh Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are a spread of Pd–Si bond distances ranging from 2.46–2.55 Å. In the eighth Pd site, Pd is bonded in a 9-coordinate geometry to six Sm and three Si atoms. There are one shorter (2.57 Å) and two longer (2.66 Å) Pd–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the fourth Si site, Si is bonded in a 12-coordinate geometry to eight Sm and four Pd atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Sm and four Pd atoms. In the sixth Si site, Si is bonded in a 12-coordinate geometry to eight Sm and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K6Al11Si13Ag5O48 by Materials Project

K6Ag5Al11Si13O48 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent K sites. In the first K site, K is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.32 Å) and one longer (2.48 Å) K–O bond lengths. In the second K site, K is bonded in a 3-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.46–3.17 Å. In the third K site, K is bonded in a 3-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.46–3.12 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a trigonal planar geometry to three O atoms. There are a spread of Ag–O bond distances ranging from 2.16–2.51 Å. In the second Ag site, Ag is bonded in a distorted trigonal planar geometry to three O atoms. There are one shorter (2.22 Å) and two longer (2.41 Å) Ag–O bond lengths. In the third Ag site, Ag is bonded in a 4-coordinate geometry to four O atoms. There are two shorter (2.42 Å) and two longer (2.52 Å) Ag–O bond lengths. There are eight 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 1.71–1.83 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is one shorter (1.69 Å) and three longer (1.78 Å) Al–O bond length. In the third Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.78 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.78 Å. In the fifth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.77 Å. In the sixth 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 is two shorter (1.73 Å) and two longer (1.82 Å) Al–O bond length. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.67–1.83 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two equivalent SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.67–1.83 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 a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 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 corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.58–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.61 Å) and two longer (1.67 Å) Si–O bond length. In the eighth 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 1.59–1.68 Å. There are thirty inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two equivalent 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 distorted bent 150 degrees geometry to one Ag and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Ag and two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twelfth O site, O is bonded in a linear geometry to one Al and one Si atom. In the thirteenth O site, O is bonded in a linear geometry to two Si atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Ag, one Al, and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Ag and two Al atoms. In the sixteenth O site, O is bonded in a 2-coordinate geometry to one K and two Al atoms. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. 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 4-coordinate geometry to one K, one Ag, and two Al atoms. In the twentieth O site, O is bonded to one K, one Ag, and two Al atoms to form distorted edge-sharing OKAl2Ag tetrahedra. In the twenty-first O site, O is bonded in a linear geometry to two equivalent K and two Al atoms. In the twenty-second O site, O is bonded in a 2-coordinate geometry to three K and two Al atoms. In the twenty-third O site, O is bonded in a distorted linear geometry to two equivalent K and two Al atoms. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Al atoms. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two Al atoms. In the twenty-sixth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Al, and one Si atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca12Mn8Si7(H5O16)3 by Materials Project

Ca12Mn8Si7(H5O16)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve 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 2.28–2.95 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 2.19–2.65 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 2.25–2.93 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to two H and six O atoms. There are one shorter (2.45 Å) and one longer (2.74 Å) Ca–H bond lengths. There are a spread of Ca–O bond distances ranging from 2.31–2.80 Å. In the fifth Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.24–2.51 Å. In the sixth Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.43 Å. In the seventh Ca site, Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.23–2.48 Å. In the eighth 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 2.23–2.47 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 2.20–2.53 Å. In the tenth Ca site, Ca is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.46 Å. In the eleventh 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 2.22–2.75 Å. In the twelfth Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share corners with two SiO4 tetrahedra, a cornercorner with one MnO4 trigonal pyramid, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.30–2.48 Å. There are eight inequivalent Mn sites. In the first Mn site, Mn is bonded to four O atoms to form MnO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.67–1.80 Å. In the second Mn site, Mn is bonded to five O atoms to form MnO5 trigonal bipyramids that share corners with four SiO4 tetrahedra and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Mn–O bond distances ranging from 1.93–2.11 Å. In the third Mn site, Mn is bonded to five O atoms to form distorted MnO5 square pyramids that share corners with three SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.77–2.03 Å. In the fourth Mn site, Mn is bonded to five O atoms to form distorted MnO5 square pyramids that share corners with two SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.79–1.96 Å. In the fifth Mn site, Mn is bonded to five O atoms to form distorted MnO5 square pyramids that share corners with three SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–2.51 Å. In the sixth Mn site, Mn is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.83–1.99 Å. In the seventh Mn site, Mn is bonded to four O atoms to form distorted MnO4 trigonal pyramids that share a cornercorner with one CaO6 pentagonal pyramid and a cornercorner with one SiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.70–2.12 Å. In the eighth Mn site, Mn is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Mn–O bond distances ranging from 1.83–2.09 Å. There are seven 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 CaO6 pentagonal pyramid, a cornercorner with one MnO5 square pyramid, and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MnO5 square pyramids. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid and a cornercorner with one MnO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.72 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MnO5 square pyramids. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one MnO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO5 square pyramid, a cornercorner with one MnO5 trigonal bipyramid, and a cornercorner with one MnO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.76 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are fifteen 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 1.00 Å. In the second H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the third H site, H is bonded in a single-bond geometry to one Ca and 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 Ca and one O atom. The H–O bond length is 0.98 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 distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.59 Å) H–O bond length. In the seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a 1-coordinate geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.61 Å) H–O bond length. In the ninth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.60 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.74 Å) H–O bond length. In the eleventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the twelfth 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 thirteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.56 Å) H–O bond length. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fifteenth 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 forty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Ca, one Mn, and one Si atom. In the second O site, O is bonded in a water-like geometry to one Mn and one H atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Mn, and one H atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Ca, one Mn, and one H atom. In the fifth O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Ca and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Ca, one Si, and one H atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Ca, one Si, and one H atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Ca and one Mn atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Ca, one Mn, and one H atom. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one H atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Ca, one Mn, and one H atom. In the thirteenth O site, O is bonded in a water-like geometry to one Ca and one Mn atom. In the fourteenth O site, O is bonded to two Ca, one Mn, and one Si atom to form distorted edge-sharing OCa2MnSi trigonal pyramids. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Ca, one Si, and one H atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Mn, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Mn, and one Si atom. In the eighteenth O site, O is bonded in a trigonal planar geometry to two Ca and one Mn atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mn, and one H atom. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one Mn, and one Si atom. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one H atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Mn, one Si, and one H atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Ca, one Mn, and one Si atom. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Mn atom. In the twenty-fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Mn and one Si atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Ca, one Mn, and one H atom. In the twenty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Mn and one Si atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one Ca, one Mn, and one H atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one Ca, one Mn, and one H atom. In the thirty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Ca, one Mn, and one Si atom. In the thirty-second O site, O is bonded in a distorted bent 120 degrees geometry to one Mn and one Si atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to two Ca and one Si atom. In the thirty-fourth O site, O is bonded in a trigonal planar geometry to two Ca and one Mn atom. In the thirty-fifth O site, O is bonded to two Ca, one Si, and one H atom to form distorted corner-sharing OCa2SiH trigonal pyramids. In the thirty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Si, and one H atom. In the thirty-seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Mn, and one H atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to one Mn, one Si, and one H atom. In the thirty-ninth O site, O is bonded in a 2-coordinate geometry to one Ca, one Mn, and one Si atom. In the fortieth O site, O is bonded to three Ca and one Mn atom to form distorted corner-sharing OCa3Mn tetrahedra. In the forty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to two Ca and one Si atom. I

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl4(SiO3)8 by Materials Project

Ca(Al(SiO3)2)4 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one calcium molecule and one Al(SiO3)2 sheet oriented in the (0, 0, 1) direction. In the Al(SiO3)2 sheet, there are four inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.95 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–1.96 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with three AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 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 AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. 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 two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–56°. There is two shorter (1.63 Å) and two longer (1.64 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 AlO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the fifth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a water-like geometry to two Al atoms. In the twelfth O site, O is bonded in a water-like geometry to two Al atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. 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 water-like geometry to two Al atoms. In the eighteenth O site, O is bonded in a water-like geometry to two Al atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twentieth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-first O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to two Al and one Si atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to two Al 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 six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–2.86 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 2.77–2.95 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.93 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 2.76–2.99 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 2.48–2.84 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.59 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to three equivalent Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.84 Å. In the fourth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.82 Å. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.55 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three equivalent Mg and five Si atoms. The Si–Si bond length is 2.51 Å. In the eighth Si site, Si is bonded in a 5-coordinate geometry to two equivalent Mg and four 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 seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.15 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 2.71–3.05 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 2.74–2.99 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 2.69–3.01 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 2.75–3.14 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 2.78–3.15 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 6-coordinate geometry to four Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 1-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.44 Å. In the third Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.56 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. 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 six Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗