Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “SI”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 1,405 records · Page 78
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.94 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.82–2.93 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 2.64–2.84 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.63–3.02 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–2.89 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.62–3.02 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.01 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–2.90 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.45 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 2.79 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to six Mg atoms. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.45 Å. In the fifth Si site, Si is bonded in a 6-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.80 Å. In the sixth 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 Na4Al3Si7(HO3)8 by Materials Project

Na4Al3Si7(HO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.79 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.89 Å. In the third Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.77 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.72 Å. There are three 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 1.75–1.77 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 are a spread of Al–O bond distances ranging from 1.76–1.79 Å. In the third 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 1.75–1.77 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 corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second 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 1.62–1.68 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth 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 1.62–1.68 Å. In the fifth 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 1.63–1.67 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 1.61–1.67 Å. In the seventh Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the seventh 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 eighth 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 2-coordinate geometry to two Na, one Al, and one Si atom. In the second O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to two Na and two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. 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 one Al and one Si atom. 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 3-coordinate geometry to one Na and two Si atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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 two Si atoms. 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 distorted water-like geometry to two Na and two H atoms. In the eighteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the nineteenth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twentieth O site, O is bonded in a distorted water-like geometry to two Na and two H atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the twenty-third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er5(Co2Si7)2 by Materials Project

Er5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to twelve Si+1.71- atoms to form ErSi12 cuboctahedra that share corners with four equivalent ErSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Er–Si bond distances ranging from 2.90–3.04 Å. In the second Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Er–Si bond distances ranging from 2.89–3.10 Å. In the third Er3+ site, Er3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Er–Si bond distances ranging from 2.88–3.08 Å. There are two inequivalent Co+2.25+ sites. In the first Co+2.25+ site, Co+2.25+ is bonded to seven Si+1.71- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent ErSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent ErSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.27–2.49 Å. In the second Co+2.25+ site, Co+2.25+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are two shorter (2.30 Å) and three longer (2.32 Å) Co–Si bond lengths. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.58 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.58 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Er3+, one Co+2.25+, and two Si+1.71- atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si+1.71- site, Si+1.71- is bonded in a 5-coordinate geometry to two equivalent Er3+, three equivalent Co+2.25+, and four Si+1.71- atoms. Both Si–Si bond lengths are 2.59 Å. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Er3+ and two Si+1.71- atoms. The Si–Si bond length is 2.43 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to three Er3+, two Co+2.25+, and three Si+1.71- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.88 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.86 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 2.72–3.14 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 2.78–3.04 Å. In the fifth Mg site, Mg is bonded in a distorted trigonal non-coplanar geometry to three Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.78 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.84 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.82 Å. In the eighth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.67–3.12 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.38 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to eight Mg 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 2.41 Å. In the sixth 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 Tb4Si7 by Materials Project

Tb4Si7 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to nine Si+1.71- atoms. There are a spread of Tb–Si bond distances ranging from 2.93–3.32 Å. In the second Tb3+ site, Tb3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and edge-sharing TbSi12 cuboctahedra. There are a spread of Tb–Si bond distances ranging from 3.04–3.27 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to nine Si+1.71- atoms. There are a spread of Tb–Si bond distances ranging from 2.93–3.31 Å. In the fourth Tb3+ site, Tb3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and edge-sharing TbSi12 cuboctahedra. There are a spread of Tb–Si bond distances ranging from 3.04–3.27 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.34–2.40 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. There are one shorter (2.34 Å) and one longer (2.41 Å) Si–Si bond lengths. In the third Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. There are one shorter (2.37 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Tb3+ and two Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. Both Si–Si bond lengths are 2.33 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Tb3+ and two Si+1.71- atoms. The Si–Si bond length is 2.47 Å. In the seventh Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Tb3+ and three Si+1.71- atoms. The Si–Si bond length is 2.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to one Mg and six Si atoms. The Mg–Mg bond length is 2.99 Å. There are a spread of Mg–Si bond distances ranging from 2.76–3.17 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.77–3.18 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.99 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and three Si atoms. The Mg–Mg bond length is 3.26 Å. There are a spread of Mg–Si bond distances ranging from 2.79–2.99 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to one Mg and five Si atoms. The Mg–Mg bond length is 3.09 Å. There are a spread of Mg–Si bond distances ranging from 2.83–3.13 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to one Mg and four Si atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Si bond distances ranging from 2.69–3.11 Å. In the seventh Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.21 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.12 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.46 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 2.65 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to eight Mg atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb5(Co2Si7)2 by Materials Project

Yb5(Co2Si7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Yb2+ sites. In the first Yb2+ site, Yb2+ is bonded to twelve Si+1.14- atoms to form YbSi12 cuboctahedra that share corners with four equivalent YbSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, and faces with four equivalent CoSi7 hexagonal pyramids. There are a spread of Yb–Si bond distances ranging from 2.90–3.03 Å. In the second Yb2+ site, Yb2+ is bonded in a 10-coordinate geometry to ten Si+1.14- atoms. There are a spread of Yb–Si bond distances ranging from 2.92–3.29 Å. In the third Yb2+ site, Yb2+ is bonded in a 10-coordinate geometry to ten Si+1.14- atoms. There are a spread of Yb–Si bond distances ranging from 2.92–3.25 Å. There are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded to seven Si+1.14- atoms to form distorted CoSi7 hexagonal pyramids that share corners with two equivalent YbSi12 cuboctahedra, corners with four equivalent CoSi7 hexagonal pyramids, an edgeedge with one CoSi7 hexagonal pyramid, and faces with two equivalent YbSi12 cuboctahedra. There are a spread of Co–Si bond distances ranging from 2.28–2.49 Å. In the second Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five Si+1.14- atoms. There are a spread of Co–Si bond distances ranging from 2.31–2.39 Å. There are seven inequivalent Si+1.14- sites. In the first Si+1.14- site, Si+1.14- is bonded in a 8-coordinate geometry to three Yb2+, two Co+1.50+, and three Si+1.14- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.58 Å. In the second Si+1.14- site, Si+1.14- is bonded in a 9-coordinate geometry to six Yb2+, one Co+1.50+, and two Si+1.14- atoms. There are one shorter (2.36 Å) and one longer (2.49 Å) Si–Si bond lengths. In the third Si+1.14- site, Si+1.14- is bonded in a 8-coordinate geometry to three Yb2+, two Co+1.50+, and three Si+1.14- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.57 Å. In the fourth Si+1.14- site, Si+1.14- is bonded in a 5-coordinate geometry to two equivalent Yb2+, three equivalent Co+1.50+, and four Si+1.14- atoms. There are one shorter (2.61 Å) and one longer (2.62 Å) Si–Si bond lengths. In the fifth Si+1.14- site, Si+1.14- is bonded in a 8-coordinate geometry to three Yb2+, two Co+1.50+, and three Si+1.14- atoms. In the sixth Si+1.14- site, Si+1.14- is bonded in a 8-coordinate geometry to three Yb2+, two Co+1.50+, and three Si+1.14- atoms. In the seventh Si+1.14- site, Si+1.14- is bonded in a 8-coordinate geometry to six Yb2+ and two Si+1.14- atoms. The Si–Si bond length is 2.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er4Si9Ir13 by Materials Project

Er4Ir13Si9 crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to ten Ir and six Si atoms. There are a spread of Er–Ir bond distances ranging from 3.08–3.44 Å. There are a spread of Er–Si bond distances ranging from 3.06–3.13 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to twelve Ir and six Si atoms. There are a spread of Er–Ir bond distances ranging from 3.07–3.45 Å. There are two shorter (3.04 Å) and four longer (3.08 Å) Er–Si bond lengths. In the third Er site, Er is bonded in a 12-coordinate geometry to ten Ir and six Si atoms. There are a spread of Er–Ir bond distances ranging from 3.02–3.43 Å. There are four shorter (3.07 Å) and two longer (3.08 Å) Er–Si bond lengths. There are eight inequivalent Ir sites. In the first Ir site, Ir is bonded to four Er and four Si atoms to form a mixture of distorted edge and corner-sharing IrEr4Si4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.44 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 5-coordinate geometry to two equivalent Er and five Si atoms. There are one shorter (2.38 Å) and four longer (2.55 Å) Ir–Si bond lengths. In the third Ir site, Ir is bonded in a 2-coordinate geometry to three equivalent Er and four Si atoms. There are a spread of Ir–Si bond distances ranging from 2.36–2.59 Å. In the fourth Ir site, Ir is bonded to four Er and four Si atoms to form a mixture of distorted edge, face, and corner-sharing IrEr4Si4 tetrahedra. There are a spread of Ir–Si bond distances ranging from 2.41–2.44 Å. In the fifth Ir site, Ir is bonded in a 4-coordinate geometry to three Er and four Si atoms. There are a spread of Ir–Si bond distances ranging from 2.38–2.53 Å. In the sixth Ir site, Ir is bonded in a 5-coordinate geometry to two Er and five Si atoms. There are one shorter (2.38 Å) and four longer (2.55 Å) Ir–Si bond lengths. In the seventh Ir site, Ir is bonded in a 4-coordinate geometry to three Er and four Si atoms. There are a spread of Ir–Si bond distances ranging from 2.40–2.49 Å. In the eighth Ir site, Ir is bonded in a 3-coordinate geometry to six Er and three Si atoms. There are two shorter (2.38 Å) and one longer (2.39 Å) Ir–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to two equivalent Er, six Ir, and two equivalent Si atoms. Both Si–Si bond lengths are 2.79 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to four Er and five Ir atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Ir atoms. In the fifth Si site, Si is bonded in a 2-coordinate geometry to two equivalent Er, six Ir, and two Si atoms. The Si–Si bond length is 2.79 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Er and five Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na20Zr11Si10(PO9)8 by Materials Project

Na20Zr11Si10(PO9)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.25–2.46 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.18–2.91 Å. In the third Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.19–2.74 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.19–2.82 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the sixth Na site, Na is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.33 Å. In the seventh 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 2.47–2.95 Å. In the eighth Na site, Na is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.79 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.86 Å. In the eleventh Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.76 Å. In the twelfth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the thirteenth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.53 Å. In the fourteenth Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.66 Å. In the fifteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. In the sixteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.88 Å. In the seventeenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.94 Å. In the eighteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.99 Å. In the nineteenth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.80 Å. In the twentieth 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 2.42–2.70 Å. There are eleven inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with two PO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.21 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.24 Å. In the fourth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.93–2.33 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.23 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.18 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.22 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.26 Å. In the ninth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.24 Å. In the tenth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.35 Å. In the eleventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–41°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There is two shorter (1.64 Å) and two longer (1.65 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 three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of Si–O bond distances ranging from 1.57–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There is one shorter (1.63 Å) and three longer (1.65 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to three Na and one Si atom. In the eighth O site, O is bonded to four Na and one Si atom to form distorted edge-sharing ONa4Si trigonal bipyramids. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a distorted see-saw-like geometry to three Na and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaSr7V8(Si2O7)8 by Materials Project

BaSr7V8(Si2O7)8 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.03 Å. There are five inequivalent Sr sites. In the first Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.04 Å. In the second Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.05 Å. In the third Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.05 Å. In the fourth Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.05 Å. In the fifth Sr site, Sr is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Sr–O bond distances ranging from 2.70–3.04 Å. There are five inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. In the second V site, V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. In the third V site, V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. In the fourth V site, V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. In the fifth V site, V is bonded in a 5-coordinate geometry to five O atoms. There is one shorter (1.64 Å) and four longer (2.01 Å) V–O bond length. There are seven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second 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 1.61–1.67 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 1.61–1.67 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 1.61–1.67 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 1.61–1.67 Å. In the sixth 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 1.61–1.67 Å. In the seventh 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 1.61–1.67 Å. There are twenty-four inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the third O site, O is bonded in a single-bond geometry to one Sr and one V atom. In the fourth O site, O is bonded in a single-bond geometry to one Ba and one V atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ba, one Sr, and two equivalent Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Sr and two equivalent Si atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Ba, one Sr, one V, and one Si atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Ba, one Sr, one V, and one Si atom. In the tenth O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Sr and two Si atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Sr and one V atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to one Ba, one Sr, one V, and one Si atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Ba, one Sr, one V, and one Si atom. In the fifteenth O site, O is bonded in a linear geometry to two Si atoms. In the sixteenth O site, O is bonded in a single-bond geometry to one Sr and one V atom. In the seventeenth O site, O is bonded in a linear geometry to two Si atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to two Sr and two Si atoms. In the twenty-second O site, O is bonded in a single-bond geometry to one Sr and one V atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to two Sr, one V, and one Si atom. In the twenty-fourth O site, O is bonded in a linear geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe5SiP by Materials Project

Fe5SiP crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are twenty inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted tetrahedral geometry to four P atoms. There are a spread of Fe–P bond distances ranging from 2.34–2.43 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to two equivalent Fe, two equivalent Si, and two P atoms. Both Fe–Fe bond lengths are 2.48 Å. Both Fe–Si bond lengths are 2.38 Å. There are one shorter (2.32 Å) and one longer (2.39 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded in a 3-coordinate geometry to nine Fe, two equivalent Si, and two P atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.77 Å. Both Fe–Si bond lengths are 2.34 Å. There are one shorter (2.36 Å) and one longer (2.64 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded in a 4-coordinate geometry to nine Fe, two equivalent Si, and two P atoms. There are a spread of Fe–Fe bond distances ranging from 2.48–2.75 Å. Both Fe–Si bond lengths are 2.35 Å. There are one shorter (2.36 Å) and one longer (2.59 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded in a 4-coordinate geometry to nine Fe, two equivalent Si, and two P atoms. There are a spread of Fe–Fe bond distances ranging from 2.51–2.77 Å. Both Fe–Si bond lengths are 2.34 Å. There are one shorter (2.43 Å) and one longer (2.54 Å) Fe–P bond lengths. In the sixth Fe site, Fe is bonded in a 4-coordinate geometry to nine Fe, three Si, and one P atom. There are a spread of Fe–Fe bond distances ranging from 2.47–2.70 Å. There are two shorter (2.34 Å) and one longer (2.41 Å) Fe–Si bond lengths. The Fe–P bond length is 2.55 Å. In the seventh Fe site, Fe is bonded in a 4-coordinate geometry to five Fe, two equivalent Si, and two P atoms. Both Fe–Fe bond lengths are 2.56 Å. Both Fe–Si bond lengths are 2.34 Å. There are one shorter (2.21 Å) and one longer (2.31 Å) Fe–P bond lengths. In the eighth Fe site, Fe is bonded in a 1-coordinate geometry to five Fe, three Si, and one P atom. There are one shorter (2.46 Å) and one longer (2.55 Å) Fe–Fe bond lengths. All Fe–Si bond lengths are 2.36 Å. The Fe–P bond length is 2.21 Å. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to three Fe, two equivalent Si, and two P atoms. Both Fe–Si bond lengths are 2.36 Å. There are one shorter (2.23 Å) and one longer (2.32 Å) Fe–P bond lengths. In the tenth Fe site, Fe is bonded in a 12-coordinate geometry to three Fe, two equivalent Si, and two P atoms. There are one shorter (2.36 Å) and one longer (2.37 Å) Fe–Si bond lengths. There are one shorter (2.21 Å) and one longer (2.33 Å) Fe–P bond lengths. In the eleventh Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to three Fe and three P atoms. There are one shorter (2.30 Å) and two longer (2.33 Å) Fe–P bond lengths. In the twelfth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to three Fe and three P atoms. All Fe–P bond lengths are 2.33 Å. In the thirteenth Fe site, Fe is bonded in a 1-coordinate geometry to three Fe, two equivalent Si, and one P atom. Both Fe–Si bond lengths are 2.38 Å. The Fe–P bond length is 2.30 Å. In the fourteenth Fe site, Fe is bonded in a 3-coordinate geometry to four Fe, one Si, and two P atoms. The Fe–Fe bond length is 2.54 Å. The Fe–Si bond length is 2.40 Å. There are one shorter (2.35 Å) and one longer (2.40 Å) Fe–P bond lengths. In the fifteenth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to three Fe, one Si, and three P atoms. The Fe–Si bond length is 2.63 Å. There are two shorter (2.36 Å) and one longer (2.38 Å) Fe–P bond lengths. In the sixteenth Fe site, Fe is bonded in a 1-coordinate geometry to three Fe, three Si, and one P atom. There are a spread of Fe–Si bond distances ranging from 2.39–2.58 Å. The Fe–P bond length is 2.35 Å. In the seventeenth Fe site, Fe is bonded in a distorted single-bond geometry to one Fe, four Si, and one P atom. There are two shorter (2.62 Å) and two longer (2.65 Å) Fe–Si bond lengths. The Fe–P bond length is 2.26 Å. In the eighteenth Fe site, Fe is bonded in a 1-coordinate geometry to six Fe, four Si, and one P atom. There are a spread of Fe–Si bond distances ranging from 2.33–2.61 Å. The Fe–P bond length is 2.65 Å. In the nineteenth Fe site, Fe is bonded in a distorted single-bond geometry to one Fe, two equivalent Si, and three P atoms. Both Fe–Si bond lengths are 2.60 Å. There are one shorter (2.25 Å) and two longer (2.63 Å) Fe–P bond lengths. In the twentieth Fe site, Fe is bonded in a distorted single-bond geometry to one Fe, two equivalent Si, and three P atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Fe–Si bond lengths. There are a spread of Fe–P bond distances ranging from 2.23–2.65 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to ten Fe atoms. There are five inequivalent P sites. In the first P site, P is bonded in a 10-coordinate geometry to ten Fe atoms. In the second P site, P is bonded in a 10-coordinate geometry to ten Fe atoms. In the third P site, P is bonded in a 10-coordinate geometry to ten Fe atoms. In the fourth P site, P is bonded in a 10-coordinate geometry to ten Fe atoms. In the fifth P site, P is bonded in a 10-coordinate geometry to ten Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–2.98 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.86 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 2.72–3.02 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 2.70–3.11 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 2.73–2.88 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.07 Å. In the seventh 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 2.71–3.05 Å. In the eighth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.04 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 5-coordinate geometry to seven Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.93 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 (2.54 Å) and one longer (2.84 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to eight Mg and two Si atoms. In the fifth Si site, Si is bonded in a 6-coordinate geometry to six Mg and one Si atom. In the sixth Si site, Si is bonded in a 5-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 1-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.10 Å. In the second Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.17 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 2.71–2.85 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.21 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.08 Å. In the sixth Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.17 Å. In the seventh Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.04 Å. In the eighth 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 2.75–3.14 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.38 Å) and one longer (2.42 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.35 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.45 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 seven Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrEuSi4 by Materials Project

SrEuSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Sr is bonded to twelve Si atoms to form SrSi12 cuboctahedra that share edges with four equivalent SrSi12 cuboctahedra, edges with eight equivalent EuSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.19 Å) and eight longer (3.31 Å) Sr–Si bond lengths. Eu is bonded to twelve Si atoms to form EuSi12 cuboctahedra that share edges with four equivalent EuSi12 cuboctahedra, edges with eight equivalent SrSi12 cuboctahedra, faces with four equivalent SrSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.17 Å) and eight longer (3.30 Å) Eu–Si bond lengths. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Eu, and three Si atoms. There are one shorter (2.31 Å) and two longer (2.47 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Eu, and three Si atoms. The Si–Si bond length is 2.37 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Eu, and three Si atoms. Both Si–Sr bond lengths are 3.19 Å. Both Si–Si bond lengths are 2.47 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Eu, and three Si atoms. Both Si–Sr bond lengths are 3.19 Å. All Si–Eu bond lengths are 3.30 Å. There are one shorter (2.31 Å) and two longer (2.47 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Sr, two equivalent Eu, and three Si atoms. All Si–Sr bond lengths are 3.31 Å. Both Si–Eu bond lengths are 3.17 Å. The Si–Si bond length is 2.37 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Sr, four equivalent Eu, and three Si atoms. All Si–Eu bond lengths are 3.30 Å. Both Si–Si bond lengths are 2.47 Å.

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 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.19 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 2.92–3.02 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 2.70–3.06 Å. In the fourth 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 2.70–3.00 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. All Si–Si bond lengths are 2.45 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.49 Å. In the third 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 2.43–2.73 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are two shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. In the seventh Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(SiO2)8 by Materials Project

Ca(SiO2)8 is Low Tridymite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Ca is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Ca–O bond distances ranging from 2.56–2.70 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. 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 1.61–1.65 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 1.62–1.65 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 1.61–1.66 Å. In the sixth 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 1.61–1.65 Å. In the seventh 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 1.62–1.67 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 1.62–1.67 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and 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 Ca and two 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 distorted bent 150 degrees geometry to one Ca and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. 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 bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.95 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two Si atoms. There are one shorter (2.68 Å) and one longer (2.77 Å) Mg–Si bond lengths. In the third Mg site, Mg is bonded in a distorted trigonal pyramidal geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.83 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 2.66–3.20 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 2.76–3.09 Å. In the sixth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.95 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–2.86 Å. In the eighth 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 2.66–3.06 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.43 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to one Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.55 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.65 Å) and one longer (2.88 Å) Si–Si bond lengths. 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 9-coordinate geometry to seven Mg and two Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 is alpha Pu-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.60–2.78 Å. In the second 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 2.65–3.24 Å. In the third Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.64–3.05 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 2.65–3.14 Å. In the fifth 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 2.59–3.13 Å. In the sixth Mg site, Mg is bonded in a 2-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.16 Å. In the seventh 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 2.83–3.07 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.70–2.80 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.48 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.39 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.42 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 6-coordinate geometry to four Mg and two Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.

36 MATERIALS SCIENCE↗