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DOE OSTI2020

Materials Data on Na5Ca4(SiO3)6 by Materials Project

Na5Ca4(SiO3)6 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are five 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 2.30–2.75 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 2.26–2.68 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.92 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.52–2.89 Å. In the fifth 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 2.52–3.02 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.80 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share a cornercorner with one CaO6 octahedra, corners with three SiO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Ca–O bond distances ranging from 2.30–2.63 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 2.30–2.75 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one CaO7 hexagonal pyramid, corners with six SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. There are a spread of Ca–O bond distances ranging from 2.31–2.47 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 45°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 44°. There is two shorter (1.62 Å) and two longer (1.68 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one CaO6 octahedra, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to four Ca and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Na and two Si atoms. In the third O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 5-coordinate geometry to four Na and one Si atom. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Na, two Ca, and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two equivalent Na, one Ca, and two Si atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to three Na and two Si atoms. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the tenth O site, O is bonded in a 5-coordinate geometry to two Na, two Ca, and one Si atom. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Na and two Si atoms. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, two Ca, and one Si atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to three Na, one Ca, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and two Si atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Na, one Ca, and one Si atom. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Na, one Ca, and one Si atom. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Ca and one Si atom. In the eighteenth O site, O is bonded in a distorted linear geometry to two Na, one Ca, and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4FeSi7 by Materials Project

Sc4FeSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.77–3.04 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.75–2.86 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.64–2.79 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.72–2.92 Å. Fe2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Fe–Si bond distances ranging from 2.64–2.74 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Fe2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.65 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a distorted q6 geometry to four Sc+2.50+, two equivalent Fe2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.40 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.89 Å. In the second 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 2.77–3.15 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 2.73–3.17 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 2.77–3.14 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 2.78–3.03 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 2.85–3.04 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.54 Å. 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 2.43 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are one shorter (2.43 Å) and one longer (2.52 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. 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 MgSi by Materials Project

MgSi crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.90 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 2.74–3.08 Å. In the third 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 2.75–3.11 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 2.65–3.17 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 2.74–2.84 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 2.72–3.02 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to three equivalent Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.55 Å. In the second Si site, Si is bonded to eight Mg and four Si atoms to form a mixture of distorted edge and face-sharing SiMg8Si4 cuboctahedra. There are a spread of Si–Si bond distances ranging from 2.67–2.70 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 seven Mg and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. The Si–Si bond length is 2.45 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 is Magnesium tetraboride-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.15 Å. In the second Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.08 Å. In the third Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.81 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.15 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to three Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.55 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.41 Å. In the fourth Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.43 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. The Si–Si bond length is 2.56 Å. In the sixth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4MnSi7 by Materials Project

Sc4MnSi7 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Sc+2.50+ sites. In the first Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.78–3.06 Å. In the second Sc+2.50+ site, Sc+2.50+ is bonded in a 8-coordinate geometry to eight Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.76–2.87 Å. In the third Sc+2.50+ site, Sc+2.50+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.63–2.81 Å. In the fourth Sc+2.50+ site, Sc+2.50+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Sc–Si bond distances ranging from 2.73–2.89 Å. Mn2+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are two shorter (2.63 Å) and four longer (2.69 Å) Mn–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 distorted q6 geometry to four Sc+2.50+, two equivalent Mn2+, and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. All Si–Si bond lengths are 2.66 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Sc+2.50+, two equivalent Mn2+, and four equivalent Si+1.71- atoms. In the fourth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to four Sc+2.50+ and four equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.41 Å. In the sixth Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 8-coordinate geometry to six Sc+2.50+ and two equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Be2Si6SnO20 by Materials Project

Na4Be2SnSi6O20 is Esseneite-derived structured and crystallizes in the monoclinic Cc 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 2.39–2.68 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 2.37–2.71 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.84 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.41–3.04 Å. There are two inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four SiO4 tetrahedra and an edgeedge with one BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.69 Å. Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Sn–O bond distances ranging from 2.05–2.10 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. 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 SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 45°. 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 SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, a cornercorner with one BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. 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 SnO6 octahedra, corners with two BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one SnO6 octahedra, corners with two BeO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Be and one Si atom. In the ninth O site, O is bonded to two Na, one Sn, and one Si atom to form distorted corner-sharing ONa2SiSn tetrahedra. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the thirteenth O site, O is bonded in a 2-coordinate geometry to two Na, one Be, and one Si atom. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and two Si atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the seventeenth O site, O is bonded in a distorted T-shaped geometry to two Be and one Si atom. In the eighteenth O site, O is bonded to two Na, one Sn, and one Si atom to form distorted corner-sharing ONa2SiSn tetrahedra. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Na atoms. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 3-coordinate geometry to four Mg and seven Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.05 Å. There are a spread of Mg–Si bond distances ranging from 2.68–3.04 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.17 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to one Mg and seven Si atoms. The Mg–Mg bond length is 3.31 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.24 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (2.88 Å) and one longer (2.92 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.70–3.13 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to two Mg and eight Si atoms. The Mg–Mg bond length is 3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.21 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to six Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.07 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 2-coordinate geometry to six Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.77 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.44 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are one shorter (2.54 Å) and one longer (2.59 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–2.97 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 2.76–2.98 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 2.69–2.97 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 2.68–3.18 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 2.69–3.04 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 2.65–3.16 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.51 Å. 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 2.45 Å. In the third Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are one shorter (2.37 Å) and one longer (2.48 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5(SiO3)6 by Materials Project

Ca5(SiO3)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with five SiO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.66 Å. In the second Ca site, Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with five SiO4 tetrahedra, edges with two equivalent CaO7 pentagonal bipyramids, and an edgeedge with one SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.68 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 2.34–2.62 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.65 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.67 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid 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 a cornercorner with one CaO7 pentagonal bipyramid 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 corners with two equivalent CaO7 pentagonal bipyramids and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids and corners with two 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 corners with two equivalent CaO7 pentagonal bipyramids, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids, corners with two SiO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.68 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to 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 4-coordinate geometry to three Ca and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Ca and one Si atom. In the ninth O site, O is bonded in a distorted linear geometry to one Ca and one Si atom. In the tenth O site, O is bonded in a distorted linear geometry to one Ca and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Ca and two Si atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. 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 2-coordinate geometry to one Ca and two Si atoms. In the fifteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the seventeenth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si tetrahedra. In the eighteenth O site, O is bonded to three Ca and one Si atom to form distorted edge-sharing OCa3Si tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrTa(SiRu)2 by Materials Project

ZrTa(RuSi)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Zr–Ru bond distances ranging from 2.89–3.07 Å. There are four shorter (2.74 Å) and one longer (2.78 Å) Zr–Si bond lengths. In the second Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Zr–Ru bond distances ranging from 2.87–3.06 Å. There are a spread of Zr–Si bond distances ranging from 2.74–2.76 Å. In the third Zr site, Zr is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Zr–Ru bond distances ranging from 2.90–3.06 Å. There are four shorter (2.74 Å) and one longer (2.79 Å) Zr–Si bond lengths. There are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Ta–Ru bond distances ranging from 2.87–3.06 Å. There are a spread of Ta–Si bond distances ranging from 2.68–2.74 Å. In the second Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Ta–Ru bond distances ranging from 2.88–3.06 Å. There are four shorter (2.69 Å) and one longer (2.71 Å) Ta–Si bond lengths. In the third Ta site, Ta is bonded in a 11-coordinate geometry to six Ru and five Si atoms. There are a spread of Ta–Ru bond distances ranging from 2.88–3.05 Å. There are a spread of Ta–Si bond distances ranging from 2.70–2.72 Å. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 12-coordinate geometry to four Zr, two equivalent Ta, two Ru, and four Si atoms. There are one shorter (2.80 Å) and one longer (2.82 Å) Ru–Ru bond lengths. There are two shorter (2.51 Å) and two longer (2.52 Å) Ru–Si bond lengths. In the second Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Zr, four Ta, two Ru, and four Si atoms. There are one shorter (2.77 Å) and one longer (2.81 Å) Ru–Ru bond lengths. There are a spread of Ru–Si bond distances ranging from 2.46–2.51 Å. In the third Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Zr, four Ta, two Ru, and four Si atoms. The Ru–Ru bond length is 2.77 Å. There are three shorter (2.47 Å) and one longer (2.50 Å) Ru–Si bond lengths. In the fourth Ru site, Ru is bonded in a 12-coordinate geometry to four Zr, two equivalent Ta, two Ru, and four Si atoms. The Ru–Ru bond length is 2.76 Å. There are a spread of Ru–Si bond distances ranging from 2.48–2.57 Å. In the fifth Ru site, Ru is bonded in a 12-coordinate geometry to two equivalent Zr, four Ta, two Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.44–2.54 Å. In the sixth Ru site, Ru is bonded in a 12-coordinate geometry to four Zr, two equivalent Ta, two Ru, and four Si atoms. There are a spread of Ru–Si bond distances ranging from 2.45–2.58 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to one Zr, two Ta, and six Ru atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two Zr, one Ta, and six Ru atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Zr, four Ta, and three Ru atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four Zr, two equivalent Ta, and three Ru atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Zr, four Ta, and three Ru atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to four Zr, two equivalent Ta, and three Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgSi by Materials Project

MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.03 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 2.70–3.05 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.02 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 2.68–2.88 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 2.67–3.19 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 2.84–3.22 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 equivalent Si atoms. There are one shorter (2.59 Å) and one longer (2.64 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.47 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.63 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd10Si10BrN17O9 by Materials Project

Nd10Si10N17O9Br crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.54–2.85 Å. There are a spread of Nd–O bond distances ranging from 2.50–2.64 Å. In the second Nd3+ site, Nd3+ is bonded to three N3- and four O2- atoms to form distorted NdN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra, an edgeedge with one NdN5O2 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Nd–N bond distances ranging from 2.44–2.61 Å. There are a spread of Nd–O bond distances ranging from 2.39–2.79 Å. In the third Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.44–2.56 Å. There are one shorter (2.62 Å) and one longer (2.66 Å) Nd–O bond lengths. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Nd–N bond distances ranging from 2.36–2.66 Å. There are a spread of Nd–O bond distances ranging from 2.42–2.83 Å. The Nd–Br bond length is 3.25 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Nd–N bond distances ranging from 2.37–2.67 Å. There are a spread of Nd–O bond distances ranging from 2.42–2.86 Å. The Nd–Br bond length is 3.26 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Nd–N bond distances ranging from 2.36–2.69 Å. There are a spread of Nd–O bond distances ranging from 2.38–2.81 Å. The Nd–Br bond length is 3.28 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Nd–N bond distances ranging from 2.37–2.67 Å. There are a spread of Nd–O bond distances ranging from 2.41–2.83 Å. The Nd–Br bond length is 3.28 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3-, two O2-, and one Br1- atom. There are a spread of Nd–N bond distances ranging from 2.44–2.58 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Nd–O bond lengths. The Nd–Br bond length is 3.55 Å. In the ninth Nd3+ site, Nd3+ is bonded to three N3- and four O2- atoms to form distorted NdN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra and edges with four SiN2O2 tetrahedra. There are a spread of Nd–N bond distances ranging from 2.32–2.61 Å. There are a spread of Nd–O bond distances ranging from 2.44–2.61 Å. In the tenth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Nd–N bond distances ranging from 2.52–2.78 Å. There are a spread of Nd–O bond distances ranging from 2.49–2.60 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Nd–N bond distances ranging from 2.51–2.83 Å. There are two shorter (2.50 Å) and two longer (2.59 Å) Nd–O bond lengths. In the twelfth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.36–2.60 Å. There are a spread of Nd–O bond distances ranging from 2.47–2.86 Å. In the thirteenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.41–2.61 Å. There are one shorter (2.66 Å) and one longer (2.68 Å) Nd–O bond lengths. In the fourteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.39–2.69 Å. There are a spread of Nd–O bond distances ranging from 2.42–2.75 Å. In the fifteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.37–2.70 Å. There are a spread of Nd–O bond distances ranging from 2.40–2.73 Å. In the sixteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.35–2.70 Å. There are one shorter (2.43 Å) and one longer (2.45 Å) Nd–O bond lengths. In the seventeenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.35–2.70 Å. There are one shorter (2.43 Å) and one longer (2.44 Å) Nd–O bond lengths. In the eighteenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.39–2.64 Å. There are one shorter (2.67 Å) and one longer (2.70 Å) Nd–O bond lengths. In the nineteenth Nd3+ site, Nd3+ is bonded to five N3- and two O2- atoms to form distorted NdN5O2 pentagonal bipyramids that share a cornercorner with one SiN2O2 tetrahedra, an edgeedge with one NdN3O4 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Nd–N bond distances ranging from 2.40–2.63 Å. There are one shorter (2.63 Å) and one longer (2.71 Å) Nd–O bond lengths. In the twentieth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.53–2.84 Å. There are a spread of Nd–O bond distances ranging from 2.50–2.65 Å. There are twenty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the fifth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with two SiN3O tetrahedra and edges with two NdN3O4 pentagonal bipyramids. Both Si–N bond lengths are 1.70 Å. Both Si–O bond lengths are 1.68 Å. In the sixth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one NdN5O2 pentagonal bipyramid, corners with two SiN4 tetrahedra, and edges with two NdN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. Both Si–O bond lengths are 1.68 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.79 Å. In the tenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. 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 eleventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the thirteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.69 Å. In the fourteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the fifteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one NdN3O4 pentagonal bipyramid, corners with two SiN3O tetrahedra, and an edgeedge with one NdN5O2 pentagonal bipyramid. There is two shorter (1.72 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the sixteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one NdN3O4 pentagonal bipyramid, corners with two SiN4 tetrahedra, and an edgeedge with one NdN5O2 pentagonal bipyramid. All Si–N bond lengths are 1.72 Å. The Si–O bond length is 1.73 Å. In the seventeenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the eighteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the nineteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the twentieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. There are thirty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Nd3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal pyramidal geometry to two Nd3+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two Nd3+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted NNd2Si2 trigonal pyramids that share a cornercorner with one NNd3Si tetrahedra and a cornercorner with one NNd2Si2 trigonal pyramid. In the ninth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted NNd2Si2 trigonal pyramids that share corners with two NNd3Si tetrahedra and a cornercorner with one NNd2Si2 trigonal pyramid. In the tenth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and two Si4+ atoms. In the eleventh N3- site, N3- is bonded in a distorted linear

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd10Si10N17ClO9 by Materials Project

Nd10Si10N17O9Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.53–2.84 Å. There are a spread of Nd–O bond distances ranging from 2.50–2.65 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.54–2.85 Å. There are a spread of Nd–O bond distances ranging from 2.50–2.64 Å. In the third Nd3+ site, Nd3+ is bonded to three N3- and four O2- atoms to form distorted NdN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra, an edgeedge with one NdN5O2 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Nd–N bond distances ranging from 2.45–2.61 Å. There are a spread of Nd–O bond distances ranging from 2.39–2.78 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.47–2.56 Å. There are one shorter (2.63 Å) and one longer (2.66 Å) Nd–O bond lengths. The Nd–Cl bond length is 3.15 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.37–2.67 Å. There are a spread of Nd–O bond distances ranging from 2.41–2.88 Å. The Nd–Cl bond length is 3.09 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.36–2.66 Å. There are a spread of Nd–O bond distances ranging from 2.41–2.85 Å. The Nd–Cl bond length is 3.08 Å. In the seventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.36–2.68 Å. There are a spread of Nd–O bond distances ranging from 2.38–2.83 Å. The Nd–Cl bond length is 3.11 Å. In the eighth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.38–2.66 Å. There are a spread of Nd–O bond distances ranging from 2.40–2.85 Å. The Nd–Cl bond length is 3.10 Å. In the ninth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3-, two O2-, and one Cl1- atom. There are a spread of Nd–N bond distances ranging from 2.47–2.58 Å. There are one shorter (2.68 Å) and one longer (2.70 Å) Nd–O bond lengths. The Nd–Cl bond length is 3.13 Å. In the tenth Nd3+ site, Nd3+ is bonded to three N3- and four O2- atoms to form distorted NdN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra and edges with four SiN2O2 tetrahedra. There are a spread of Nd–N bond distances ranging from 2.33–2.62 Å. There are a spread of Nd–O bond distances ranging from 2.44–2.62 Å. In the eleventh Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Nd–N bond distances ranging from 2.51–2.79 Å. There are a spread of Nd–O bond distances ranging from 2.47–2.60 Å. In the twelfth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Nd–N bond distances ranging from 2.51–2.84 Å. There are a spread of Nd–O bond distances ranging from 2.49–2.59 Å. In the thirteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.37–2.60 Å. There are a spread of Nd–O bond distances ranging from 2.48–2.85 Å. In the fourteenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.40–2.60 Å. There are one shorter (2.66 Å) and one longer (2.68 Å) Nd–O bond lengths. In the fifteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.39–2.68 Å. There are a spread of Nd–O bond distances ranging from 2.42–2.73 Å. In the sixteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Nd–N bond distances ranging from 2.38–2.69 Å. There are a spread of Nd–O bond distances ranging from 2.41–2.71 Å. In the seventeenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.35–2.69 Å. Both Nd–O bond lengths are 2.44 Å. In the eighteenth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.36–2.69 Å. There are one shorter (2.43 Å) and one longer (2.44 Å) Nd–O bond lengths. In the nineteenth Nd3+ site, Nd3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Nd–N bond distances ranging from 2.39–2.63 Å. There are one shorter (2.67 Å) and one longer (2.70 Å) Nd–O bond lengths. In the twentieth Nd3+ site, Nd3+ is bonded to five N3- and two O2- atoms to form distorted NdN5O2 pentagonal bipyramids that share a cornercorner with one SiN2O2 tetrahedra, an edgeedge with one NdN3O4 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Nd–N bond distances ranging from 2.41–2.62 Å. There are one shorter (2.65 Å) and one longer (2.70 Å) Nd–O bond lengths. There are twenty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the fifth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with two SiN3O tetrahedra and edges with two NdN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. Both Si–O bond lengths are 1.68 Å. In the sixth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one NdN5O2 pentagonal bipyramid, corners with two SiN4 tetrahedra, and edges with two NdN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. Both Si–O bond lengths are 1.68 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.73 Å. The Si–O bond length is 1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the tenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.75 Å. The Si–O bond length is 1.67 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. In the thirteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.74 Å. The Si–O bond length is 1.69 Å. In the fourteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the fifteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one NdN3O4 pentagonal bipyramid, corners with two SiN3O tetrahedra, and an edgeedge with one NdN5O2 pentagonal bipyramid. There is two shorter (1.72 Å) and one longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.70 Å. In the sixteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one NdN3O4 pentagonal bipyramid, corners with two SiN4 tetrahedra, and an edgeedge with one NdN5O2 pentagonal bipyramid. All Si–N bond lengths are 1.72 Å. The Si–O bond length is 1.73 Å. In the seventeenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the eighteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.69 Å. In the nineteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.69–1.78 Å. In the twentieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one NdN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.78 Å. There are thirty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Nd3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Nd3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted corner-sharing NNd2Si2 trigonal pyramids. In the seventh N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted NNd2Si2 trigonal pyramids that share a cornercorner with one NNd3Si tetrahedra and a cornercorner with one NNd2Si2 trigonal pyramid. In the eighth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted corner-sharing NNd2Si2 trigonal pyramids. In the ninth N3- site, N3- is bonded to two Nd3+ and two Si4+ atoms to form distorted NNd2Si2 trigonal pyramids that share corners with two NNd3Si tetrahedra and a cornercorner with one NNd2Si2 trigonal pyramid. In the tenth N3- site, N3- is bonded in a distorted linear geometry to three Nd3+ and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce10Si10BrN17O9 by Materials Project

Ce10Si10N17O9Br crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.50–2.87 Å. There are a spread of Ce–O bond distances ranging from 2.48–2.60 Å. In the second Ce3+ site, Ce3+ is bonded to three N3- and four O2- atoms to form distorted CeN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra, an edgeedge with one CeN5O2 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Ce–N bond distances ranging from 2.49–2.61 Å. There are a spread of Ce–O bond distances ranging from 2.41–2.78 Å. In the third Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.45–2.58 Å. There are one shorter (2.72 Å) and one longer (2.74 Å) Ce–O bond lengths. In the fourth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.33–2.70 Å. There are a spread of Ce–O bond distances ranging from 2.42–2.81 Å. The Ce–Br bond length is 3.26 Å. In the fifth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.36–2.71 Å. There are a spread of Ce–O bond distances ranging from 2.42–2.84 Å. The Ce–Br bond length is 3.29 Å. In the sixth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.36–2.76 Å. There are a spread of Ce–O bond distances ranging from 2.37–2.81 Å. The Ce–Br bond length is 3.28 Å. In the seventh Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3-, three O2-, and one Br1- atom. There are a spread of Ce–N bond distances ranging from 2.37–2.73 Å. There are a spread of Ce–O bond distances ranging from 2.41–2.81 Å. The Ce–Br bond length is 3.29 Å. In the eighth Ce3+ site, Ce3+ is bonded in a 6-coordinate geometry to four N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.45–2.60 Å. There are one shorter (2.75 Å) and one longer (2.78 Å) Ce–O bond lengths. In the ninth Ce3+ site, Ce3+ is bonded to three N3- and four O2- atoms to form distorted CeN3O4 pentagonal bipyramids that share a cornercorner with one SiN3O tetrahedra and edges with four SiN2O2 tetrahedra. There are a spread of Ce–N bond distances ranging from 2.32–2.63 Å. There are a spread of Ce–O bond distances ranging from 2.46–2.70 Å. In the tenth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Ce–N bond distances ranging from 2.57–2.80 Å. There are a spread of Ce–O bond distances ranging from 2.49–2.60 Å. In the eleventh Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to four N3- and four O2- atoms. There are a spread of Ce–N bond distances ranging from 2.55–2.83 Å. There are a spread of Ce–O bond distances ranging from 2.49–2.59 Å. In the twelfth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.35–2.62 Å. There are a spread of Ce–O bond distances ranging from 2.50–2.86 Å. In the thirteenth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.42–3.01 Å. Both Ce–O bond lengths are 2.77 Å. In the fourteenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.39–2.74 Å. There are a spread of Ce–O bond distances ranging from 2.41–2.77 Å. In the fifteenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to four N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.37–2.76 Å. There are a spread of Ce–O bond distances ranging from 2.38–2.76 Å. In the sixteenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.35–2.76 Å. There are one shorter (2.40 Å) and one longer (2.43 Å) Ce–O bond lengths. In the seventeenth Ce3+ site, Ce3+ is bonded in a 7-coordinate geometry to five N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.37–2.76 Å. There are one shorter (2.41 Å) and one longer (2.44 Å) Ce–O bond lengths. In the eighteenth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to six N3- and two O2- atoms. There are a spread of Ce–N bond distances ranging from 2.41–2.99 Å. There are one shorter (2.77 Å) and one longer (2.79 Å) Ce–O bond lengths. In the nineteenth Ce3+ site, Ce3+ is bonded to five N3- and two O2- atoms to form distorted CeN5O2 pentagonal bipyramids that share a cornercorner with one SiN2O2 tetrahedra, an edgeedge with one CeN3O4 pentagonal bipyramid, and edges with four SiN3O tetrahedra. There are a spread of Ce–N bond distances ranging from 2.38–2.65 Å. There are one shorter (2.69 Å) and one longer (2.71 Å) Ce–O bond lengths. In the twentieth Ce3+ site, Ce3+ is bonded in a 8-coordinate geometry to five N3- and three O2- atoms. There are a spread of Ce–N bond distances ranging from 2.50–2.85 Å. There are a spread of Ce–O bond distances ranging from 2.49–2.62 Å. There are twenty inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.69–1.75 Å. The Si–O bond length is 1.67 Å. In the second Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.74 Å. The Si–O bond length is 1.67 Å. In the third Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.67 Å. In the fourth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.73 Å. The Si–O bond length is 1.68 Å. In the fifth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share corners with two SiN3O tetrahedra and edges with two CeN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. There is one shorter (1.67 Å) and one longer (1.68 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to two N3- and two O2- atoms to form SiN2O2 tetrahedra that share a cornercorner with one CeN5O2 pentagonal bipyramid, corners with two SiN4 tetrahedra, and edges with two CeN3O4 pentagonal bipyramids. There is one shorter (1.70 Å) and one longer (1.71 Å) Si–N bond length. Both Si–O bond lengths are 1.68 Å. In the seventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.72 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the eighth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.72 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the tenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN3O4 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.70–1.74 Å. The Si–O bond length is 1.67 Å. In the eleventh Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There are a spread of Si–N bond distances ranging from 1.70–1.74 Å. The Si–O bond length is 1.67 Å. In the twelfth Si4+ site, Si4+ is bonded to four N3- atoms to form corner-sharing SiN4 tetrahedra. There are a spread of Si–N bond distances ranging from 1.71–1.78 Å. In the thirteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.71 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the fourteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the fifteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3O4 pentagonal bipyramid, corners with two SiN3O tetrahedra, and an edgeedge with one CeN5O2 pentagonal bipyramid. All Si–N bond lengths are 1.73 Å. The Si–O bond length is 1.70 Å. In the sixteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form SiN3O tetrahedra that share a cornercorner with one CeN3O4 pentagonal bipyramid, corners with two SiN4 tetrahedra, and an edgeedge with one CeN5O2 pentagonal bipyramid. All Si–N bond lengths are 1.72 Å. The Si–O bond length is 1.72 Å. In the seventeenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the eighteenth Si4+ site, Si4+ is bonded to three N3- and one O2- atom to form corner-sharing SiN3O tetrahedra. There is one shorter (1.70 Å) and two longer (1.73 Å) Si–N bond length. The Si–O bond length is 1.68 Å. In the nineteenth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. In the twentieth Si4+ site, Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with three SiN3O tetrahedra and an edgeedge with one CeN5O2 pentagonal bipyramid. There are a spread of Si–N bond distances ranging from 1.71–1.77 Å. There are thirty-four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three Ce3+ and two Si4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to two Ce3+ and two Si4+ atoms. In the fourth N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the fifth N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal pyramidal geometry to two Ce3+ and two Si4+ atoms. In the seventh N3- site, N3- is bonded in a 4-coordinate geometry to two Ce3+ and two Si4+ atoms. In the eighth N3- site, N3- is bonded to two Ce3+ and two Si4+ atoms to form distorted NCe2Si2 trigonal pyramids that share a cornercorner with one NCe3Si tetrahedra and a cornercorner with one NCe2Si2 trigonal pyramid. In the ninth N3- site, N3- is bonded to two Ce3+ and two Si4+ atoms to form distorted NCe2Si2 trigonal pyramids that share corners with two NCe3Si tetrahedra and a cornercorner with one NCe2Si2 trigonal pyramid. In the tenth N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In the eleventh N3- site, N3- is bonded in a distorted linear geometry to three Ce3+ and two Si4+ atoms. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Mg5Mn11Si12(AsO25)2 by Materials Project

Na2Mg5Mn11Si12(AsO25)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.30–2.74 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with three SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with three MnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Mg–O bond distances ranging from 2.03–2.19 Å. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with two MnO6 octahedra, and edges with four MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.20 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.04–2.17 Å. There are six inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four SiO4 tetrahedra, edges with four MnO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 2.09–2.51 Å. In the second Mn site, Mn is bonded to six O atoms to form distorted MnO6 octahedra that share corners with two MnO6 octahedra, corners with three SiO4 tetrahedra, edges with four MnO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–61°. There are a spread of Mn–O bond distances ranging from 1.87–2.47 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MnO6 octahedra, corners with three SiO4 tetrahedra, and edges with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–63°. There are a spread of Mn–O bond distances ranging from 2.01–2.26 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent AsO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one MnO6 octahedra, and edges with three MgO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are a spread of Mn–O bond distances ranging from 2.16–2.28 Å. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with four MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent AsO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–59°. There are a spread of Mn–O bond distances ranging from 1.97–2.31 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with three SiO4 tetrahedra, edges with two MnO6 octahedra, and edges with three MgO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Mn–O bond distances ranging from 1.88–2.33 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with four MnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–66°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two MgO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–60°. 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 SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, corners with four MnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with five MnO6 octahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–68°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share a cornercorner with one MgO6 octahedra, corners with four MnO6 octahedra, and edges with two MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of As–O bond distances ranging from 1.70–1.78 Å. There are twenty-five inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to three Mn and one As atom. In the second O site, O is bonded in a trigonal planar geometry to one Mg, one Mn, and one As atom. In the third O site, O is bonded in a distorted tetrahedral geometry to one Na, two Mn, and one As atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one As atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one Na and two Si atoms. In the sixth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Mg, two Mn, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Mn and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na and two Si atoms. In the ninth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one Si atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to two Mn and one Si atom. In the eleventh O site, O is bonded in a 2-coordinate geometry to one Na 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 to two Mg, one Mn, and one Si atom to form distorted OMg2MnSi trigonal pyramids that share corners with two equivalent OMg3Si tetrahedra and a cornercorner with one OMg2MnSi trigonal pyramid. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na and two Si atoms. In the fifteenth O site, O is bonded to three Mg and one Si atom to form distorted OMg3Si tetrahedra that share corners with two equivalent OMg2MnSi trigonal pyramids and an edgeedge with one OMg3Si tetrahedra. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Mg, one Mn, and one Si atom. In the eighteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mn and one Si atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to one Na and two Si atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to three Mn and one Si atom. In the twenty-first O site, O is bonded in a rectangular see-saw-like geometry to one Mg, two Mn, and one Si atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Mg and two Mn atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mg and one Mn atom. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to two Mg and one Mn atom. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb4Co3Si7 by Materials Project

Nb4Co3Si7 crystallizes in the orthorhombic F222 space group. The structure is three-dimensional. there are three inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to seven Si+1.71- atoms to form distorted NbSi7 pentagonal bipyramids that share corners with eight NbSi7 pentagonal bipyramids, edges with three equivalent NbSi7 pentagonal bipyramids, and faces with six NbSi9 pentagonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.54–2.85 Å. In the second Nb2+ site, Nb2+ is bonded to nine Si+1.71- atoms to form distorted NbSi9 pentagonal bipyramids that share corners with six NbSi7 pentagonal bipyramids, edges with three NbSi9 pentagonal bipyramids, and faces with eight NbSi7 pentagonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.67–3.04 Å. In the third Nb2+ site, Nb2+ is bonded to seven Si+1.71- atoms to form distorted NbSi7 pentagonal bipyramids that share corners with eight NbSi7 pentagonal bipyramids, edges with two NbSi9 pentagonal bipyramids, and faces with six NbSi7 pentagonal bipyramids. There are a spread of Nb–Si bond distances ranging from 2.60–2.90 Å. There are three inequivalent Co+1.33+ sites. In the first Co+1.33+ site, Co+1.33+ is bonded in a 6-coordinate geometry to six Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.31–2.73 Å. In the second Co+1.33+ site, Co+1.33+ is bonded in a 4-coordinate geometry to six Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.23–2.85 Å. In the third Co+1.33+ site, Co+1.33+ is bonded in a 6-coordinate geometry to eight Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.29–2.98 Å. There are six inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to eight Nb2+ and two equivalent Si+1.71- atoms. There are one shorter (2.44 Å) and one longer (2.51 Å) Si–Si bond lengths. In the second Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to four Nb2+, two equivalent Co+1.33+, and six Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.88 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to six Co+1.33+ and six Si+1.71- atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.60 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 11-coordinate geometry to five Nb2+ and four Co+1.33+ atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to five Nb2+, two equivalent Co+1.33+, and two equivalent Si+1.71- atoms. In the sixth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to four Nb2+, three Co+1.33+, and two Si+1.71- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho3Co2Si7 by Materials Project

Ho3Co2Si7 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Ho–Si bond distances ranging from 2.99–3.09 Å. In the second Ho3+ site, Ho3+ is bonded in a 10-coordinate geometry to ten Si+1.71- atoms. There are a spread of Ho–Si bond distances ranging from 3.00–3.08 Å. In the third Ho3+ site, Ho3+ is bonded to twelve Si+1.71- atoms to form a mixture of face and corner-sharing HoSi12 cuboctahedra. There are a spread of Ho–Si bond distances ranging from 2.89–2.97 Å. There are two inequivalent Co+1.50+ sites. In the first Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are two shorter (2.24 Å) and three longer (2.25 Å) Co–Si bond lengths. In the second Co+1.50+ site, Co+1.50+ is bonded in a 5-coordinate geometry to five Si+1.71- atoms. There are a spread of Co–Si bond distances ranging from 2.25–2.27 Å. There are seven inequivalent Si+1.71- sites. In the first Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to four Ho3+, two equivalent Co+1.50+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.62 Å. In the second Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Ho3+, one Co+1.50+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.42 Å. In the third Si+1.71- site, Si+1.71- is bonded in a 12-coordinate geometry to four Ho3+, two equivalent Co+1.50+, and two equivalent Si+1.71- atoms. Both Si–Si bond lengths are 2.61 Å. In the fourth Si+1.71- site, Si+1.71- is bonded in a 9-coordinate geometry to six Ho3+, one Co+1.50+, and two equivalent Si+1.71- atoms. In the fifth Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Ho3+ and two equivalent Co+1.50+ atoms. In the sixth Si+1.71- site, Si+1.71- is bonded in a 4-coordinate geometry to four equivalent Ho3+ and four Si+1.71- atoms. In the seventh Si+1.71- site, Si+1.71- is bonded in a 10-coordinate geometry to four Ho3+ and two equivalent Co+1.50+ atoms.

36 MATERIALS SCIENCE↗