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DOE OSTI2020

Materials Data on CaZr(SiO3)6 by Materials Project

(Ca2Zr2Si12O35)2O2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional and consists of two water molecules and one Ca2Zr2Si12O35 framework. In the Ca2Zr2Si12O35 framework, Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with two SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.05–2.18 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 ZrO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 22°. There is two shorter (1.62 Å) and two longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. There are nineteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. 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 3-coordinate geometry to one Ca and two Si atoms. In the eighth O site, O is bonded in a single-bond geometry to one Ca atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.29 Å. In the twelfth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. In the thirteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. 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 linear geometry to one Zr and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Si5Sn2O17 by Materials Project

Na4Sn2Si5O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are four inequivalent Na sites. In the first 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 2.38–2.61 Å. In the second 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 2.37–2.60 Å. In the third Na site, Na is bonded to five O atoms to form distorted NaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra, an edgeedge with one SnO6 octahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.28–2.47 Å. In the fourth 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 2.31–2.49 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to six O atoms to form SnO6 octahedra that share corners with six SiO4 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Sn–O bond distances ranging from 2.06–2.12 Å. In the second Sn site, 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 corners with two equivalent SnO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two SiO4 tetrahedra, and a cornercorner with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and corners with four equivalent NaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 46°. There is two shorter (1.62 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.62 Å) and two longer (1.66 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 SnO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–48°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SnO6 octahedra, a cornercorner with one SiO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 38–49°. There is three shorter (1.63 Å) and one longer (1.69 Å) Si–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Na and two Si atoms. In the third O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Sn, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Sn, and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Na, one Sn, and one Si atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the ninth O site, O is bonded in a distorted trigonal planar 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 and two Si atoms. 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 3-coordinate geometry to one Na, one Sn, and one Si atom. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Si atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Sn, and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Sn, and one Si atom. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Na 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 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.12 Å. In the second Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.13 Å. In the third Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.91 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 8-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.91 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.70 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.41–2.71 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to four Mg2+ and two Si+1.33- atoms. In the fourth Si+1.33- site, Si+1.33- is bonded in a 2-coordinate geometry to four Mg2+ and two Si+1.33- atoms. 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 2.47 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. The Si–Si bond length is 2.47 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USi8H56(C4N)4 by Materials Project

USi8H56(C4N)4 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of four USi8H56(C4N)4 clusters. U is bonded in a 4-coordinate geometry to four N and four H atoms. All U–N bond lengths are 2.29 Å. There are two shorter (2.69 Å) and two longer (2.70 Å) U–H bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded to two C, one N, and one H atom to form corner-sharing SiHC2N tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.73 Å. The Si–H bond length is 1.53 Å. In the second Si site, Si is bonded to two C, one N, and one H atom to form corner-sharing SiHC2N tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.73 Å. The Si–H bond length is 1.50 Å. In the third Si site, Si is bonded to two C, one N, and one H atom to form corner-sharing SiHC2N tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.73 Å. The Si–H bond length is 1.50 Å. In the fourth Si site, Si is bonded to two C, one N, and one H atom to form corner-sharing SiHC2N tetrahedra. Both Si–C bond lengths are 1.88 Å. The Si–N bond length is 1.72 Å. The Si–H bond length is 1.53 Å. There are eight inequivalent C sites. In the first C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the sixth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are two inequivalent N sites. In the first N site, N is bonded in a distorted trigonal planar geometry to one U and two Si atoms. In the second N site, N is bonded in a trigonal planar geometry to one U and two Si atoms. There are twenty-eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a distorted single-bond geometry to one U and one Si atom. In the third H site, H is bonded in a single-bond geometry to one Si atom. In the fourth H site, H is bonded in a single-bond geometry to one Si atom. In the fifth H site, H is bonded in a distorted single-bond geometry to one U and one Si atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Si3 by Materials Project

Mg2Si3 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 2.72–3.01 Å. In the second Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to ten Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.13 Å. In the third 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 2.73–3.02 Å. In the fourth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to ten Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.15 Å. There are six inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.54 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to five Mg2+ and four Si+1.33- atoms. The Si–Si bond length is 2.40 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. There are one shorter (2.40 Å) and one longer (2.43 Å) Si–Si bond lengths. In the fourth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to five Mg2+ and four Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.53 Å. In the fifth Si+1.33- site, Si+1.33- is bonded in a 1-coordinate geometry to five Mg2+ and four Si+1.33- atoms. 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 Mg2Si3 by Materials Project

Mg2Si3 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 8-coordinate geometry to eight Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.09 Å. In the second Mg2+ site, Mg2+ is bonded to six Si+1.33- atoms to form distorted edge-sharing MgSi6 pentagonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.77–2.90 Å. In the third 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 2.74–3.09 Å. In the fourth Mg2+ site, Mg2+ is bonded to six Si+1.33- atoms to form distorted edge-sharing MgSi6 pentagonal pyramids. There are a spread of Mg–Si bond distances ranging from 2.77–2.89 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 four Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.47 Å. In the second Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. There are one shorter (2.55 Å) and one longer (2.62 Å) Si–Si bond lengths. In the third Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.62 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. There are one shorter (2.45 Å) and two longer (2.47 Å) Si–Si bond lengths. In the fifth Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to four Mg2+ and four Si+1.33- atoms. In the sixth Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to six Mg2+ and three Si+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf6Cr5Si7 by Materials Project

Hf6Cr5Si7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are six inequivalent Hf sites. In the first Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Si atoms. Both Hf–Cr bond lengths are 2.98 Å. There are a spread of Hf–Si bond distances ranging from 2.69–2.83 Å. In the second Hf site, Hf is bonded in a 7-coordinate geometry to two equivalent Cr and seven Si atoms. Both Hf–Cr bond lengths are 2.98 Å. There are a spread of Hf–Si bond distances ranging from 2.78–2.85 Å. In the third Hf site, Hf is bonded in a 6-coordinate geometry to three Cr and six Si atoms. There are two shorter (2.85 Å) and one longer (2.96 Å) Hf–Cr bond lengths. There are a spread of Hf–Si bond distances ranging from 2.66–2.84 Å. In the fourth Hf site, Hf is bonded in a 6-coordinate geometry to two equivalent Cr and six Si atoms. Both Hf–Cr bond lengths are 2.83 Å. There are a spread of Hf–Si bond distances ranging from 2.66–2.83 Å. In the fifth Hf site, Hf is bonded in a 10-coordinate geometry to five Cr and five Si atoms. There are a spread of Hf–Cr bond distances ranging from 2.94–3.07 Å. There are a spread of Hf–Si bond distances ranging from 2.79–2.95 Å. In the sixth Hf site, Hf is bonded to seven Si atoms to form distorted HfSi7 pentagonal bipyramids that share corners with four equivalent CrHf5Cr3Si4 cuboctahedra, corners with two equivalent HfSi7 pentagonal bipyramids, and edges with two equivalent HfSi7 pentagonal bipyramids. There are a spread of Hf–Si bond distances ranging from 2.67–2.89 Å. There are three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 7-coordinate geometry to one Cr and six Si atoms. The Cr–Cr bond length is 2.42 Å. There are a spread of Cr–Si bond distances ranging from 2.44–2.66 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to four Hf, two equivalent Cr, and three Si atoms. Both Cr–Cr bond lengths are 2.38 Å. There are one shorter (2.36 Å) and two longer (2.42 Å) Cr–Si bond lengths. In the third Cr site, Cr is bonded to five Hf, three Cr, and four Si atoms to form distorted CrHf5Cr3Si4 cuboctahedra that share corners with two equivalent CrHf5Cr3Si4 cuboctahedra, corners with two equivalent HfSi7 pentagonal bipyramids, and faces with two equivalent CrHf5Cr3Si4 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.56 Å) Cr–Cr bond lengths. There are a spread of Cr–Si bond distances ranging from 2.44–2.50 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to five Hf and four equivalent Cr atoms. In the third Si site, Si is bonded in a 10-coordinate geometry to seven Hf, one Cr, and two equivalent Si atoms. There are one shorter (2.50 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 four Hf and five Cr atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to five Hf and four Cr atoms. In the sixth Si site, Si is bonded in a 9-coordinate geometry to five Hf and four Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La5Si5I3 by Materials Project

La5Si5I3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to five Si+2.40- and three I1- atoms to form a mixture of distorted edge and face-sharing LaSi5I3 hexagonal bipyramids. There are a spread of La–Si bond distances ranging from 3.04–3.13 Å. There are two shorter (3.33 Å) and one longer (3.34 Å) La–I bond lengths. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to eight Si+2.40- and one I1- atom. There are a spread of La–Si bond distances ranging from 3.12–3.19 Å. The La–I bond length is 3.38 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to four Si+2.40- and four I1- atoms. There are two shorter (3.10 Å) and two longer (3.11 Å) La–Si bond lengths. There are a spread of La–I bond distances ranging from 3.37–3.68 Å. In the fourth La3+ site, La3+ is bonded in a 10-coordinate geometry to nine Si+2.40- and one I1- atom. There are a spread of La–Si bond distances ranging from 3.16–3.28 Å. The La–I bond length is 3.39 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to four Si+2.40- and four I1- atoms. All La–Si bond lengths are 3.10 Å. There are a spread of La–I bond distances ranging from 3.42–3.56 Å. There are five inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six La3+ and two Si+2.40- atoms. There are one shorter (2.38 Å) and one longer (2.48 Å) Si–Si bond lengths. In the second Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six La3+ and two Si+2.40- atoms. The Si–Si bond length is 2.49 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six La3+ and three Si+2.40- atoms. There are one shorter (2.46 Å) and two longer (2.48 Å) Si–Si bond lengths. In the fourth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six La3+ and two Si+2.40- atoms. The Si–Si bond length is 2.38 Å. In the fifth Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to six La3+ and two Si+2.40- atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to four La3+ atoms to form distorted corner-sharing ILa4 tetrahedra. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four La3+ atoms. In the third I1- site, I1- is bonded in a 5-coordinate geometry to five La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe(Si2O5)3 by Materials Project

Li2Fe(Si2O5)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.55 Å. In the second Li site, Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.61 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.89–2.30 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 FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. 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 FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. 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 a cornercorner with one FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. 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 FeO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. There are fifteen inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Li, one Fe, and one Si atom. In the second O site, O is bonded in a distorted trigonal planar geometry to one Li and two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one Si atom. 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 2-coordinate geometry to one Li, one Fe, and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and two Si atoms. In the eleventh O site, O is bonded in a bent 120 degrees geometry to 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 bent 120 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one Si atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Li and two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3(Si3O11)2 by Materials Project

Ca3(Si3O11)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.05 Å. In the second Ca site, Ca is bonded to five O atoms to form distorted CaO5 trigonal bipyramids that share corners with four SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.22–2.85 Å. In the third Ca site, Ca is bonded in a 4-coordinate geometry to five O atoms. There are a spread of Ca–O bond distances ranging from 2.23–3.08 Å. There are six 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 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. 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 corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three SiO4 tetrahedra and a cornercorner with one CaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two Ca and one Si atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted tetrahedral geometry to three Ca and one Si atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two Ca 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 120 degrees geometry to one Ca and one Si atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one Si atom. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.29 Å. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. The O–O bond length is 1.31 Å. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to one Ca and one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.23 Å. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to two O atoms. In the twenty-second O site, O is bonded in a 3-coordinate geometry to two Ca and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2(SiO3)3 by Materials Project

Mg2(SiO3)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four SiO4 tetrahedra and edges with six MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.14 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 five MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.15 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 three MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.99–2.16 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four SiO4 tetrahedra and edges with three MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.00–2.11 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three MgO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–59°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one MgO5 square pyramid, 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 1.63–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Si–O bond distances ranging from 1.63–1.68 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 56–61°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO5 square pyramid, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the second O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a single-bond geometry to one Mg atom. In the eleventh O site, O is bonded in a distorted rectangular see-saw-like geometry to three Mg and one Si atom. In the twelfth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to three Mg and one Si atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one Si atom. 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 bent 150 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si10(H3C)19 by Materials Project

Si5(CH3)9(Si(CH3)2)5 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of ten dimethylsilane molecules and two Si5(CH3)9 clusters. In each Si5(CH3)9 cluster, there are five inequivalent Si sites. In the first Si site, Si is bonded in a single-bond geometry to one Si and one C atom. The Si–Si bond length is 2.48 Å. The Si–C bond length is 1.92 Å. In the second Si site, Si is bonded to four Si atoms to form SiSi4 tetrahedra that share corners with nine CSiH3 tetrahedra. There are a spread of Si–Si bond distances ranging from 2.39–2.47 Å. In the third Si site, Si is bonded in a water-like geometry to one Si and two C atoms. There is one shorter (1.89 Å) and one longer (1.91 Å) Si–C bond length. In the fourth Si site, Si is bonded in a trigonal non-coplanar geometry to one Si and three C atoms. All Si–C bond lengths are 1.89 Å. In the fifth Si site, Si is bonded in a trigonal non-coplanar geometry to one Si and three C atoms. There is one shorter (1.89 Å) and two longer (1.90 Å) Si–C bond length. There are nine inequivalent C sites. In the first C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra. All C–H bond lengths are 1.10 Å. In the second C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and a cornercorner with one CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the third C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and a cornercorner with one CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fourth C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the fifth C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the sixth C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the seventh C site, C is bonded to one Si and three H atoms to form CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. In the eighth C site, C is bonded to one Si and three H atoms to form distorted CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the ninth C site, C is bonded to one Si and three H atoms to form distorted CSiH3 tetrahedra that share a cornercorner with one SiSi4 tetrahedra and corners with two CSiH3 tetrahedra. All C–H bond lengths are 1.10 Å. There are twenty-seven inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. In the seventh H site, H is bonded in a single-bond geometry to one C atom. In the eighth H site, H is bonded in a single-bond geometry to one C atom. In the ninth H site, H is bonded in a single-bond geometry to one C atom. In the tenth H site, H is bonded in a single-bond geometry to one C atom. In the eleventh H site, H is bonded in a single-bond geometry to one C atom. In the twelfth H site, H is bonded in a single-bond geometry to one C atom. In the thirteenth H site, H is bonded in a single-bond geometry to one C atom. In the fourteenth H site, H is bonded in a single-bond geometry to one C atom. In the fifteenth H site, H is bonded in a single-bond geometry to one C atom. In the sixteenth H site, H is bonded in a single-bond geometry to one C atom. In the seventeenth H site, H is bonded in a single-bond geometry to one C atom. In the eighteenth H site, H is bonded in a single-bond geometry to one C atom. In the nineteenth H site, H is bonded in a single-bond geometry to one C atom. In the twentieth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-first H site, H is bonded in a single-bond geometry to one C atom. In the twenty-second H site, H is bonded in a single-bond geometry to one C atom. In the twenty-third H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-fifth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-sixth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-seventh H site, H is bonded in a single-bond geometry to one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu3(MgSi)5 by Materials Project

Eu3(MgSi)5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded to four Si atoms to form MgSi4 tetrahedra that share corners with five MgSi4 tetrahedra and edges with four MgEuSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.70–2.75 Å. In the second Mg site, Mg is bonded to one Eu and four Si atoms to form distorted MgEuSi4 tetrahedra that share corners with seven MgSi4 tetrahedra, edges with four MgEu2Si4 tetrahedra, and faces with two equivalent MgEu2Si4 tetrahedra. The Mg–Eu bond length is 3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.71–2.78 Å. In the third Mg site, Mg is bonded to one Eu and four Si atoms to form distorted MgEuSi4 tetrahedra that share corners with nine MgEuSi4 tetrahedra, edges with two equivalent MgEuSi4 tetrahedra, and faces with two equivalent MgEu2Si4 tetrahedra. The Mg–Eu bond length is 3.27 Å. There are a spread of Mg–Si bond distances ranging from 2.66–2.77 Å. In the fourth Mg site, Mg is bonded to two equivalent Eu and four Si atoms to form distorted MgEu2Si4 tetrahedra that share corners with eight MgSi4 tetrahedra, edges with five MgEuSi4 tetrahedra, and faces with three MgEu2Si4 tetrahedra. Both Mg–Eu bond lengths are 3.31 Å. There are a spread of Mg–Si bond distances ranging from 2.73–2.78 Å. In the fifth Mg site, Mg is bonded to two equivalent Eu and four Si atoms to form distorted MgEu2Si4 tetrahedra that share corners with nine MgSi4 tetrahedra, edges with three MgEu2Si4 tetrahedra, and faces with three MgEuSi4 tetrahedra. Both Mg–Eu bond lengths are 3.24 Å. There are a spread of Mg–Si bond distances ranging from 2.73–2.82 Å. There are three inequivalent Eu sites. In the first Eu site, Eu is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Eu–Si bond distances ranging from 3.25–3.38 Å. In the second Eu site, Eu is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Eu–Si bond distances ranging from 3.23–3.33 Å. In the third Eu site, Eu is bonded in a 6-coordinate geometry to six Mg and six Si atoms. There are a spread of Eu–Si bond distances ranging from 3.11–3.19 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Mg, four Eu, and one Si atom. The Si–Si bond length is 2.38 Å. In the second Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Eu atom. In the third Si site, Si is bonded in a 1-coordinate geometry to one Mg, six Eu, and two Si atoms. The Si–Si bond length is 2.41 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Eu atoms. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four Mg, four Eu, and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Si25 by Materials Project

Ba6Si25 crystallizes in the cubic P4_132 space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to twenty Si+0.48- atoms. There are a spread of Ba–Si bond distances ranging from 3.32–3.65 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six equivalent Si+0.48- atoms. All Ba–Si bond lengths are 3.45 Å. In the third Ba2+ site, Ba2+ is bonded in a 2-coordinate geometry to fourteen Si+0.48- atoms. There are a spread of Ba–Si bond distances ranging from 3.30–3.86 Å. There are six inequivalent Si+0.48- sites. In the first Si+0.48- site, Si+0.48- is bonded in a distorted body-centered cubic geometry to four Ba2+ and four Si+0.48- atoms. There are a spread of Si–Si bond distances ranging from 2.38–2.50 Å. In the second Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.48- atoms. There are one shorter (2.42 Å) and one longer (2.48 Å) Si–Si bond lengths. In the third Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and four Si+0.48- atoms. There are one shorter (2.43 Å) and three longer (2.45 Å) Si–Si bond lengths. In the fourth Si+0.48- site, Si+0.48- is bonded in a 8-coordinate geometry to four Ba2+ and three equivalent Si+0.48- atoms. In the fifth Si+0.48- site, Si+0.48- is bonded in a 6-coordinate geometry to two equivalent Ba2+ and four Si+0.48- atoms. Both Si–Si bond lengths are 2.37 Å. In the sixth Si+0.48- site, Si+0.48- is bonded in a 5-coordinate geometry to three Ba2+ and three Si+0.48- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(LiSi2)3 by Materials Project

Na(LiSi2)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na is bonded in a 12-coordinate geometry to four Li and eight Si atoms. There are two shorter (3.08 Å) and two longer (3.12 Å) Na–Li bond lengths. There are a spread of Na–Si bond distances ranging from 3.13–3.32 Å. There are three inequivalent Li sites. In the first Li site, Li is bonded in a 4-coordinate geometry to two equivalent Na and five Si atoms. There are a spread of Li–Si bond distances ranging from 2.68–2.96 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to two equivalent Na and six Si atoms. There are a spread of Li–Si bond distances ranging from 2.55–2.94 Å. In the third Li site, Li is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Li–Si bond distances ranging from 2.62–3.06 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Li and four Si atoms. There are three shorter (2.41 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Li, and four Si atoms. There are two shorter (2.39 Å) and one longer (2.45 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to one Na, two equivalent Li, and four Si atoms. There are two shorter (2.38 Å) and one longer (2.45 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to two equivalent Na, five Li, and two equivalent Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Na, three Li, and three Si atoms. In the sixth Si site, Si is bonded in a 8-coordinate geometry to two equivalent Na, three equivalent Li, and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li21Si5 by Materials Project

Li21Si5 crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are twelve inequivalent Li sites. In the first Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. Both Li–Li bond lengths are 2.65 Å. There are a spread of Li–Si bond distances ranging from 2.62–2.85 Å. In the second Li site, Li is bonded in a distorted trigonal planar geometry to six Li and three equivalent Si atoms. There are three shorter (2.70 Å) and three longer (2.87 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.72 Å. In the third Li site, Li is bonded in a 10-coordinate geometry to six Li and four Si atoms. All Li–Li bond lengths are 2.44 Å. There are one shorter (2.72 Å) and three longer (2.80 Å) Li–Si bond lengths. In the fourth Li site, Li is bonded in a 11-coordinate geometry to seven Li and four Si atoms. There are two shorter (2.65 Å) and one longer (2.67 Å) Li–Li bond lengths. There are a spread of Li–Si bond distances ranging from 2.83–2.99 Å. In the fifth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. All Li–Si bond lengths are 2.72 Å. In the sixth Li site, Li is bonded in a 1-coordinate geometry to three Li and three Si atoms. The Li–Li bond length is 2.69 Å. There are one shorter (2.66 Å) and two longer (2.92 Å) Li–Si bond lengths. In the seventh Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. Both Li–Li bond lengths are 2.66 Å. There are one shorter (2.68 Å) and two longer (2.84 Å) Li–Si bond lengths. In the eighth Li site, Li is bonded in a 3-coordinate geometry to two equivalent Li and three Si atoms. All Li–Si bond lengths are 2.76 Å. In the ninth Li site, Li is bonded in a 3-coordinate geometry to nine Li and three equivalent Si atoms. There are three shorter (2.77 Å) and three longer (2.88 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.82 Å. In the tenth Li site, Li is bonded in a 12-coordinate geometry to nine Li and three equivalent Si atoms. There are three shorter (2.65 Å) and three longer (2.90 Å) Li–Li bond lengths. All Li–Si bond lengths are 2.79 Å. In the eleventh Li site, Li is bonded in a distorted bent 150 degrees geometry to two Li and two Si atoms. There are one shorter (2.62 Å) and one longer (2.63 Å) Li–Si bond lengths. In the twelfth Li site, Li is bonded in a distorted trigonal planar geometry to three equivalent Li and three equivalent Si atoms. All Li–Si bond lengths are 2.70 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to twelve Li atoms to form distorted face-sharing SiLi12 cuboctahedra. In the second Si site, Si is bonded in a 9-coordinate geometry to thirteen Li atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to thirteen Li atoms. In the fourth Si site, Si is bonded in a 10-coordinate geometry to thirteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3O7 by Materials Project

Si3O7 crystallizes in the triclinic P1 space group. The structure is one-dimensional and consists of one Si3O7 ribbon oriented in the (0, 1, 0) direction. there are six inequivalent Si sites. In the first Si site, Si is bonded in a water-like geometry to two O atoms. There is one shorter (1.62 Å) and one longer (1.65 Å) Si–O bond length. 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 1.60–1.68 Å. In the third Si site, Si is bonded in a trigonal planar geometry to three O atoms. There are a spread of Si–O bond distances ranging from 1.54–1.65 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 1.63–1.65 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 1.62–1.65 Å. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Si atom. 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 distorted bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a single-bond geometry to one Si atom. 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 single-bond geometry to one Si atom. In the seventh O site, O is bonded in a single-bond geometry to 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 bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a single-bond geometry to one Si atom. In the eleventh O site, O is bonded in a single-bond geometry to one Si atom. 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 bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a single-bond geometry to one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd20(Si3Ru)3 by Materials Project

Nd20(RuSi3)3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are eight inequivalent Nd sites. In the first Nd site, Nd is bonded in a 6-coordinate geometry to two Ru and four Si atoms. There are one shorter (3.01 Å) and one longer (3.10 Å) Nd–Ru bond lengths. There are two shorter (3.16 Å) and two longer (3.49 Å) Nd–Si bond lengths. In the second Nd site, Nd is bonded to one Ru and five Si atoms to form distorted NdSi5Ru octahedra that share corners with four equivalent NdSi5Ru octahedra, corners with six NdSi5 trigonal bipyramids, and faces with six NdSi4Ru trigonal bipyramids. The corner-sharing octahedra tilt angles range from 54–59°. The Nd–Ru bond length is 3.05 Å. There are a spread of Nd–Si bond distances ranging from 3.15–3.45 Å. In the third Nd site, Nd is bonded to five Si atoms to form distorted NdSi5 trigonal bipyramids that share corners with two equivalent NdSi5Ru octahedra, corners with four equivalent NdSi4Ru trigonal bipyramids, edges with four equivalent NdSi4Ru trigonal bipyramids, faces with two equivalent NdSi5Ru octahedra, and a faceface with one NdSi5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 43°. There are a spread of Nd–Si bond distances ranging from 3.06–3.17 Å. In the fourth Nd site, Nd is bonded in a 5-coordinate geometry to one Ru and four Si atoms. The Nd–Ru bond length is 2.89 Å. There are two shorter (3.08 Å) and two longer (3.23 Å) Nd–Si bond lengths. In the fifth Nd site, Nd is bonded in a 5-coordinate geometry to one Ru and four Si atoms. The Nd–Ru bond length is 3.06 Å. There are two shorter (3.11 Å) and two longer (3.20 Å) Nd–Si bond lengths. In the sixth Nd site, Nd is bonded in a 5-coordinate geometry to one Ru and four Si atoms. The Nd–Ru bond length is 2.95 Å. There are two shorter (3.09 Å) and two longer (3.20 Å) Nd–Si bond lengths. In the seventh Nd site, Nd is bonded to one Ru and four Si atoms to form distorted NdSi4Ru trigonal bipyramids that share corners with two equivalent NdSi5Ru octahedra, corners with four NdSi5 trigonal bipyramids, edges with four NdSi4Ru trigonal bipyramids, faces with two equivalent NdSi5Ru octahedra, and a faceface with one NdSi4Ru trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. The Nd–Ru bond length is 3.03 Å. There are a spread of Nd–Si bond distances ranging from 3.07–3.26 Å. In the eighth Nd site, Nd is bonded in a 5-coordinate geometry to two Ru and three Si atoms. There are one shorter (3.02 Å) and one longer (3.04 Å) Nd–Ru bond lengths. There are a spread of Nd–Si bond distances ranging from 3.10–3.33 Å. There are three inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Ru–Si bond length is 2.66 Å. In the second Ru site, Ru is bonded in a 8-coordinate geometry to eight Nd atoms. In the third Ru site, Ru is bonded in a 9-coordinate geometry to eight Nd atoms. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Ru atom. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Si–Si bond length is 2.50 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Nd and one Si atom. The Si–Si bond length is 2.50 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to ten Nd atoms.

36 MATERIALS SCIENCE↗