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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↗
DOE OSTI2020

Materials Data on CaEuSi4 by Materials Project

CaEuSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca is bonded to twelve Si atoms to form CaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight equivalent EuSi12 cuboctahedra, faces with four equivalent CaSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.10 Å) and eight longer (3.23 Å) Ca–Si bond lengths. Eu is bonded to twelve Si atoms to form EuSi12 cuboctahedra that share edges with four equivalent EuSi12 cuboctahedra, edges with eight equivalent CaSi12 cuboctahedra, faces with four equivalent CaSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.10 Å) and eight longer (3.23 Å) Eu–Si bond lengths. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, and three Si atoms. There are one shorter (2.30 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Eu, and three Si atoms. The Si–Si bond length is 2.29 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Eu, and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, and three Si atoms. All Si–Ca bond lengths are 3.23 Å. Both Si–Eu bond lengths are 3.10 Å. There are one shorter (2.30 Å) and two longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, and three Si atoms. All Si–Ca bond lengths are 3.23 Å. Both Si–Si bond lengths are 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si2 by Materials Project

Mg3Si2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.00 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 2.76–2.94 Å. In the third Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.83 Å) and two longer (2.92 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.88 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 2.71–3.14 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.04 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are two shorter (2.67 Å) and two longer (2.83 Å) Mg–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.44 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 2.41 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg9Si5 by Materials Project

Mg9Si5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.05 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.76 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 2.70–3.04 Å. In the fourth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.76 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 2.71–3.05 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form a mixture of distorted edge and corner-sharing MgSi4 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.73–2.77 Å. In the seventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.05 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 Å. In the ninth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.04 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Mg and one Si atom. The Si–Si bond length is 2.85 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and one Si atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to nine Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr7Si5Ni2 by Materials Project

Pr7Ni2Si5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are seven inequivalent Pr sites. In the first Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.03 Å. There are a spread of Pr–Si bond distances ranging from 3.06–3.46 Å. In the second Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.09 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.15 Å. In the third Pr site, Pr is bonded in a 8-coordinate geometry to two equivalent Ni and six Si atoms. Both Pr–Ni bond lengths are 3.15 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.19 Å. In the fourth Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 3.03 Å. There are a spread of Pr–Si bond distances ranging from 3.11–3.32 Å. In the fifth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.98 Å. There are three shorter (3.15 Å) and two longer (3.16 Å) Pr–Si bond lengths. In the sixth Pr site, Pr is bonded in a 6-coordinate geometry to one Ni and five Si atoms. The Pr–Ni bond length is 2.96 Å. There are a spread of Pr–Si bond distances ranging from 3.12–3.42 Å. In the seventh Pr site, Pr is bonded in a 7-coordinate geometry to two equivalent Ni and five Si atoms. Both Pr–Ni bond lengths are 2.93 Å. There are a spread of Pr–Si bond distances ranging from 3.15–3.26 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are one shorter (2.42 Å) and two longer (2.52 Å) Ni–Si bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to six Pr and three Si atoms. There are a spread of Ni–Si bond distances ranging from 2.40–2.53 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. The Si–Si bond length is 2.50 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to seven Pr, one Ni, and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Pr and one Ni atom. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Pr and two equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si2 by Materials Project

Mg3Si2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are seven 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 2.83–3.08 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 2.83–3.09 Å. In the third Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.70 Å) and two longer (2.72 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.70 Å) and two longer (2.72 Å) Mg–Si bond lengths. In the fifth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.10 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.09 Å. In the seventh Mg site, Mg is bonded in a distorted square co-planar geometry to four Si atoms. There are two shorter (2.70 Å) and two longer (2.72 Å) Mg–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.37 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 2.37 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. In the fourth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.37 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca14Si19 by Materials Project

Ca14Si19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.97–3.41 Å. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.90–3.15 Å. In the third Ca2+ site, Ca2+ is bonded in a 10-coordinate geometry to ten Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 2.95–3.31 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to nine Si+1.47- atoms. There are a spread of Ca–Si bond distances ranging from 3.11–3.47 Å. In the fifth Ca2+ site, Ca2+ is bonded in an octahedral geometry to six equivalent Si+1.47- atoms. All Ca–Si bond lengths are 3.23 Å. There are five inequivalent Si+1.47- sites. In the first Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to seven Ca2+ and two Si+1.47- atoms. There are one shorter (2.35 Å) and one longer (2.54 Å) Si–Si bond lengths. In the second Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to seven Ca2+ and two equivalent Si+1.47- atoms. Both Si–Si bond lengths are 2.40 Å. In the third Si+1.47- site, Si+1.47- is bonded in a 10-coordinate geometry to seven Ca2+ and three equivalent Si+1.47- atoms. In the fourth Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to six Ca2+ and three Si+1.47- atoms. The Si–Si bond length is 2.39 Å. In the fifth Si+1.47- site, Si+1.47- is bonded in a 9-coordinate geometry to six Ca2+ and three equivalent Si+1.47- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the nineteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twenty-first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the twenty-second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the twenty-third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twenty-fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the twenty-fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twenty-sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twenty-seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twenty-eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the twenty-ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the thirtieth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the thirty-first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. In the thirty-second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. There are sixty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the forty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fiftieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-second O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-seventh O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the fifty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca6Ga6Si3(HO12)2 by Materials Project

Ca6Ga6Si3(HO12)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the second Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five GaO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.52 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 2.24–2.51 Å. In the fourth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.61 Å. In the fifth 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 2.24–2.42 Å. In the sixth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with three GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.62 Å. In the seventh Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with three GaO4 tetrahedra, corners with three SiO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.30–2.64 Å. In the eighth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.45 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. In the tenth Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with two CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.46 Å. In the eleventh Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with two SiO4 tetrahedra, corners with four GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.50 Å. In the twelfth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share a cornercorner with one SiO4 tetrahedra, corners with five GaO4 tetrahedra, and edges with three CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.51 Å. There are twelve inequivalent Ga sites. In the first Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.91 Å. In the second Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–68°. There are a spread of Ga–O bond distances ranging from 1.81–1.92 Å. In the third Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 60–70°. There is three shorter (1.84 Å) and one longer (1.90 Å) Ga–O bond length. In the fourth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–70°. There are a spread of Ga–O bond distances ranging from 1.83–1.88 Å. In the fifth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–73°. There are a spread of Ga–O bond distances ranging from 1.84–1.90 Å. In the sixth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–72°. There are a spread of Ga–O bond distances ranging from 1.82–1.91 Å. In the seventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Ga–O bond distances ranging from 1.82–1.91 Å. In the eighth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Ga–O bond distances ranging from 1.84–1.87 Å. In the ninth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Ga–O bond distances ranging from 1.84–1.89 Å. In the tenth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one GaO4 tetrahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–74°. There are a spread of Ga–O bond distances ranging from 1.82–1.89 Å. In the eleventh Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–67°. There are a spread of Ga–O bond distances ranging from 1.83–1.90 Å. In the twelfth Ga site, Ga is bonded to four O atoms to form GaO4 tetrahedra that share corners with four CaO6 octahedra, corners with two GaO4 tetrahedra, and corners with two SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–68°. There are a spread of Ga–O bond distances ranging from 1.83–1.89 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 four CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–62°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 63–70°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra, a cornercorner with one SiO4 tetrahedra, and corners with three GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–67°. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–61°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three CaO6 octahedra and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are four inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the second O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Ca, one Ga, and one Si atom. In the eighth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the tenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three Ca and one H atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the seventeenth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two Si atoms. In the eighteenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the nineteenth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Ga, and one Si atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one Ca and two Ga atoms. In the twenty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Ca atoms. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Ga, and one Si atom. In the t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(Mn2Si3)2 by Materials Project

Zr3Mn4Si6 crystallizes in the tetragonal P4_2/mbc space group. The structure is three-dimensional. there are three inequivalent Zr+2.67+ sites. In the first Zr+2.67+ site, Zr+2.67+ is bonded to seven Si+2.67- atoms to form a mixture of face, edge, and corner-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.72–2.86 Å. In the second Zr+2.67+ site, Zr+2.67+ is bonded to seven Si+2.67- atoms to form a mixture of face, edge, and corner-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.75–2.87 Å. In the third Zr+2.67+ site, Zr+2.67+ is bonded to seven Si+2.67- atoms to form a mixture of face, edge, and corner-sharing ZrSi7 pentagonal bipyramids. There are a spread of Zr–Si bond distances ranging from 2.62–2.85 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a 7-coordinate geometry to seven Si+2.67- atoms. There are a spread of Mn–Si bond distances ranging from 2.40–2.93 Å. In the second Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.67- atoms. There are a spread of Mn–Si bond distances ranging from 2.41–2.51 Å. In the third Mn2+ site, Mn2+ is bonded in a 6-coordinate geometry to six Si+2.67- atoms. There are a spread of Mn–Si bond distances ranging from 2.42–2.47 Å. There are six inequivalent Si+2.67- sites. In the first Si+2.67- site, Si+2.67- is bonded in a 6-coordinate geometry to one Zr+2.67+, four equivalent Mn2+, and one Si+2.67- atom. The Si–Si bond length is 2.37 Å. In the second Si+2.67- site, Si+2.67- is bonded in a 10-coordinate geometry to six Zr+2.67+, two equivalent Mn2+, and two equivalent Si+2.67- atoms. Both Si–Si bond lengths are 2.55 Å. In the third Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to five Zr+2.67+ and four Mn2+ atoms. In the fourth Si+2.67- site, Si+2.67- is bonded in a 9-coordinate geometry to four Zr+2.67+ and five Mn2+ atoms. In the fifth Si+2.67- site, Si+2.67- is bonded in a 5-coordinate geometry to one Zr+2.67+ and six Mn2+ atoms. In the sixth Si+2.67- site, Si+2.67- is bonded in a 12-coordinate geometry to four Zr+2.67+ and four equivalent Mn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAlSi by Materials Project

CaAlSi crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are five inequivalent Ca sites. In the first Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.41 Å) and three longer (3.43 Å) Ca–Al bond lengths. There are three shorter (3.16 Å) and three longer (3.17 Å) Ca–Si bond lengths. In the second Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.41 Å) and three longer (3.42 Å) Ca–Al bond lengths. There are three shorter (3.16 Å) and three longer (3.17 Å) Ca–Si bond lengths. In the third Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.15 Å) and three longer (3.25 Å) Ca–Al bond lengths. There are three shorter (3.24 Å) and three longer (3.39 Å) Ca–Si bond lengths. In the fourth Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.15 Å) and three longer (3.24 Å) Ca–Al bond lengths. There are three shorter (3.25 Å) and three longer (3.39 Å) Ca–Si bond lengths. In the fifth Ca site, Ca is bonded to six Al and six Si atoms to form a mixture of distorted edge and face-sharing CaAl6Si6 cuboctahedra. There are three shorter (3.09 Å) and three longer (3.10 Å) Ca–Al bond lengths. All Ca–Si bond lengths are 3.35 Å. There are five inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.46 Å. In the second Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.46 Å. In the third Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. In the fourth Al site, Al is bonded in a distorted trigonal planar geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.43 Å. In the fifth Al site, Al is bonded in a 3-coordinate geometry to six Ca and three equivalent Si atoms. All Al–Si bond lengths are 2.45 Å. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the second Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the third Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the fourth Si site, Si is bonded in a 3-coordinate geometry to six Ca and three equivalent Al atoms. In the fifth Si site, Si is bonded in a distorted trigonal planar geometry to six Ca and three equivalent Al atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Si2Te5 by Materials Project

Na4Si2Te5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are eight inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with two NaTe6 octahedra, corners with three SiSiTe3 tetrahedra, edges with nine NaTe6 octahedra, and edges with two SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Na–Te bond distances ranging from 3.11–3.61 Å. In the second Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with five NaTe6 octahedra, a cornercorner with one SiSiTe3 tetrahedra, edges with eight NaTe6 octahedra, and edges with three SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 7–16°. There are a spread of Na–Te bond distances ranging from 3.24–3.38 Å. In the third Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form distorted NaTe6 octahedra that share corners with five NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with six NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Na–Te bond distances ranging from 3.21–3.84 Å. In the fourth Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with five NaTe6 octahedra, corners with seven SiSiTe3 tetrahedra, and edges with nine NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Na–Te bond distances ranging from 3.19–3.63 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five Te+0.80- atoms. There are a spread of Na–Te bond distances ranging from 3.19–3.33 Å. In the sixth Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with two NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with eight NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Na–Te bond distances ranging from 3.23–3.55 Å. In the seventh Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with four NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with nine NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Na–Te bond distances ranging from 3.20–3.62 Å. In the eighth Na1+ site, Na1+ is bonded to six Te+0.80- atoms to form NaTe6 octahedra that share corners with three NaTe6 octahedra, corners with five SiSiTe3 tetrahedra, edges with eight NaTe6 octahedra, and an edgeedge with one SiSiTe3 tetrahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Na–Te bond distances ranging from 3.16–3.55 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with three TeNa5Si octahedra, corners with seven NaTe6 octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 17–85°. The Si–Si bond length is 2.36 Å. There are a spread of Si–Te bond distances ranging from 2.49–2.61 Å. In the second Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with two TeNa5Si octahedra, corners with nine NaTe6 octahedra, and edges with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 17–79°. The Si–Si bond length is 2.37 Å. There are two shorter (2.52 Å) and one longer (2.53 Å) Si–Te bond lengths. In the third Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with three TeNa5Si octahedra, corners with eight NaTe6 octahedra, corners with two SiSiTe3 tetrahedra, and edges with two NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 9–81°. There are one shorter (2.50 Å) and two longer (2.59 Å) Si–Te bond lengths. In the fourth Si site, Si is bonded to one Si and three Te+0.80- atoms to form SiSiTe3 tetrahedra that share corners with two TeNa5Si octahedra, corners with seven NaTe6 octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with three NaTe6 octahedra. The corner-sharing octahedra tilt angles range from 7–82°. There are a spread of Si–Te bond distances ranging from 2.50–2.62 Å. There are ten inequivalent Te+0.80- sites. In the first Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with seven TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–93°. In the second Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with five TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with ten TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 3–92°. In the third Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with seven TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 7–89°. In the fourth Te+0.80- site, Te+0.80- is bonded to four Na1+ and two Si atoms to form distorted TeNa4Si2 octahedra that share corners with seven TeNa5Si octahedra, corners with two SiSiTe3 tetrahedra, and edges with eight TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 5–95°. In the fifth Te+0.80- site, Te+0.80- is bonded in a 5-coordinate geometry to three Na1+ and two Si atoms. In the sixth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with five TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 3–82°. In the seventh Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with six TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 6–95°. In the eighth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with six TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–90°. In the ninth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form TeNa5Si octahedra that share corners with six TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with nine TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 5–88°. In the tenth Te+0.80- site, Te+0.80- is bonded to five Na1+ and one Si atom to form distorted TeNa5Si octahedra that share corners with seven TeNa5Si octahedra, a cornercorner with one SiSiTe3 tetrahedra, and edges with eight TeNa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg63Si32Bi by Materials Project

Mg63Si32Bi crystallizes in the cubic P-43m space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to four Si and one Bi atom. There are two shorter (2.72 Å) and two longer (2.83 Å) Mg–Si bond lengths. The Mg–Bi bond length is 3.25 Å. In the second Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.76 Å. In the third Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. There are two shorter (2.76 Å) and two longer (2.77 Å) Mg–Si bond lengths. In the fourth Mg site, Mg is bonded to four equivalent Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.77 Å. In the fifth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.76 Å. In the sixth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.75 Å. In the seventh Mg site, Mg is bonded to four equivalent Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.77 Å. In the eighth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.75 Å. In the ninth Mg site, Mg is bonded to four equivalent Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. All Mg–Si bond lengths are 2.77 Å. In the tenth Mg site, Mg is bonded to four Si atoms to form a mixture of corner and edge-sharing MgSi4 tetrahedra. There are three shorter (2.73 Å) and one longer (2.74 Å) Mg–Si bond lengths. There are four inequivalent Si sites. In the first Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the second Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the third Si site, Si is bonded in a body-centered cubic geometry to eight Mg atoms. In the fourth Si site, Si is bonded in a body-centered cubic geometry to seven Mg and one Bi atom. The Si–Bi bond length is 2.84 Å. Bi is bonded in a distorted q6 geometry to six equivalent Mg and four equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KNa2Tb(SiO3)8 by Materials Project

KNa2Tb(SiO3)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded to six O atoms to form distorted KO6 octahedra that share corners with eight SiO4 tetrahedra. There are a spread of K–O bond distances ranging from 3.01–3.16 Å. There are two inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 octahedra that share corners with four SiO4 tetrahedra and edges with two TbO6 octahedra. There are a spread of Na–O bond distances ranging from 2.37–2.68 Å. In the second 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 2.44–2.88 Å. There are two inequivalent Tb sites. In the first Tb site, Tb is bonded to six O atoms to form TbO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are two shorter (2.25 Å) and four longer (2.29 Å) Tb–O bond lengths. In the second Tb site, Tb is bonded to six O atoms to form TbO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent NaO6 octahedra. There are four shorter (2.30 Å) and two longer (2.32 Å) Tb–O bond lengths. 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 KO6 octahedra, a cornercorner with one NaO6 octahedra, a cornercorner with one TbO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–67°. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one TbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There is one shorter (1.61 Å) and three 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 KO6 octahedra, a cornercorner with one NaO6 octahedra, a cornercorner with one TbO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–70°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. 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 TbO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 24°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent KO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Si–O bond distances ranging from 1.61–1.63 Å. There are fifteen 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 distorted bent 150 degrees geometry to one K and two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to one Tb and one Si atom. In the fourth O site, O is bonded in a linear geometry to two Si atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Tb, 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 distorted bent 150 degrees geometry to one K and two Si atoms. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Tb, and one Si atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Na, one Tb, and one Si atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Na and two Si atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to two Na and one O atom. The O–O bond length is 1.31 Å. In the fourteenth O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.24 Å. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfVSi by Materials Project

HfVSi crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are seven inequivalent Hf sites. In the first Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five V, and seven Si atoms. There are a spread of Hf–Hf bond distances ranging from 3.11–3.15 Å. There are a spread of Hf–V bond distances ranging from 2.99–3.04 Å. There are a spread of Hf–Si bond distances ranging from 2.96–3.01 Å. In the second Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven V, and five Si atoms. There are two shorter (3.14 Å) and one longer (3.20 Å) Hf–Hf bond lengths. There are a spread of Hf–V bond distances ranging from 2.98–3.05 Å. There are a spread of Hf–Si bond distances ranging from 2.84–3.05 Å. In the third Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven V, and five Si atoms. There are one shorter (3.11 Å) and two longer (3.14 Å) Hf–Hf bond lengths. There are a spread of Hf–V bond distances ranging from 2.98–3.05 Å. There are a spread of Hf–Si bond distances ranging from 2.84–3.05 Å. In the fourth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five V, and seven Si atoms. Both Hf–Hf bond lengths are 3.14 Å. There are a spread of Hf–V bond distances ranging from 2.99–3.04 Å. There are a spread of Hf–Si bond distances ranging from 2.96–3.01 Å. In the fifth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, five V, and seven Si atoms. There are one shorter (3.11 Å) and one longer (3.15 Å) Hf–Hf bond lengths. There are a spread of Hf–V bond distances ranging from 2.99–3.04 Å. There are a spread of Hf–Si bond distances ranging from 2.96–3.01 Å. In the sixth Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven V, and five Si atoms. The Hf–Hf bond length is 3.20 Å. There are a spread of Hf–V bond distances ranging from 2.98–3.05 Å. There are a spread of Hf–Si bond distances ranging from 2.84–3.05 Å. In the seventh Hf site, Hf is bonded in a 12-coordinate geometry to four Hf, seven V, and five Si atoms. There are a spread of Hf–V bond distances ranging from 2.98–3.05 Å. There are a spread of Hf–Si bond distances ranging from 2.84–3.05 Å. There are three inequivalent V sites. In the first V site, V is bonded to six Hf and six Si atoms to form distorted VHf6Si6 cuboctahedra that share corners with four equivalent SiHf6V4Si2 cuboctahedra, corners with fourteen VHf6Si6 cuboctahedra, edges with six VHf6Si6 cuboctahedra, faces with four equivalent VHf6V4Si2 cuboctahedra, and faces with fourteen SiHf6V4Si2 cuboctahedra. There are a spread of V–Si bond distances ranging from 2.49–2.57 Å. In the second V site, V is bonded to six Hf, four V, and two equivalent Si atoms to form distorted VHf6V4Si2 cuboctahedra that share corners with eight VHf6Si6 cuboctahedra, corners with ten SiHf6V4Si2 cuboctahedra, edges with two equivalent VHf6V4Si2 cuboctahedra, edges with four equivalent SiHf6V2Si4 cuboctahedra, faces with eight SiHf6V4Si2 cuboctahedra, and faces with ten VHf6Si6 cuboctahedra. There are a spread of V–V bond distances ranging from 2.41–2.74 Å. Both V–Si bond lengths are 2.55 Å. In the third V site, V is bonded to six Hf, four equivalent V, and two equivalent Si atoms to form distorted VHf6V4Si2 cuboctahedra that share corners with six VHf6Si6 cuboctahedra, corners with twelve SiHf6V4Si2 cuboctahedra, edges with six VHf6Si6 cuboctahedra, faces with eight equivalent VHf6V4Si2 cuboctahedra, and faces with ten SiHf6V4Si2 cuboctahedra. Both V–Si bond lengths are 2.56 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to six Hf, four V, and two equivalent Si atoms to form distorted SiHf6V4Si2 cuboctahedra that share corners with four equivalent SiHf6V2Si4 cuboctahedra, corners with eight VHf6Si6 cuboctahedra, edges with six equivalent SiHf6V4Si2 cuboctahedra, faces with eight SiHf6V4Si2 cuboctahedra, and faces with twelve VHf6Si6 cuboctahedra. Both Si–Si bond lengths are 2.71 Å. In the second Si site, Si is bonded to six Hf, two equivalent V, and four Si atoms to form distorted SiHf6V2Si4 cuboctahedra that share corners with eight SiHf6V4Si2 cuboctahedra, corners with ten VHf6V4Si2 cuboctahedra, edges with two equivalent SiHf6V2Si4 cuboctahedra, edges with four equivalent VHf6V4Si2 cuboctahedra, faces with eight VHf6Si6 cuboctahedra, and faces with ten SiHf6V4Si2 cuboctahedra. There are one shorter (2.48 Å) and one longer (2.71 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Si34 by Materials Project

(Na)2NaSi34 is Matlockite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional and consists of six sodium molecules and one NaSi34 framework. In the NaSi34 framework, Na is bonded in a 8-coordinate geometry to twenty Si atoms. There are a spread of Na–Si bond distances ranging from 3.21–3.38 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are one shorter (2.36 Å) and three longer (2.37 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 5-coordinate geometry to one Na and four Si atoms. All Si–Si bond lengths are 2.37 Å. In the third Si site, Si is bonded in a distorted pentagonal planar geometry to one Na and four Si atoms. In the fourth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. There are two shorter (2.36 Å) and one longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 4-coordinate geometry to one Na and four Si atoms. There are one shorter (2.37 Å) and one longer (2.41 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded to four Si atoms to form corner-sharing SiSi4 tetrahedra. Both Si–Si bond lengths are 2.36 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si2 by Materials Project

Mg3Si2 crystallizes in the triclinic P-1 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 five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.05 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.19 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 2.72–2.97 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–2.89 Å. In the fifth 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 2.76–3.09 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–2.90 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.46 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.42 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.49 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to six Mg and one Si atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Co2Si8H72C24N4O by Materials Project

Na2Co2Si8C24N4H72O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one Na2Co2Si8C24N4H72O cluster. Na is bonded in a distorted T-shaped geometry to two N and one O atom. There are one shorter (2.66 Å) and one longer (2.70 Å) Na–N bond lengths. The Na–O bond length is 2.29 Å. Co is bonded in a distorted trigonal planar geometry to two N and one O atom. Both Co–N bond lengths are 2.03 Å. The Co–O bond length is 1.93 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.75 Å. In the second Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There are a spread of Si–C bond distances ranging from 1.88–1.90 Å. The Si–N bond length is 1.74 Å. In the third Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.75 Å. In the fourth Si site, Si is bonded to three C and one N atom to form corner-sharing SiC3N tetrahedra. There is one shorter (1.88 Å) and two longer (1.89 Å) Si–C bond length. The Si–N bond length is 1.75 Å. There are twelve 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. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. 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. In the ninth C site, C is bonded to one Si and three H atoms to form distorted corner-sharing CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the tenth C site, C is bonded to one Si and three H atoms to form corner-sharing CSiH3 tetrahedra. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the eleventh 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 twelfth 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 4-coordinate geometry to one Na, one Co, and two Si atoms. In the second N site, N is bonded in a 4-coordinate geometry to one Na, one Co, and two Si atoms. There are thirty-five 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. In the twenty-eighth H site, H is bonded in a single-bond geometry to one C atom. In the twenty-ninth H site, H is bonded in a single-bond geometry to one C atom. In the thirtieth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-first H site, H is bonded in a single-bond geometry to one C atom. In the thirty-second H site, H is bonded in a single-bond geometry to one C atom. In the thirty-third H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fourth H site, H is bonded in a single-bond geometry to one C atom. In the thirty-fifth H site, H is bonded in a single-bond geometry to one C atom. O is bonded in a square co-planar geometry to two equivalent Na and two equivalent Co atoms.

36 MATERIALS SCIENCE↗