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DOE OSTI2020

Materials Data on Ca11Si9As16 by Materials Project

Ca11Si9As16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Ca–As bond distances ranging from 2.98–3.06 Å. In the second Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ca–As bond distances ranging from 2.97–3.10 Å. In the third Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Ca–As bond distances ranging from 2.98–3.09 Å. In the fourth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Ca–As bond distances ranging from 2.96–3.16 Å. In the fifth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ca–As bond distances ranging from 2.98–3.12 Å. In the sixth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ca–As bond distances ranging from 2.97–3.16 Å. In the seventh Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Ca–As bond distances ranging from 2.97–3.17 Å. In the eighth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Ca–As bond distances ranging from 2.99–3.17 Å. In the ninth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Ca–As bond distances ranging from 2.94–3.12 Å. In the tenth Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Ca–As bond distances ranging from 2.96–3.11 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six As+2.62- atoms to form a mixture of corner and edge-sharing CaAs6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Ca–As bond distances ranging from 2.96–3.13 Å. There are nine inequivalent Si+2.22+ sites. In the first Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.35–2.42 Å. In the second Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.39–2.47 Å. In the third Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.36–2.43 Å. In the fourth Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.35–2.42 Å. In the fifth Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are one shorter (2.39 Å) and two longer (2.40 Å) Si–As bond lengths. In the sixth Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.39–2.41 Å. In the seventh Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.39–2.41 Å. In the eighth Si+2.22+ site, Si+2.22+ is bonded in a trigonal non-coplanar geometry to three As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.39–2.44 Å. In the ninth Si+2.22+ site, Si+2.22+ is bonded in a 2-coordinate geometry to five As+2.62- atoms. There are a spread of Si–As bond distances ranging from 2.70–3.04 Å. There are sixteen inequivalent As+2.62- sites. In the first As+2.62- site, As+2.62- is bonded in a 6-coordinate geometry to three Ca2+ and three Si+2.22+ atoms. In the second As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form AsCa4Si2 octahedra that share corners with eight AsCa4Si2 octahedra and edges with eight AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 5–93°. In the third As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form a mixture of corner and edge-sharing AsCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 5–93°. In the fourth As+2.62- site, As+2.62- is bonded to three Ca2+ and three Si+2.22+ atoms to form distorted AsCa3Si3 octahedra that share corners with four AsCa5Si octahedra, edges with five AsCa4Si2 octahedra, and edges with two equivalent AsCa3Si2 square pyramids. The corner-sharing octahedra tilt angles range from 3–83°. In the fifth As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form AsCa4Si2 octahedra that share corners with four AsCa4Si2 octahedra, corners with two equivalent AsCa3Si2 square pyramids, and edges with nine AsCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. In the sixth As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form a mixture of corner and edge-sharing AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the seventh As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form AsCa5Si octahedra that share corners with five AsCa5Si octahedra, corners with two equivalent AsCa3Si2 square pyramids, and edges with ten AsCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 3–87°. In the eighth As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form AsCa5Si octahedra that share corners with five AsCa5Si octahedra, a cornercorner with one AsCa3Si2 square pyramid, and edges with seven AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 3–83°. In the ninth As+2.62- site, As+2.62- is bonded to three Ca2+ and two Si+2.22+ atoms to form distorted AsCa3Si2 square pyramids that share corners with eight AsCa4Si2 octahedra and edges with three AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–96°. In the tenth As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form a mixture of corner and edge-sharing AsCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 5–92°. In the eleventh As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form AsCa4Si2 octahedra that share corners with eight AsCa5Si octahedra and edges with eight AsCa4Si2 octahedra. The corner-sharing octahedra tilt angles range from 3–92°. In the twelfth As+2.62- site, As+2.62- is bonded in a 5-coordinate geometry to three Ca2+ and three Si+2.22+ atoms. In the thirteenth As+2.62- site, As+2.62- is bonded to four Ca2+ and two Si+2.22+ atoms to form AsCa4Si2 octahedra that share corners with four AsCa4Si2 octahedra, corners with two equivalent AsCa3Si2 square pyramids, and edges with nine AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 5–7°. In the fourteenth As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form AsCa5Si octahedra that share corners with five AsCa4Si2 octahedra and edges with nine AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 4–92°. In the fifteenth As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form AsCa5Si octahedra that share corners with seven AsCa4Si2 octahedra, edges with nine AsCa4Si2 octahedra, and an edgeedge with one AsCa3Si2 square pyramid. The corner-sharing octahedra tilt angles range from 3–92°. In the sixteenth As+2.62- site, As+2.62- is bonded to five Ca2+ and one Si+2.22+ atom to form AsCa5Si octahedra that share corners with five AsCa4Si2 octahedra, a cornercorner with one AsCa3Si2 square pyramid, and edges with seven AsCa5Si octahedra. The corner-sharing octahedra tilt angles range from 3–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2Bi8Pb3Se3S13 by Materials Project

Cu2Pb3Bi8Se3S13 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiSe2S4 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 72°. There are a spread of Cu–S bond distances ranging from 2.29–2.43 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent BiSe2S4 octahedra, corners with two equivalent CuS4 tetrahedra, and an edgeedge with one CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 71°. There are a spread of Cu–S bond distances ranging from 2.29–2.43 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to two equivalent Se2- and four S2- atoms to form PbSe2S4 octahedra that share corners with two BiS6 octahedra, edges with two equivalent PbSe2S4 octahedra, and edges with four BiSeS5 octahedra. The corner-sharing octahedra tilt angles range from 66–70°. Both Pb–Se bond lengths are 3.04 Å. There are a spread of Pb–S bond distances ranging from 2.95–3.02 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.86–3.62 Å. In the third Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to two equivalent Se2- and six S2- atoms. Both Pb–Se bond lengths are 3.06 Å. There are a spread of Pb–S bond distances ranging from 2.85–3.64 Å. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to two equivalent Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with two equivalent BiSe2S4 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiSe2S4 octahedra. The corner-sharing octahedral tilt angles are 9°. Both Bi–Se bond lengths are 2.84 Å. There are a spread of Bi–S bond distances ranging from 2.62–3.37 Å. In the second Bi3+ site, Bi3+ is bonded to two equivalent Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with two equivalent BiSeS5 octahedra, corners with two equivalent CuS4 tetrahedra, and edges with seven BiSe2S4 octahedra. The corner-sharing octahedral tilt angles are 8°. Both Bi–Se bond lengths are 2.85 Å. There are a spread of Bi–S bond distances ranging from 2.62–3.40 Å. In the third Bi3+ site, Bi3+ is bonded to one Se2- and five S2- atoms to form BiSeS5 octahedra that share corners with four BiS6 octahedra, edges with two equivalent PbSe2S4 octahedra, and edges with five BiSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 8–56°. The Bi–Se bond length is 3.02 Å. There are a spread of Bi–S bond distances ranging from 2.73–3.03 Å. In the fourth Bi3+ site, Bi3+ is bonded to two Se2- and four S2- atoms to form BiSe2S4 octahedra that share corners with four BiS6 octahedra, edges with two equivalent PbSe2S4 octahedra, and edges with five BiSe2S4 octahedra. The corner-sharing octahedra tilt angles range from 9–55°. There are one shorter (2.90 Å) and one longer (3.03 Å) Bi–Se bond lengths. There are two shorter (2.72 Å) and two longer (3.04 Å) Bi–S bond lengths. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbSe2S4 octahedra, corners with two equivalent BiSe2S4 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 55–70°. There are a spread of Bi–S bond distances ranging from 2.69–3.04 Å. In the sixth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one PbSe2S4 octahedra, corners with two equivalent BiSeS5 octahedra, and edges with four BiS6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Bi–S bond distances ranging from 2.69–3.07 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to two equivalent Se2- and five S2- atoms. Both Bi–Se bond lengths are 3.59 Å. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to two equivalent Se2- and five S2- atoms. Both Bi–Se bond lengths are 3.57 Å. There are a spread of Bi–S bond distances ranging from 2.64–3.16 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SeBiPb4 square pyramids that share corners with two equivalent SBiPb4 square pyramids, corners with two equivalent SBi3Pb trigonal pyramids, edges with two equivalent SBi5Pb octahedra, an edgeedge with one SBiPb4 square pyramid, edges with two equivalent SeBiPb4 square pyramids, and edges with two equivalent SBi3Pb trigonal pyramids. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to five Bi3+ atoms. There are thirteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to two Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the fifth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb trigonal pyramids, edges with four SBi5Pb octahedra, edges with two equivalent SBiPb4 square pyramids, and an edgeedge with one SBi3Pb trigonal pyramid. In the sixth S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with two equivalent SBi3Pb trigonal pyramids, edges with four SBi5Pb octahedra, edges with two equivalent SeBiPb4 square pyramids, and an edgeedge with one SBi3Pb trigonal pyramid. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Pb2+ and three Bi3+ atoms. In the ninth S2- site, S2- is bonded to one Pb2+ and three Bi3+ atoms to form distorted SBi3Pb trigonal pyramids that share corners with two equivalent SBi5Pb octahedra, corners with two equivalent SeBiPb4 square pyramids, corners with three SBi5 square pyramids, corners with three SBi3Pb trigonal pyramids, an edgeedge with one SBi5Pb octahedra, and edges with two equivalent SBiPb4 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the tenth S2- site, S2- is bonded to one Pb2+ and three Bi3+ atoms to form distorted SBi3Pb trigonal pyramids that share corners with two equivalent SBi5Pb octahedra, corners with five SBi5 square pyramids, corners with three SBi3Pb trigonal pyramids, an edgeedge with one SBi5Pb octahedra, and edges with two equivalent SeBiPb4 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the eleventh S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi3Pb trigonal pyramids and edges with four SBi5 square pyramids. In the twelfth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with three SBi3Pb trigonal pyramids and edges with four SBi5 square pyramids. In the thirteenth S2- site, S2- is bonded to four Pb2+ and one Bi3+ atom to form distorted SBiPb4 square pyramids that share corners with two equivalent SeBiPb4 square pyramids, corners with two equivalent SBi3Pb trigonal pyramids, edges with two equivalent SBi5Pb octahedra, an edgeedge with one SeBiPb4 square pyramid, edges with two equivalent SBiPb4 square pyramids, and edges with two equivalent SBi3Pb trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg4Si3 by Materials Project

Mg4Si3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen 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 2.65–2.96 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.89 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–2.95 Å. In the fourth Mg site, Mg is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.25 Å. In the fifth Mg site, Mg is bonded in a 4-coordinate geometry to four Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.95 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 2.70–3.05 Å. In the seventh Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.30 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 2.72–2.89 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 2.69–2.83 Å. In the tenth 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 2.72–2.98 Å. In the eleventh Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–2.87 Å. In the twelfth Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–2.85 Å. In the thirteenth 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 2.76–2.88 Å. In the fourteenth 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 2.75–2.90 Å. In the fifteenth Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.16 Å. In the sixteenth 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 2.84–3.16 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.44 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. The Si–Si bond length is 2.38 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.52 Å) and one longer (2.55 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.46 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to eight Mg and one Si atom. The Si–Si bond length is 2.58 Å. In the sixth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the seventh Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.39 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the ninth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the tenth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom. In the eleventh Si site, Si is bonded in a 10-coordinate geometry to eight Mg and two Si atoms. In the twelfth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2CO3 by Materials Project

Na2CO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are twelve inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.35–2.44 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.36–2.41 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.45 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.46 Å. In the fifth Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.33–2.46 Å. In the sixth Na1+ site, Na1+ is bonded to six O2- atoms to form face-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.31–2.46 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.07 Å. In the eighth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.01 Å. In the ninth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.40–2.96 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.63 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–3.04 Å. In the twelfth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the sixth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KRbMg14O15 by Materials Project

RbKMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.47 Å) and two longer (2.52 Å) Rb–O bond lengths. K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.34–2.65 Å. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four MgO5 trigonal bipyramids and edges with two equivalent MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 1.95–2.14 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, edges with six MgO6 octahedra, and edges with four MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 2.01–2.13 Å. In the third Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.15–2.61 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with four equivalent MgO6 octahedra, edges with four MgO6 octahedra, and edges with three MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–26°. There are a spread of Mg–O bond distances ranging from 2.08–2.67 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 trigonal bipyramid, and edges with four MgO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mg–O bond distances ranging from 1.97–2.44 Å. In the sixth Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.94 Å) and two longer (2.02 Å) Mg–O bond length. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–21°. There are a spread of Mg–O bond distances ranging from 2.10–2.13 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with six MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 7°. There are a spread of Mg–O bond distances ranging from 1.99–2.27 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.92–2.40 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with five MgO5 trigonal bipyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.05–2.21 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 square pyramids that share a cornercorner with one OKMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OK2Mg3 trigonal bipyramids, and edges with four OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one K1+ and five Mg2+ atoms to form OKMg5 octahedra that share corners with two equivalent OKMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four OMg5 trigonal bipyramids, and edges with four OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with four OKMg5 octahedra, corners with two equivalent OMg5 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 12–71°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to six Mg2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to six Mg2+ atoms. In the sixth O2- site, O2- is bonded to two equivalent K1+ and three Mg2+ atoms to form distorted OK2Mg3 trigonal bipyramids that share corners with five OKMg5 octahedra, corners with two equivalent OMg5 square pyramids, and corners with two equivalent OK2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–66°. In the seventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with two equivalent OK2Mg3 trigonal bipyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 10°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, a cornercorner with one OK2Mg3 trigonal bipyramid, edges with six OKMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Mg2+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one K1+ and four Mg2+ atoms. In the eleventh O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with four equivalent ORbMg5 octahedra, a cornercorner with one OMg5 trigonal bipyramid, edges with three OKMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–45°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbNaMg30O31 by Materials Project

RbNaMg30O31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded to six O2- atoms to form RbO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Rb–O bond distances ranging from 2.38–2.46 Å. Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Na–O bond distances ranging from 2.22–2.32 Å. There are sixteen inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent RbO6 octahedra, corners with two equivalent NaO6 octahedra, corners with three MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 8–18°. There are a spread of Mg–O bond distances ranging from 1.92–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent NaO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 1.94–2.26 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.02–2.25 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 1.97–2.12 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.09–2.16 Å. In the sixth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent RbO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 1.89–2.26 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, an edgeedge with one NaO6 octahedra, edges with seven MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and edges with two MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, edges with two MgO5 square pyramids, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Mg–O bond distances ranging from 2.13–2.19 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with two MgO5 square pyramids, corners with three MgO5 trigonal bipyramids, an edgeedge with one NaO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 9–12°. There are a spread of Mg–O bond distances ranging from 1.98–2.16 Å. In the tenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one RbO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mg–O bond distances ranging from 2.10–2.26 Å. In the eleventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one NaO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Mg–O bond distances ranging from 2.14–2.26 Å. In the twelfth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one RbO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Mg–O bond distances ranging from 2.13–2.24 Å. In the thirteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, an edgeedge with one NaO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.13–2.20 Å. In the fourteenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with four MgO6 octahedra, corners with three MgO5 square pyramids, corners with two MgO5 trigonal bipyramids, an edgeedge with one RbO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 7–20°. There are a spread of Mg–O bond distances ranging from 1.99–2.17 Å. In the fifteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Mg–O bond distances ranging from 2.15–2.21 Å. In the sixteenth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, an edgeedge with one RbO6 octahedra, edges with nine MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.14–2.44 Å. There are seventeen inequivalent O2- sites. In the first O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the second O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of distorted edge and corner-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the sixth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the seventh O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the tenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ORbMg5 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. In the eleventh O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the twelfth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. In the thirteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six ORbMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fourteenth O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with six ORbMg5 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifteenth O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form a mixture of distorted edge and corner-sharing ORbMg5 octahedra. The corner-sharing octahedra tilt angles range from 5–23°. In the sixteenth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventeenth O2- site, O2- is bonded to six Mg2+ atoms to form a mixture of edge and corner-sharing OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–21°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na26(Ge3Au8)5 by Materials Project

Na26(Au8Ge3)5 is alpha-derived structured and crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are eleven inequivalent Na sites. In the first Na site, Na is bonded in a 12-coordinate geometry to three Na, nine Au, and three Ge atoms. There are a spread of Na–Na bond distances ranging from 3.06–3.56 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.36 Å. There are a spread of Na–Ge bond distances ranging from 3.27–3.35 Å. In the second Na site, Na is bonded in a 12-coordinate geometry to two Na, nine Au, and three Ge atoms. The Na–Na bond length is 3.46 Å. There are a spread of Na–Au bond distances ranging from 3.09–3.38 Å. There are a spread of Na–Ge bond distances ranging from 3.27–3.38 Å. In the third Na site, Na is bonded in a 10-coordinate geometry to two equivalent Na, ten Au, and three Ge atoms. Both Na–Na bond lengths are 3.06 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.21 Å. There are a spread of Na–Ge bond distances ranging from 3.19–3.27 Å. In the fourth Na site, Na is bonded in a 4-coordinate geometry to nine Au and four Ge atoms. There are a spread of Na–Au bond distances ranging from 3.08–3.27 Å. There are two shorter (3.11 Å) and two longer (3.27 Å) Na–Ge bond lengths. In the fifth Na site, Na is bonded in a 11-coordinate geometry to two equivalent Na, eight Au, and five Ge atoms. Both Na–Na bond lengths are 3.16 Å. There are four shorter (3.10 Å) and four longer (3.17 Å) Na–Au bond lengths. There are a spread of Na–Ge bond distances ranging from 3.10–3.18 Å. In the sixth Na site, Na is bonded in a 11-coordinate geometry to two Na, ten Au, and three Ge atoms. Both Na–Na bond lengths are 3.00 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.33 Å. There are one shorter (3.18 Å) and two longer (3.41 Å) Na–Ge bond lengths. In the seventh Na site, Na is bonded in a 5-coordinate geometry to four Na, nine Au, and three Ge atoms. The Na–Na bond length is 3.31 Å. There are a spread of Na–Au bond distances ranging from 3.13–3.53 Å. There are one shorter (3.26 Å) and two longer (3.35 Å) Na–Ge bond lengths. In the eighth Na site, Na is bonded in a 5-coordinate geometry to one Na, nine Au, and two equivalent Ge atoms. There are a spread of Na–Au bond distances ranging from 3.13–3.50 Å. Both Na–Ge bond lengths are 3.41 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to four Na, eight Au, and four Ge atoms. The Na–Na bond length is 3.49 Å. There are a spread of Na–Au bond distances ranging from 3.10–3.49 Å. There are a spread of Na–Ge bond distances ranging from 3.25–3.58 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to one Na, seven Au, and three Ge atoms. There are a spread of Na–Au bond distances ranging from 3.08–3.28 Å. There are one shorter (3.27 Å) and two longer (3.37 Å) Na–Ge bond lengths. In the eleventh Na site, Na is bonded in a 7-coordinate geometry to seven Au and three Ge atoms. There are a spread of Na–Au bond distances ranging from 3.09–3.25 Å. There are one shorter (3.36 Å) and two longer (3.37 Å) Na–Ge bond lengths. There are fourteen inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.87 Å. The Au–Ge bond length is 2.55 Å. In the second Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.88 Å. The Au–Ge bond length is 2.56 Å. In the third Au site, Au is bonded in a 1-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.88 Å. The Au–Ge bond length is 2.53 Å. In the fourth Au site, Au is bonded in a 12-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.90 Å. The Au–Ge bond length is 2.55 Å. In the fifth Au site, Au is bonded in a 1-coordinate geometry to five Na, one Au, and one Ge atom. The Au–Au bond length is 2.92 Å. The Au–Ge bond length is 2.55 Å. In the sixth Au site, Au is bonded to twelve Au atoms to form AuAu12 cuboctahedra that share corners with two equivalent GeNa6Au6 cuboctahedra. In the seventh Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. There are one shorter (2.82 Å) and two longer (2.89 Å) Au–Au bond lengths. There are a spread of Au–Ge bond distances ranging from 2.61–2.96 Å. In the eighth Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. There are a spread of Au–Au bond distances ranging from 2.82–3.09 Å. There are one shorter (2.59 Å) and one longer (2.82 Å) Au–Ge bond lengths. In the ninth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. There are one shorter (2.90 Å) and one longer (2.91 Å) Au–Au bond lengths. There are a spread of Au–Ge bond distances ranging from 2.59–2.90 Å. In the tenth Au site, Au is bonded in a 12-coordinate geometry to six Na, three Au, and three Ge atoms. There are one shorter (2.91 Å) and one longer (2.95 Å) Au–Au bond lengths. There are a spread of Au–Ge bond distances ranging from 2.60–2.88 Å. In the eleventh Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. There are one shorter (2.90 Å) and one longer (3.02 Å) Au–Au bond lengths. There are one shorter (2.55 Å) and one longer (2.68 Å) Au–Ge bond lengths. In the twelfth Au site, Au is bonded in a 12-coordinate geometry to six Na, four Au, and two Ge atoms. The Au–Au bond length is 3.08 Å. There are one shorter (2.56 Å) and one longer (2.64 Å) Au–Ge bond lengths. In the thirteenth Au site, Au is bonded in a 3-coordinate geometry to seven Na, five Au, and two Ge atoms. The Au–Au bond length is 2.75 Å. There are one shorter (3.16 Å) and one longer (3.21 Å) Au–Ge bond lengths. In the fourteenth Au site, Au is bonded in a 1-coordinate geometry to seven Na, four equivalent Au, and one Ge atom. The Au–Ge bond length is 2.49 Å. There are seven inequivalent Ge sites. In the first Ge site, Ge is bonded in a 11-coordinate geometry to six Na and five Au atoms. In the second Ge site, Ge is bonded in a 12-coordinate geometry to five Na and five Au atoms. In the third Ge site, Ge is bonded in a 11-coordinate geometry to six Na and five Au atoms. In the fourth Ge site, Ge is bonded in a 12-coordinate geometry to six Na and six Au atoms. In the fifth Ge site, Ge is bonded to six Na and six Au atoms to form distorted GeNa6Au6 cuboctahedra that share a cornercorner with one AuAu12 cuboctahedra and an edgeedge with one GeNa6Au6 cuboctahedra. In the sixth Ge site, Ge is bonded in a 1-coordinate geometry to seven Na and five Au atoms. In the seventh Ge site, Ge is bonded in a 12-coordinate geometry to three Na, four Au, and one Ge atom. The Ge–Ge bond length is 2.70 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Fe7P6(O8F)3 by Materials Project

Na7Fe7(PO4)6F3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are seven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.03 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.02 Å. In the third Na1+ site, Na1+ is bonded in a 4-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.03 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three O2- and three F1- atoms. There are one shorter (2.47 Å) and two longer (2.48 Å) Na–O bond lengths. All Na–F bond lengths are 2.40 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.73 Å. There are one shorter (2.25 Å) and one longer (2.57 Å) Na–F bond lengths. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.72 Å. There are one shorter (2.25 Å) and one longer (2.57 Å) Na–F bond lengths. In the seventh Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- and two F1- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.73 Å. There are one shorter (2.25 Å) and one longer (2.57 Å) Na–F bond lengths. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. The Fe–F bond length is 2.21 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. The Fe–F bond length is 2.21 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.33 Å. The Fe–F bond length is 2.20 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. The Fe–F bond length is 2.15 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.33 Å. The Fe–F bond length is 2.15 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- and one F1- atom to form FeO5F octahedra that share corners with five PO4 tetrahedra and edges with two equivalent FeO5F octahedra. There are a spread of Fe–O bond distances ranging from 2.05–2.34 Å. The Fe–F bond length is 2.15 Å. In the seventh Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.31 Å) and two longer (2.32 Å) Fe–O bond lengths. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO5F octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO5F octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six FeO5F octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Fe2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Fe2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Fe2+, and one P5+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to four Mg and nine Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.86–3.30 Å. There are a spread of Mg–Si bond distances ranging from 2.68–3.24 Å. In the second Mg site, Mg is bonded in a 1-coordinate geometry to five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.91–3.23 Å. There are a spread of Mg–Si bond distances ranging from 2.75–3.25 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two Mg and six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.06 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to two equivalent Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–2.89 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.83–3.20 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to two Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–3.01 Å. In the seventh Mg site, Mg is bonded in a 9-coordinate geometry to one Mg and nine Si atoms. The Mg–Mg bond length is 3.17 Å. There are a spread of Mg–Si bond distances ranging from 2.73–3.12 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to three Mg and eleven Si atoms. There are one shorter (3.21 Å) and one longer (3.32 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.72–3.20 Å. In the ninth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.76–3.16 Å. In the tenth Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.20 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.81 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.85 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.51–2.75 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.63 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to three Mg and seven Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.98 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.42 Å) and one longer (2.43 Å) Si–Si bond lengths. In the seventh Si site, Si is bonded in a 3-coordinate geometry to three Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.50–2.95 Å. In the eighth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.53–2.64 Å. In the ninth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. The Si–Si bond length is 2.68 Å. In the tenth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.64 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.61 Å) and one longer (2.81 Å) Si–Si bond lengths. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.44 Å) and one longer (2.51 Å) Si–Si bond lengths. In the thirteenth Si site, Si is bonded in a 8-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.73 Å. In the fourteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the fifteenth Si site, Si is bonded in a 2-coordinate geometry to three Mg and three Si atoms. In the sixteenth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. In the seventeenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. The Si–Si bond length is 2.67 Å. In the eighteenth Si site, Si is bonded in a 5-coordinate geometry to six Mg and five Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr4(MoO2)9 by Materials Project

Mo(Pr10Mo22O45)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of two molybdenum molecules and one Pr10Mo22O45 framework. In the Pr10Mo22O45 framework, there are fourteen inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.79 Å. In the second Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.88 Å. In the third Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.49 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.27–2.51 Å. In the fifth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–3.01 Å. In the sixth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–3.07 Å. In the seventh Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.40–3.04 Å. In the eighth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–3.01 Å. In the ninth Pr3+ site, Pr3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pr–O bond distances ranging from 2.38–2.73 Å. In the tenth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.37–2.96 Å. In the eleventh Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.95 Å. In the twelfth Pr3+ site, Pr3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–3.00 Å. In the thirteenth Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.30–2.88 Å. In the fourteenth Pr3+ site, Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.34–2.91 Å. There are twenty-seven inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Mo–O bond distances ranging from 2.13–2.20 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form corner-sharing MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Mo–O bond distances ranging from 2.13–2.20 Å. In the third Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two equivalent MoO6 octahedra and corners with two equivalent MoO5 square pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–O bond distances ranging from 2.08–2.18 Å. In the fourth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO6 octahedra and corners with two MoO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–55°. There are a spread of Mo–O bond distances ranging from 2.10–2.18 Å. In the fifth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.05–2.15 Å. In the sixth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.13 Å. In the seventh Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.15 Å) and two longer (2.16 Å) Mo–O bond lengths. In the eighth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.17 Å. In the ninth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three MoO5 square pyramids, an edgeedge with one MoO6 octahedra, and an edgeedge with one MoO5 square pyramid. There are a spread of Mo–O bond distances ranging from 2.13–2.17 Å. In the tenth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three MoO5 square pyramids, an edgeedge with one MoO6 octahedra, and an edgeedge with one MoO5 square pyramid. There are a spread of Mo–O bond distances ranging from 2.09–2.19 Å. In the eleventh Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with three MoO5 square pyramids, an edgeedge with one MoO6 octahedra, and an edgeedge with one MoO5 square pyramid. There are a spread of Mo–O bond distances ranging from 2.11–2.21 Å. In the twelfth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two MoO5 square pyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.03–2.17 Å. In the thirteenth Mo+2.67+ site, Mo+2.67+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with two equivalent MoO5 square pyramids and an edgeedge with one MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.05–2.16 Å. In the fourteenth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.11–2.15 Å. In the fifteenth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.14 Å. In the sixteenth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.10–2.15 Å. In the seventeenth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO5 square pyramid and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.10–2.26 Å. In the eighteenth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO5 square pyramid and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.24 Å. In the nineteenth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO5 square pyramid and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.06–2.24 Å. In the twentieth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MoO5 square pyramids, edges with two MoO6 octahedra, and edges with three MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.05–2.17 Å. In the twenty-first Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO5 square pyramids, edges with two equivalent MoO6 octahedra, and edges with three MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.10–2.17 Å. In the twenty-second Mo+2.67+ site, Mo+2.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.15 Å) Mo–O bond lengths. In the twenty-third Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two MoO5 square pyramids and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.09–2.15 Å. In the twenty-fourth Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO5 square pyramids and edges with four MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.12–2.17 Å. In the twenty-fifth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.06–2.21 Å. In the twenty-sixth Mo+2.67+ site, Mo+2.67+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 2.05–2.21 Å. In the twenty-seventh Mo+2.67+ site, Mo+2.67+ is bonded to six O2- atoms to form edge-sharing MoO6 octahedra. There are a spread of Mo–O bond distances ranging from 2.14–2.18 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Pr3+ and three Mo+2.67+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the eighth O2- site, O2- is bonded to one Pr3+ and three Mo+2.67+ atoms to form distorted corner-sharing OPrMo3 tetrahedra. In the ninth O2- site, O2- is bonded to one Pr3+ and three Mo+2.67+ atoms to form distorted OPrMo3 tetrahedra that share corners with three OPr4 tetrahedra and edges with two equivalent OPr2Mo2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the eleventh O2- site, O2- is bonded to two Pr3+ and two Mo+2.67+ atoms to form distorted OPr2Mo2 tetrahedra that share corners with two equivalent OPr4 tetrahedra, corners with two OPrMo3 trigonal pyramids, and an edgeedge with one OPr2Mo2 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the thirteenth O2- site, O2- is bonded to four Pr3+ atoms to form corner-sharing OPr4 tetrahedra. In the fourteenth O2- site, O2- is bonded to four Pr3+ atoms to form OPr4 tetrahedra that share corners with four OPrMo3 tetrahedra and corners with two equivalent OPr2Mo2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to three Pr3+ atoms. In the sixteenth O2- site, O2- is bonded to four Pr3+ atoms to form corner-sharing OPr4 tetrahedra. In the seventeenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Pr3+ and two Mo+2.67+ atoms. In the nineteenth O2- site, O2- is bonded to two Pr3+ and two Mo+2.67+ atoms to form distorted OPr2Mo2 trigonal pyramids that share corners with four OPr2Mo2 tetrahedra, an edgeedge with one OPrMo3 tetrahedra, and an edgeedge with one OPr2Mo2 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and two Mo+2.67+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Pr3+ and two Mo+2.67+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three Pr3+ and two Mo+2.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Mo+2.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Pr3+ and three Mo+2.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Pr3+ and three Mo+2.67+ atoms. In the twenty-sixth O2- si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Os7N19 by Materials Project

K15Os7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.77–2.91 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.79–3.08 Å. In the third K1+ site, K1+ is bonded to four N3- atoms to form distorted KN4 tetrahedra that share corners with four OsN4 tetrahedra and an edgeedge with one KN6 pentagonal pyramid. There are a spread of K–N bond distances ranging from 2.71–3.05 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.67–3.34 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.83 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.74–3.34 Å. In the seventh K1+ site, K1+ is bonded to six N3- atoms to form distorted KN6 pentagonal pyramids that share corners with two OsN4 tetrahedra, an edgeedge with one KN6 pentagonal pyramid, an edgeedge with one KN4 tetrahedra, and edges with three OsN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.73–2.97 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.10 Å. In the ninth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.82–3.01 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.67–3.34 Å. In the eleventh K1+ site, K1+ is bonded in a 3-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.65–3.45 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.82–3.29 Å. In the thirteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.25 Å. In the fourteenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.59–2.97 Å. In the fifteenth K1+ site, K1+ is bonded to eight N3- atoms to form distorted KN8 hexagonal bipyramids that share corners with two equivalent OsN4 tetrahedra and edges with six OsN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.83–3.49 Å. In the sixteenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.90–3.33 Å. There are seven inequivalent Os6+ sites. In the first Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with three OsN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Os–N bond distances ranging from 1.79–1.99 Å. In the second Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with three OsN4 tetrahedra and an edgeedge with one KN8 hexagonal bipyramid. There are a spread of Os–N bond distances ranging from 1.81–1.92 Å. In the third Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share a cornercorner with one KN8 hexagonal bipyramid, corners with three OsN4 tetrahedra, and an edgeedge with one KN8 hexagonal bipyramid. There are a spread of Os–N bond distances ranging from 1.77–2.01 Å. In the fourth Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with two OsN4 tetrahedra and an edgeedge with one KN8 hexagonal bipyramid. There are a spread of Os–N bond distances ranging from 1.81–1.89 Å. In the fifth Os6+ site, Os6+ is bonded to four N3- atoms to form corner-sharing OsN4 tetrahedra. There are a spread of Os–N bond distances ranging from 1.77–1.96 Å. In the sixth Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share corners with two equivalent KN4 tetrahedra, corners with two OsN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There is two shorter (1.82 Å) and two longer (1.87 Å) Os–N bond length. In the seventh Os6+ site, Os6+ is bonded to four N3- atoms to form OsN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with two OsN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Os–N bond distances ranging from 1.81–1.88 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Os6+ atoms. In the third N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and two Os6+ atoms. In the fifth N3- site, N3- is bonded in a 3-coordinate geometry to three K1+ and two Os6+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Os6+ atom. In the seventh N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two Os6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to six K1+ and one Os6+ atom. In the tenth N3- site, N3- is bonded in a distorted octahedral geometry to five K1+ and one Os6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Os6+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four K1+ and one Os6+ atom. In the thirteenth N3- site, N3- is bonded in a 3-coordinate geometry to four K1+ and two Os6+ atoms. In the fourteenth N3- site, N3- is bonded in a 5-coordinate geometry to four K1+ and two Os6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Os6+ atom. In the sixteenth N3- site, N3- is bonded in a 5-coordinate geometry to three K1+ and two Os6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Os6+ atoms. In the eighteenth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Os6+ atom. In the nineteenth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Os6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr8As5 by Materials Project

Zr8As5 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seventeen inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.77 Å) and two longer (2.81 Å) Zr–As bond lengths. In the second Zr site, Zr is bonded in a 4-coordinate geometry to four As atoms. There are two shorter (2.79 Å) and two longer (2.88 Å) Zr–As bond lengths. In the third Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.88 Å. In the fourth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.90 Å. In the fifth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.74–2.85 Å. In the sixth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are four shorter (2.73 Å) and one longer (2.79 Å) Zr–As bond lengths. In the seventh Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.77–2.91 Å. In the eighth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.88 Å. In the ninth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are four shorter (2.72 Å) and one longer (2.85 Å) Zr–As bond lengths. In the tenth Zr site, Zr is bonded in a 5-coordinate geometry to five As atoms. There are a spread of Zr–As bond distances ranging from 2.72–2.96 Å. In the eleventh Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.73–2.83 Å. In the twelfth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge, face, and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.72–2.84 Å. In the thirteenth Zr site, Zr is bonded to five As atoms to form a mixture of distorted edge and corner-sharing ZrAs5 trigonal bipyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.77 Å. In the fourteenth Zr site, Zr is bonded to five As atoms to form a mixture of edge, face, and corner-sharing ZrAs5 square pyramids. There are a spread of Zr–As bond distances ranging from 2.70–2.78 Å. In the fifteenth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.78 Å) and two longer (3.00 Å) Zr–As bond lengths. In the sixteenth Zr site, Zr is bonded in a distorted square co-planar geometry to four As atoms. There are two shorter (2.84 Å) and two longer (2.94 Å) Zr–As bond lengths. In the seventeenth Zr site, Zr is bonded in a distorted T-shaped geometry to three As atoms. There are a spread of Zr–As bond distances ranging from 2.93–3.10 Å. There are ten inequivalent As sites. In the first As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the second As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the third As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the fourth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the fifth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the sixth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the seventh As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the eighth As site, As is bonded to seven Zr atoms to form a mixture of distorted edge, face, and corner-sharing AsZr7 pentagonal bipyramids. In the ninth As site, As is bonded in a 8-coordinate geometry to eight Zr atoms. In the tenth As site, As is bonded in a 9-coordinate geometry to nine Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe(Mo3Se4)2 by Materials Project

Fe(Mo3Se4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one FeSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one FeSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.55–2.73 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent FeSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.70 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent FeSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.72 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent FeSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.57–2.71 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one FeSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one FeSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.59–2.76 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one FeSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.75 Å. Fe3+ is bonded to four Se2- atoms to form FeSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Fe–Se bond distances ranging from 2.42–2.57 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the second Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four Mo+2.17+ atoms. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.17+ and one Fe3+ atom. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.17+ atoms. In the fifth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.17+ and one Fe3+ atom. In the sixth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.17+ atoms. In the seventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Fe3+ atom. In the eighth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.17+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y20Cu6(Pb3Se14)3 by Materials Project

Y20Cu6(Pb3Se14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one YSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–48°. There are a spread of Y–Se bond distances ranging from 2.84–2.91 Å. In the second Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with three YSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, and edges with five YSe6 octahedra. The corner-sharing octahedra tilt angles range from 3–60°. There are a spread of Y–Se bond distances ranging from 2.84–2.94 Å. In the third Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of Y–Se bond distances ranging from 2.82–2.92 Å. In the fourth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one YSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 4–53°. There are a spread of Y–Se bond distances ranging from 2.79–3.00 Å. In the fifth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two equivalent YSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 5–54°. There are a spread of Y–Se bond distances ranging from 2.77–3.00 Å. In the sixth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with three PbSe7 pentagonal bipyramids, a cornercorner with one CuSe4 tetrahedra, edges with five YSe6 octahedra, and an edgeedge with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 2–55°. There are a spread of Y–Se bond distances ranging from 2.84–2.96 Å. In the seventh Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, edges with two PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of Y–Se bond distances ranging from 2.83–2.90 Å. In the eighth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, corners with two YSe7 pentagonal bipyramids, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, an edgeedge with one PbSe7 pentagonal bipyramid, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of Y–Se bond distances ranging from 2.84–2.95 Å. In the ninth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, edges with three PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–49°. There are a spread of Y–Se bond distances ranging from 2.82–2.92 Å. In the tenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, edges with two YSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of Y–Se bond distances ranging from 2.80–2.94 Å. In the eleventh Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, an edgeedge with one PbSe7 pentagonal bipyramid, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–54°. There are a spread of Y–Se bond distances ranging from 2.79–2.93 Å. In the twelfth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with two YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with two YSe6 octahedra, an edgeedge with one YSe7 pentagonal bipyramid, edges with two PbSe7 pentagonal bipyramids, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Y–Se bond distances ranging from 2.84–2.91 Å. In the thirteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–43°. There are a spread of Y–Se bond distances ranging from 2.85–2.94 Å. In the fourteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–42°. There are a spread of Y–Se bond distances ranging from 2.86–2.90 Å. In the fifteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, corners with two PbSe7 pentagonal bipyramids, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–41°. There are a spread of Y–Se bond distances ranging from 2.86–2.91 Å. In the sixteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–41°. There are a spread of Y–Se bond distances ranging from 2.86–2.91 Å. In the seventeenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–42°. There are a spread of Y–Se bond distances ranging from 2.86–2.90 Å. In the eighteenth Y3+ site, Y3+ is bonded to six Se2- atoms to form YSe6 octahedra that share corners with three YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, a cornercorner with one PbSe7 pentagonal bipyramid, edges with five YSe6 octahedra, and edges with two CuSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–44°. There are a spread of Y–Se bond distances ranging from 2.85–2.92 Å. In the nineteenth Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with four YSe6 octahedra, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 22–70°. There are a spread of Y–Se bond distances ranging from 2.77–3.28 Å. In the twentieth Y3+ site, Y3+ is bonded to seven Se2- atoms to form distorted YSe7 pentagonal bipyramids that share corners with eight YSe6 octahedra, a cornercorner with one CuSe4 tetrahedra, edges with four YSe6 octahedra, and a faceface with one PbSe7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Y–Se bond distances ranging from 2.76–3.29 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.46–2.51 Å. In the second Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are a spread of Cu–Se bond distances ranging from 2.42–2.52 Å. In the third Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.47–2.51 Å. In the fourth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are one shorter (2.45 Å) and three longer (2.50 Å) Cu–Se bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one PbSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cu–Se bond distances ranging from 2.46–2.51 Å. In the sixth Cu1+ site, Cu1+ is bonded to four Se2- atoms to form CuSe4 tetrahedra that share a cornercorner with one YSe6 octahedra, a cornercorner with one YSe7 pentagonal bipyramid, corners with two CuSe4 tetrahedra, and edges with four YSe6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are a spread of Cu–Se bond distances ranging from 2.46–2.50 Å. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.61 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.58 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.95–3.57 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.93–3.63 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.90–3.61 Å. In the six

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMg30BO31 by Materials Project

LiMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Li is bonded to six O atoms to form LiO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Li–O bond distances ranging from 2.09–2.31 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are two shorter (2.01 Å) and one longer (2.05 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.01–2.19 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.07–2.19 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are a spread of Mg–O bond distances ranging from 2.09–2.13 Å. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.09–2.18 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.95–2.26 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, edges with seven MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Mg–O bond distances ranging from 2.05–2.33 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of Mg–O bond distances ranging from 2.10–2.17 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, an edgeedge with one LiO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mg–O bond distances ranging from 2.08–2.18 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Mg–O bond distances ranging from 2.05–2.27 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Mg–O bond distances ranging from 2.09–2.24 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one LiO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.07–2.18 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 2–35°. There are a spread of Mg–O bond distances ranging from 2.06–2.26 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Mg–O bond distances ranging from 2.00–2.27 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is two shorter (1.46 Å) and one longer (1.47 Å) B–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Li and five Mg atoms to form a mixture of edge and corner-sharing OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OLiMg5 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the third O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with two equivalent OMg6 octahedra, corners with three OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with six OLiMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent OLiMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OMg6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–4°. In the seventh O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OLiMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–7°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine OLiMg5 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with nine OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eleventh O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 2–92°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with eleven OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–4°. In the fourteenth O site, O is bonded to one Li and five Mg atoms to form OLiMg5 octahedra that share corners with four OMg6 octahedra, edges with ten OLiMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–2°. In the fifteenth O site, O is bonded in a distorted single-bond geometry to four Mg and one B atom. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve OLiMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg5B octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–8°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsRbMg14O15 by Materials Project

CsRbMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to four O2- atoms. There are two shorter (2.44 Å) and two longer (2.52 Å) Cs–O bond lengths. Rb1+ is bonded to five O2- atoms to form distorted RbO5 trigonal bipyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent RbO5 trigonal bipyramids, and edges with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. There are four shorter (2.40 Å) and one longer (2.47 Å) Rb–O bond lengths. There are ten inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one RbO5 trigonal bipyramid, corners with two equivalent MgO5 trigonal bipyramids, edges with six MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.93–2.45 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, and edges with six MgO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 1.95–2.14 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with six MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with two MgO6 octahedra, and edges with two equivalent RbO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–26°. There are a spread of Mg–O bond distances ranging from 2.13–2.65 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with four MgO6 octahedra, an edgeedge with one MgO5 square pyramid, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–18°. There are a spread of Mg–O bond distances ranging from 2.15–2.39 Å. In the fifth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, corners with two equivalent RbO5 trigonal bipyramids, and edges with six MgO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–O bond distances ranging from 1.91–2.45 Å. In the sixth Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (1.94 Å) and two longer (2.08 Å) Mg–O bond lengths. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with five MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent RbO5 trigonal bipyramids, and edges with four MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–79°. There are a spread of Mg–O bond distances ranging from 2.06–2.21 Å. In the eighth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of Mg–O bond distances ranging from 1.97–2.58 Å. In the ninth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.96–2.57 Å. In the tenth Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.11–2.51 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with six OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–73°. In the second O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form distorted ORbMg5 octahedra that share corners with two equivalent ORbMg5 octahedra, corners with three OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share corners with four ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with six OMg6 octahedra. The corner-sharing octahedra tilt angles range from 27–80°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form distorted OMg6 octahedra that share corners with six OMg6 octahedra, a cornercorner with one OCs2Mg3 trigonal bipyramid, edges with four OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and an edgeedge with one ORb2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–27°. In the fifth O2- site, O2- is bonded to six Mg2+ atoms to form distorted OMg6 octahedra that share corners with six OMg6 octahedra, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with six ORbMg5 octahedra, edges with two equivalent OMg5 square pyramids, and an edgeedge with one OCs2Mg3 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 0–21°. In the sixth O2- site, O2- is bonded to two equivalent Rb1+ and three Mg2+ atoms to form distorted ORb2Mg3 trigonal bipyramids that share corners with five ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four ORb2Mg3 trigonal bipyramids, and edges with six OCsRbMg4 octahedra. The corner-sharing octahedra tilt angles range from 0–78°. In the seventh O2- site, O2- is bonded to two equivalent Cs1+ and three Mg2+ atoms to form distorted OCs2Mg3 trigonal bipyramids that share corners with three OMg6 octahedra, corners with two equivalent OMg5 square pyramids, corners with four ORb2Mg3 trigonal bipyramids, and edges with six OCsRbMg4 octahedra. The corner-sharing octahedra tilt angles range from 0–86°. In the eighth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with six ORbMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 3–5°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form distorted OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one OCs2Mg3 trigonal bipyramid, edges with four OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 5–14°. In the tenth O2- site, O2- is bonded to one Cs1+, one Rb1+, and four Mg2+ atoms to form distorted OCsRbMg4 octahedra that share corners with four equivalent OCsRbMg4 octahedra, corners with two OMg5 square pyramids, edges with five ORbMg5 octahedra, and edges with four ORb2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–60°. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to five Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Co2Ni5O12 by Materials Project

Li4Co2Ni5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.02–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Li–O bond distances ranging from 2.03–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Li–O bond distances ranging from 2.02–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, an edgeedge with one LiO6 octahedra, edges with two CoO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–15°. There are a spread of Li–O bond distances ranging from 2.02–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.05–2.22 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.04–2.15 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two LiO6 octahedra, edges with two CoO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–15°. There are a spread of Li–O bond distances ranging from 2.01–2.28 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 2.04–2.29 Å. In the eleventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with four LiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.01–2.25 Å. In the twelfth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two LiO6 octahedra, edges with two CoO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Li–O bond distances ranging from 2.04–2.34 Å. There are six inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.84–1.96 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with two LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two LiO6 octahedra, corners with two NiO6 octahedra, edges with four LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the fifth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with five NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Co–O bond distances ranging from 1.82–1.96 Å. In the sixth Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, and edges with eight NiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Co–O bond distances ranging from 1.87–1.94 Å. There are fifteen inequivalent Ni+2.40+ sites. In the first Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three NiO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–15°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the second Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–12°. There are a spread of Ni–O bond distances ranging from 2.04–2.12 Å. In the third Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with two NiO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ni–O bond distances ranging from 1.89–2.08 Å. In the fourth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Ni–O bond distances ranging from 2.00–2.17 Å. In the fifth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with four LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ni–O bond distances ranging from 2.04–2.14 Å. In the sixth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three NiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Ni–O bond distances ranging from 2.02–2.21 Å. In the seventh Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Ni–O bond distances ranging from 2.00–2.09 Å. In the eighth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with three LiO6 octahedra, edges with three CoO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Ni–O bond distances ranging from 2.02–2.13 Å. In the ninth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–12°. There are a spread of Ni–O bond distances ranging from 2.01–2.17 Å. In the tenth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, corners with three LiO6 octahedra, edges with two NiO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–13°. There are a spread of Ni–O bond distances ranging from 1.88–2.09 Å. In the eleventh Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two CoO6 octahedra, corners with three NiO6 octahedra, edges with two CoO6 octahedra, edges with three NiO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of Ni–O bond distances ranging from 2.02–2.14 Å. In the twelfth Ni+2.40+ site, Ni+2.40+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one LiO6 o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to two Mg and seven Si atoms. There are one shorter (3.02 Å) and one longer (3.10 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.77–3.25 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.17 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.26 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.01 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.00 Å. In the sixth Mg site, Mg is bonded in a 7-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.25 Å. In the seventh Mg site, Mg is bonded in a 1-coordinate geometry to one Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.16 Å. In the eighth Mg site, Mg is bonded in a 12-coordinate geometry to one Mg and eleven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.77–3.14 Å. In the ninth Mg site, Mg is bonded in a 6-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.17 Å. In the tenth 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 2.76–3.01 Å. There are eighteen inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.52 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.44–2.88 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.47–2.50 Å. In the fourth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.43–2.74 Å. In the fifth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.42–2.71 Å. In the sixth Si site, Si is bonded in a 9-coordinate geometry to six Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.62 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.63 Å. In the eighth Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are one shorter (2.49 Å) and one longer (2.50 Å) Si–Si bond lengths. In the ninth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.48 Å) and one longer (2.60 Å) Si–Si bond lengths. In the tenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.39 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.50 Å. In the twelfth Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. The Si–Si bond length is 2.80 Å. In the thirteenth Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are one shorter (2.47 Å) and one longer (2.80 Å) Si–Si bond lengths. In the fourteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. The Si–Si bond length is 2.57 Å. In the fifteenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the seventeenth Si site, Si is bonded in a 7-coordinate geometry to three Mg and four Si atoms. The Si–Si bond length is 2.54 Å. In the eighteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms.

36 MATERIALS SCIENCE↗