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Materials Data on RbNaMg14O15 by Materials Project

RbNaMg14O15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.52–2.72 Å. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with four MgO5 square pyramids, corners with two equivalent NaO5 trigonal bipyramids, corners with three MgO5 trigonal bipyramids, and edges with four equivalent MgO5 square pyramids. There are a spread of Na–O bond distances ranging from 2.17–2.48 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 two equivalent MgO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, corners with four MgO5 trigonal bipyramids, edges with four equivalent MgO6 octahedra, and edges with four MgO5 square pyramids. The corner-sharing octahedral tilt angles are 10°. There are a spread of Mg–O bond distances ranging from 2.03–2.10 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 trigonal bipyramids, edges with six MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with four MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. There are a spread of Mg–O bond distances ranging from 1.98–2.20 Å. In the third Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, an edgeedge with one MgO6 octahedra, edges with two equivalent NaO5 trigonal bipyramids, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Mg–O bond distances ranging from 2.07–2.29 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with three MgO6 octahedra, edges with three MgO5 square pyramids, and edges with five MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–23°. There are a spread of Mg–O bond distances ranging from 2.02–2.44 Å. In the fifth Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.96 Å) and two longer (2.01 Å) Mg–O bond length. In the sixth 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, edges with four MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mg–O bond distances ranging from 1.97–2.34 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with two equivalent MgO5 square pyramids, corners with two equivalent NaO5 trigonal bipyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, edges with four equivalent MgO5 square pyramids, and edges with two equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.10–2.19 Å. In the eighth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with two equivalent MgO5 square pyramids, corners with two equivalent MgO5 trigonal bipyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. In the ninth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one MgO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, corners with four MgO5 trigonal bipyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 1.94–2.32 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 square pyramids that share corners with four equivalent MgO5 square pyramids, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one MgO5 trigonal bipyramid, edges with three MgO6 octahedra, edges with two equivalent MgO5 square pyramids, and edges with three MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.07–2.17 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 a cornercorner with one ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four ORb2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to one Na1+ and five Mg2+ atoms to form ONaMg5 octahedra that share corners with four ONaMg5 octahedra, corners with four ORbNaMg3 trigonal bipyramids, edges with two equivalent OMg6 octahedra, edges with four equivalent OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 4°. In the third O2- site, O2- is bonded to one Rb1+ and five Mg2+ atoms to form ORbMg5 octahedra that share corners with four ONaMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four ORb2Mg3 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to six Mg2+ atoms to form distorted OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, a cornercorner with one OMg5 trigonal bipyramid, edges with three OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with four ONa2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 4–46°. In the fifth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with four equivalent OMg5 square pyramids, edges with seven ONaMg5 octahedra, and an edgeedge with one OMg5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 1°. In the sixth O2- site, O2- is bonded to two equivalent Na1+ and three Mg2+ atoms to form distorted ONa2Mg3 trigonal bipyramids that share corners with two equivalent ONaMg5 octahedra, corners with four ORb2Mg3 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent ORbNaMg3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 76°. In the seventh O2- site, O2- is bonded to two equivalent Rb1+ and three Mg2+ atoms to form distorted ORb2Mg3 trigonal bipyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with four ONa2Mg3 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four equivalent ORbNaMg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. In the eighth O2- site, O2- is bonded to five Mg2+ atoms to form OMg5 trigonal bipyramids that share corners with four OMg6 octahedra, corners with two equivalent OMg5 trigonal bipyramids, edges with six ONaMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 12–82°. In the ninth O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with two equivalent OMg6 octahedra, corners with three ORb2Mg3 trigonal bipyramids, edges with eight ORbMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the tenth O2- site, O2- is bonded to one Rb1+, one Na1+, and three Mg2+ atoms to form distorted ORbNaMg3 trigonal bipyramids that share corners with three ONaMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four equivalent ORbNaMg3 trigonal bipyramids, edges with two equivalent OMg6 octahedra, and edges with four ORb2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 18–59°. In the eleventh O2- site, O2- is bonded to six Mg2+ atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one ORbNaMg3 trigonal bipyramid, edges with six ONaMg5 octahedra, edges with three OMg5 square pyramids, and edges with two equivalent OMg5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–21°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4MoO5 by Materials Project

K4MoO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.57–2.83 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.60–2.85 Å. In the third K1+ site, K1+ is bonded to five O2- atoms to form distorted KO5 square pyramids that share a cornercorner with one MoO5 trigonal bipyramid and edges with two equivalent MoO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.64–2.83 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.14 Å. In the fifth K1+ site, K1+ is bonded to six O2- atoms to form distorted KO6 octahedra that share corners with four MoO5 trigonal bipyramids and an edgeedge with one MoO5 trigonal bipyramid. There are a spread of K–O bond distances ranging from 2.62–3.14 Å. In the sixth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.61–2.91 Å. In the seventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.05 Å. In the eighth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.07 Å. In the ninth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.68–3.27 Å. In the tenth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.67–3.15 Å. In the eleventh K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.62–2.96 Å. In the twelfth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.35 Å. There are three inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share corners with two equivalent KO6 octahedra. The corner-sharing octahedra tilt angles range from 6–44°. There are a spread of Mo–O bond distances ranging from 1.85–1.96 Å. In the second Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one KO6 octahedra and edges with two equivalent KO5 square pyramids. The corner-sharing octahedral tilt angles are 21°. There are a spread of Mo–O bond distances ranging from 1.86–1.96 Å. In the third Mo6+ site, Mo6+ is bonded to five O2- atoms to form MoO5 trigonal bipyramids that share a cornercorner with one KO6 octahedra, a cornercorner with one KO5 square pyramid, and an edgeedge with one KO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Mo–O bond distances ranging from 1.85–1.97 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five K1+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to four K1+ and one Mo6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to six K1+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Mo6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na20Zn8Sn11 by Materials Project

Na20Zn8Sn11 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are twenty inequivalent Na sites. In the first Na site, Na is bonded in a 4-coordinate geometry to one Na, four Zn, and five Sn atoms. The Na–Na bond length is 3.65 Å. There are a spread of Na–Zn bond distances ranging from 3.23–3.38 Å. There are a spread of Na–Sn bond distances ranging from 3.19–3.64 Å. In the second Na site, Na is bonded in a 1-coordinate geometry to five Zn and four Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.25–3.32 Å. There are a spread of Na–Sn bond distances ranging from 3.20–3.49 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to one Na, three Zn, and five Sn atoms. The Na–Na bond length is 3.70 Å. There are a spread of Na–Zn bond distances ranging from 3.25–3.37 Å. There are a spread of Na–Sn bond distances ranging from 3.21–3.51 Å. In the fourth Na site, Na is bonded in a 8-coordinate geometry to four Zn and four Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.25–3.37 Å. There are a spread of Na–Sn bond distances ranging from 3.24–3.48 Å. In the fifth Na site, Na is bonded in a 2-coordinate geometry to three Zn and six Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.31–3.35 Å. There are a spread of Na–Sn bond distances ranging from 3.19–3.65 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to five Zn and four Sn atoms. There are a spread of Na–Zn bond distances ranging from 3.18–3.30 Å. There are a spread of Na–Sn bond distances ranging from 3.20–3.51 Å. In the seventh Na site, Na is bonded in a distorted trigonal planar geometry to one Zn and two Sn atoms. The Na–Zn bond length is 2.97 Å. There are one shorter (3.14 Å) and one longer (3.18 Å) Na–Sn bond lengths. In the eighth Na site, Na is bonded in a distorted trigonal planar geometry to one Na, one Zn, and two Sn atoms. The Na–Na bond length is 3.40 Å. The Na–Zn bond length is 2.97 Å. There are one shorter (3.15 Å) and one longer (3.17 Å) Na–Sn bond lengths. In the ninth Na site, Na is bonded in a 5-coordinate geometry to one Na, one Zn, and four Sn atoms. The Na–Na bond length is 3.50 Å. The Na–Zn bond length is 3.25 Å. There are a spread of Na–Sn bond distances ranging from 3.28–3.43 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to one Zn and four Sn atoms. The Na–Zn bond length is 3.35 Å. There are a spread of Na–Sn bond distances ranging from 3.28–3.46 Å. In the eleventh Na site, Na is bonded to four Sn atoms to form distorted NaSn4 tetrahedra that share corners with two equivalent ZnNa5Sn2 octahedra, corners with three NaSn4 tetrahedra, and edges with two NaNaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–85°. There are a spread of Na–Sn bond distances ranging from 3.30–3.50 Å. In the twelfth Na site, Na is bonded to four Sn atoms to form distorted NaSn4 tetrahedra that share corners with two equivalent ZnNa5Sn2 octahedra, corners with three NaNaSn4 tetrahedra, and edges with two NaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–85°. There are a spread of Na–Sn bond distances ranging from 3.31–3.51 Å. In the thirteenth Na site, Na is bonded in a 4-coordinate geometry to one Na, one Zn, and five Sn atoms. The Na–Na bond length is 3.57 Å. The Na–Zn bond length is 3.44 Å. There are a spread of Na–Sn bond distances ranging from 3.36–3.54 Å. In the fourteenth Na site, Na is bonded in a 5-coordinate geometry to two Zn and four Sn atoms. There are one shorter (3.39 Å) and one longer (3.51 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.34–3.42 Å. In the fifteenth Na site, Na is bonded in a 5-coordinate geometry to one Na, two Zn, and four Sn atoms. The Na–Na bond length is 3.55 Å. There are one shorter (3.31 Å) and one longer (3.54 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.28–3.40 Å. In the sixteenth Na site, Na is bonded in a 6-coordinate geometry to two Zn and four Sn atoms. There are one shorter (3.35 Å) and one longer (3.44 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.32–3.42 Å. In the seventeenth Na site, Na is bonded in a 5-coordinate geometry to seven Na, three Zn, and four Sn atoms. The Na–Na bond length is 3.80 Å. There are a spread of Na–Zn bond distances ranging from 3.27–3.66 Å. There are a spread of Na–Sn bond distances ranging from 3.34–3.43 Å. In the eighteenth Na site, Na is bonded in a 4-coordinate geometry to two Zn and four Sn atoms. There are one shorter (3.41 Å) and one longer (3.45 Å) Na–Zn bond lengths. There are a spread of Na–Sn bond distances ranging from 3.35–3.40 Å. In the nineteenth Na site, Na is bonded to one Na and four Sn atoms to form distorted NaNaSn4 tetrahedra that share a cornercorner with one ZnNa5Sn2 octahedra, corners with three NaSn4 tetrahedra, an edgeedge with one ZnNa5Sn2 octahedra, and edges with two NaSn4 tetrahedra. The corner-sharing octahedral tilt angles are 85°. There are a spread of Na–Sn bond distances ranging from 3.31–3.55 Å. In the twentieth Na site, Na is bonded to four Sn atoms to form distorted NaSn4 tetrahedra that share corners with two equivalent ZnNa5Sn2 octahedra, corners with three NaSn4 tetrahedra, and edges with two NaNaSn4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–85°. There are a spread of Na–Sn bond distances ranging from 3.32–3.54 Å. There are eight inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. There are one shorter (2.78 Å) and one longer (2.82 Å) Zn–Zn bond lengths. There are a spread of Zn–Sn bond distances ranging from 2.80–2.99 Å. In the second Zn site, Zn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are a spread of Zn–Zn bond distances ranging from 2.82–2.87 Å. There are two shorter (2.83 Å) and one longer (2.87 Å) Zn–Sn bond lengths. In the third Zn site, Zn is bonded to five Na and two Sn atoms to form distorted ZnNa5Sn2 octahedra that share a cornercorner with one SnNa9Zn3 cuboctahedra, corners with seven NaSn4 tetrahedra, and an edgeedge with one NaNaSn4 tetrahedra. Both Zn–Sn bond lengths are 2.59 Å. In the fourth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. The Zn–Zn bond length is 2.73 Å. There are a spread of Zn–Sn bond distances ranging from 2.84–2.91 Å. In the fifth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, two Zn, and four Sn atoms. The Zn–Zn bond length is 2.83 Å. There are a spread of Zn–Sn bond distances ranging from 2.84–2.91 Å. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, one Zn, and five Sn atoms. There are a spread of Zn–Sn bond distances ranging from 2.66–3.09 Å. In the seventh Zn site, Zn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are one shorter (2.72 Å) and one longer (2.85 Å) Zn–Zn bond lengths. There are a spread of Zn–Sn bond distances ranging from 2.70–2.93 Å. In the eighth Zn site, Zn is bonded in a 11-coordinate geometry to five Na, four Zn, and two Sn atoms. The Zn–Zn bond length is 2.69 Å. There are one shorter (2.85 Å) and one longer (2.88 Å) Zn–Sn bond lengths. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to nine Na and one Zn atom. In the second Sn site, Sn is bonded in a 10-coordinate geometry to nine Na and one Zn atom. In the third Sn site, Sn is bonded in a 11-coordinate geometry to five Na, three Zn, and three Sn atoms. There are a spread of Sn–Sn bond distances ranging from 2.97–3.00 Å. In the fourth Sn site, Sn is bonded in a 9-coordinate geometry to eight Na and one Zn atom. In the fifth Sn site, Sn is bonded in a 9-coordinate geometry to eight Na and one Zn atom. In the sixth Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the seventh Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom. The Sn–Sn bond length is 3.01 Å. In the eighth Sn site, Sn is bonded in a 12-coordinate geometry to nine Na, two Zn, and one Sn atom. In the ninth Sn site, Sn is bonded to nine Na and three Zn atoms to form SnNa9Zn3 cuboctahedra that share a cornercorner with one ZnNa5Sn2 octahedra and edges with three equivalent SnNa9Zn3 cuboctahedra. The corner-sharing octahedral tilt angles are 67°. In the tenth Sn site, Sn is bonded in a 11-coordinate geometry to six Na, three Zn, and two Sn atoms. In the eleventh Sn site, Sn is bonded in a 11-coordinate geometry to six Na, four Zn, and one Sn atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Co2Mo3 by Materials Project

Mo3Co2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Mo sites. In the first Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.61–2.67 Å. There are a spread of Mo–Co bond distances ranging from 2.64–2.84 Å. In the second Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are a spread of Mo–Mo bond distances ranging from 2.62–2.67 Å. There are a spread of Mo–Co bond distances ranging from 2.64–2.84 Å. In the third Mo site, Mo is bonded in a 12-coordinate geometry to five Mo and seven Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.61–3.01 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.84 Å. In the fourth Mo site, Mo is bonded in a 12-coordinate geometry to five Mo and seven Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.61–3.02 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.82 Å. In the fifth Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are one shorter (2.61 Å) and two longer (2.66 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.64–2.84 Å. In the sixth Mo site, Mo is bonded to six Mo and six Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with ten CoCo3Mo9 cuboctahedra, edges with six MoCo6Mo6 cuboctahedra, edges with six CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with eight CoCo3Mo9 cuboctahedra. There are one shorter (2.62 Å) and two longer (2.66 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.65–2.84 Å. In the seventh Mo site, Mo is bonded in a 12-coordinate geometry to five Mo and seven Co atoms. There are one shorter (2.61 Å) and one longer (3.01 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.56–2.83 Å. In the eighth Mo site, Mo is bonded in a 12-coordinate geometry to four Mo and seven Co atoms. The Mo–Mo bond length is 2.61 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.82 Å. In the ninth Mo site, Mo is bonded in a 12-coordinate geometry to seven Mo and five Co atoms. Both Mo–Mo bond lengths are 2.89 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.95 Å. In the tenth Mo site, Mo is bonded in a 12-coordinate geometry to seven Mo and five Co atoms. There are a spread of Mo–Co bond distances ranging from 2.57–2.95 Å. In the eleventh Mo site, Mo is bonded in a 12-coordinate geometry to six Mo and five Co atoms. Both Mo–Mo bond lengths are 2.90 Å. There are a spread of Mo–Co bond distances ranging from 2.57–2.96 Å. In the twelfth Mo site, Mo is bonded in a 12-coordinate geometry to seven Mo and five Co atoms. There are a spread of Mo–Co bond distances ranging from 2.57–2.94 Å. There are eight inequivalent Co sites. In the first Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. There are two shorter (2.60 Å) and one longer (2.63 Å) Co–Co bond lengths. In the second Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. There are two shorter (2.60 Å) and one longer (2.62 Å) Co–Co bond lengths. In the third Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra. There are one shorter (2.62 Å) and two longer (2.68 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra. There are one shorter (2.62 Å) and two longer (2.68 Å) Co–Co bond lengths. In the fifth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. In the sixth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with four equivalent MoCo6Mo6 cuboctahedra, edges with ten CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with seven CoCo3Mo9 cuboctahedra. In the seventh Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra. In the eighth Co site, Co is bonded to nine Mo and three Co atoms to form distorted CoCo3Mo9 cuboctahedra that share corners with four CoCo3Mo9 cuboctahedra, corners with five MoCo6Mo6 cuboctahedra, edges with two equivalent MoCo6Mo6 cuboctahedra, edges with eight CoCo3Mo9 cuboctahedra, faces with four MoCo6Mo6 cuboctahedra, and faces with nine CoCo3Mo9 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BiMo30(PbS10)4 by Materials Project

Mo30Bi(PbS10)4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are fifteen inequivalent Mo+2.30+ sites. In the first Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the second Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the third Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.55 Å. In the fourth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.57 Å. In the fifth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.56 Å. In the sixth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.56 Å. In the seventh Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.56 Å. In the eighth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.55 Å. In the ninth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.58 Å. In the tenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.39–2.59 Å. In the eleventh Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the twelfth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the thirteenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.56 Å. In the fourteenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. In the fifteenth Mo+2.30+ site, Mo+2.30+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.57 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.16 Å. In the second Pb2+ site, Pb2+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.16 Å. Bi3+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.80–3.12 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Bi3+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to three Mo+2.30+ and one Pb2+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Bi3+ atom. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Bi3+ atom. In the fifteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the seventeenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the eighteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the nineteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Pb2+ atom. In the twentieth S2- site, S2- is bonded in a 5-coordinate geometry to four Mo+2.30+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6V5O12 by Materials Project

Li6V5O12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.02–2.37 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 2.02–2.44 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Li–O bond distances ranging from 1.96–2.52 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Li–O bond distances ranging from 2.01–2.43 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with five LiO6 octahedra, and edges with six VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–15°. There are a spread of Li–O bond distances ranging from 1.97–2.50 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with five VO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Li–O bond distances ranging from 2.08–2.15 Å. There are five inequivalent V+3.60+ sites. In the first V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of V–O bond distances ranging from 2.00–2.07 Å. In the second V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of V–O bond distances ranging from 2.01–2.09 Å. In the third V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, edges with two VO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. There are a spread of V–O bond distances ranging from 1.91–2.05 Å. In the fourth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–14°. There are a spread of V–O bond distances ranging from 1.92–2.05 Å. In the fifth V+3.60+ site, V+3.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with three VO6 octahedra, edges with three VO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of V–O bond distances ranging from 1.93–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 4–14°. In the second O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 4–15°. In the third O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form distorted OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 3–21°. In the fourth O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the fifth O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form distorted OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 6–13°. In the sixth O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 4–7°. In the seventh O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form distorted OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 2–15°. In the eighth O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form distorted OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 3–18°. In the ninth O2- site, O2- is bonded to two Li1+ and three V+3.60+ atoms to form distorted OLi2V3 square pyramids that share corners with three OLi4V2 octahedra, corners with six OLi2V3 square pyramids, edges with three OLi4V2 octahedra, and edges with five OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 2–12°. In the tenth O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form distorted OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 2–13°. In the eleventh O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form distorted OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 6–13°. In the twelfth O2- site, O2- is bonded to four Li1+ and two V+3.60+ atoms to form distorted OLi4V2 octahedra that share corners with three OLi4V2 octahedra, corners with three OLi2V3 square pyramids, edges with nine OLi4V2 octahedra, and edges with three OLi2V3 square pyramids. The corner-sharing octahedra tilt angles range from 2–13°.

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 5-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.69–2.99 Å. Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.47 Å) and two longer (2.56 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, edges with six MgO6 octahedra, and edges with four MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–O bond distances ranging from 2.03–2.09 Å. In the second Mg2+ site, Mg2+ is bonded to five O2- atoms to form a mixture of edge and corner-sharing MgO5 trigonal bipyramids. There are one shorter (2.10 Å) and four longer (2.12 Å) Mg–O bond lengths. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with three MgO6 octahedra, and edges with four MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Mg–O bond distances ranging from 2.05–2.50 Å. In the fourth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 square pyramids that share a cornercorner with one MgO6 octahedra, corners with four equivalent MgO5 square pyramids, an edgeedge with one MgO6 octahedra, and edges with two equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of Mg–O bond distances ranging from 2.07–2.34 Å. In the fifth Mg2+ site, Mg2+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.96 Å) and two longer (2.02 Å) Mg–O bond length. In the sixth 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, edges with four MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 5°. There are a spread of Mg–O bond distances ranging from 2.03–2.46 Å. In the seventh Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share corners with six MgO5 trigonal bipyramids, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.23 Å. In the eighth Mg2+ site, Mg2+ is bonded to five O2- atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, corners with four MgO5 trigonal bipyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Mg–O bond distances ranging from 2.08–2.10 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 1.93–2.44 Å. In the tenth Mg2+ site, Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share corners with five MgO5 trigonal bipyramids, edges with three MgO6 octahedra, and edges with four MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.10–2.29 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 a cornercorner with one OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent OCs2Mg3 trigonal bipyramids, and edges with four ORbMg5 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to five Mg2+ atoms to form distorted OMg5 trigonal bipyramids that share corners with four OCsMg5 octahedra, corners with four OMg5 trigonal bipyramids, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 23–61°. In the third O2- site, O2- is bonded to one Cs1+ and five Mg2+ atoms to form OCsMg5 octahedra that share corners with two equivalent OCsMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four OMg5 trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 4°. 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 to five Mg2+ atoms to form OMg5 square pyramids that share corners with four equivalent OMg5 square pyramids, edges with five OCsMg5 octahedra, and edges with three OMg5 trigonal bipyramids. 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 two equivalent OMg6 octahedra, corners with four OMg5 trigonal bipyramids, edges with four equivalent ORbMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 4°. 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 three OCs2Mg3 trigonal bipyramids, edges with six OCsMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedral tilt angles are 5°. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to five Mg2+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Cs1+ and three Mg2+ atoms to form distorted OCs2Mg3 trigonal bipyramids that share corners with three OCsMg5 octahedra, corners with two equivalent OMg5 square pyramids, and corners with two equivalent OCs2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–51°. In the tenth 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 OCsMg5 octahedra, edges with three OMg5 square pyramids, and edges with two equivalent ORb2Mg3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 2–48°. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+ and four Mg2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Pr19(CoI12)3 by Materials Project

Ca2Pr19(CoI12)3 is trigonal omega-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded to six I atoms to form CaI6 octahedra that share edges with six PrCoI5 octahedra. There are two shorter (3.15 Å) and four longer (3.16 Å) Ca–I bond lengths. There are ten inequivalent Pr sites. In the first Pr site, Pr is bonded to one Co and five I atoms to form PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. The Pr–Co bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.49 Å. In the second Pr site, Pr is bonded to one Co and five I atoms to form PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. The Pr–Co bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.51 Å. In the third Pr site, Pr is bonded to one Co and five I atoms to form a mixture of distorted edge and corner-sharing PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Pr–Co bond length is 2.79 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.52 Å. In the fourth Pr site, Pr is bonded to one Co and five I atoms to form PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Co bond length is 2.82 Å. There are a spread of Pr–I bond distances ranging from 3.19–3.48 Å. In the fifth Pr site, Pr is bonded to one Co and five I atoms to form PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Pr–Co bond length is 2.81 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.50 Å. In the sixth Pr site, Pr is bonded to one Co and five I atoms to form a mixture of edge and corner-sharing PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Pr–Co bond length is 2.80 Å. There are a spread of Pr–I bond distances ranging from 3.19–3.51 Å. In the seventh Pr site, Pr is bonded to one Co and five I atoms to form distorted PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. The Pr–Co bond length is 2.75 Å. There are a spread of Pr–I bond distances ranging from 3.21–3.53 Å. In the eighth Pr site, Pr is bonded to one Co and five I atoms to form distorted PrCoI5 octahedra that share corners with three PrCoI5 octahedra, an edgeedge with one CaI6 octahedra, and edges with five PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Pr–Co bond length is 2.77 Å. There are a spread of Pr–I bond distances ranging from 3.22–3.51 Å. In the ninth Pr site, Pr is bonded to one Co and five I atoms to form a mixture of distorted edge and corner-sharing PrCoI5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. The Pr–Co bond length is 2.76 Å. There are a spread of Pr–I bond distances ranging from 3.20–3.51 Å. In the tenth Pr site, Pr is bonded to six I atoms to form edge-sharing PrI6 octahedra. All Pr–I bond lengths are 3.17 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in an octahedral geometry to six Pr atoms. In the second Co site, Co is bonded in an octahedral geometry to six Pr atoms. There are eighteen inequivalent I sites. In the first I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the second I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the third I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fourth I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the fifth I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the sixth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the seventh I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the eighth I site, I is bonded in a distorted T-shaped geometry to one Ca and two Pr atoms. In the ninth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the tenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the eleventh I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the twelfth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the thirteenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fourteenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the fifteenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the sixteenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the seventeenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms. In the eighteenth I site, I is bonded in a distorted T-shaped geometry to three Pr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Lu2Si9B36C by Materials Project

Lu2B36Si7C(Si)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of four silicon molecules and one Lu2B36Si7C framework. In the Lu2B36Si7C framework, Lu3+ is bonded to twelve B+0.83- atoms to form corner-sharing LuB12 cuboctahedra. There are a spread of Lu–B bond distances ranging from 2.74–2.96 Å. There are twenty inequivalent B+0.83- sites. In the first B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.74–1.81 Å. The B–Si bond length is 2.05 Å. In the second B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.75–1.82 Å. The B–Si bond length is 2.02 Å. In the third B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.77–1.82 Å. The B–Si bond length is 2.09 Å. In the fourth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There is three shorter (1.79 Å) and one longer (1.82 Å) B–B bond length. The B–Si bond length is 2.04 Å. In the fifth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There are a spread of B–B bond distances ranging from 1.78–1.83 Å. The B–Si bond length is 2.01 Å. In the sixth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There is two shorter (1.80 Å) and two longer (1.82 Å) B–B bond length. The B–Si bond length is 2.07 Å. In the seventh B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There is one shorter (1.75 Å) and two longer (1.77 Å) B–B bond length. The B–Si bond length is 2.04 Å. In the eighth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to two equivalent Lu3+, five B+0.83-, and one Si+3.11+ atom. There is one shorter (1.75 Å) and two longer (1.78 Å) B–B bond length. The B–Si bond length is 2.09 Å. In the ninth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Lu3+, five B+0.83-, and one Si+3.11+ atom. There is two shorter (1.81 Å) and one longer (1.87 Å) B–B bond length. The B–Si bond length is 2.05 Å. In the tenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to two equivalent Lu3+, five B+0.83-, and one Si+3.11+ atom. There is two shorter (1.81 Å) and one longer (1.87 Å) B–B bond length. The B–Si bond length is 2.10 Å. In the eleventh B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.75–1.83 Å. In the twelfth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Lu3+ and six B+0.83- atoms. There is one shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. In the thirteenth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Lu3+ and six B+0.83- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) B–B bond length. In the fourteenth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to six B+0.83- atoms. There is one shorter (1.69 Å) and two longer (1.82 Å) B–B bond length. In the fifteenth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Lu3+ and six B+0.83- atoms. There is one shorter (1.72 Å) and one longer (1.79 Å) B–B bond length. In the sixteenth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Lu3+ and six B+0.83- atoms. There is one shorter (1.81 Å) and one longer (1.83 Å) B–B bond length. In the seventeenth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to five B+0.83- and one Si+3.11+ atom. The B–Si bond length is 1.95 Å. In the eighteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. The B–Si bond length is 1.94 Å. In the nineteenth B+0.83- site, B+0.83- is bonded in a distorted single-bond geometry to five B+0.83- and one C4- atom. The B–C bond length is 1.63 Å. In the twentieth B+0.83- site, B+0.83- is bonded in a distorted single-bond geometry to five B+0.83- and one C4- atom. The B–C bond length is 1.62 Å. There are five inequivalent Si+3.11+ sites. In the first Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the second Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the third Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the fourth Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the fifth Si+3.11+ site, Si+3.11+ is bonded in a distorted tetrahedral geometry to three B+0.83- and one C4- atom. The Si–C bond length is 1.84 Å. C4- is bonded in a tetrahedral geometry to three B+0.83- and one Si+3.11+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg16Al12Cl by Materials Project

Mg16Al12Cl 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 2-coordinate geometry to four Mg and twelve Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.12–3.21 Å. There are a spread of Mg–Al bond distances ranging from 3.01–3.28 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. There are a spread of Mg–Mg bond distances ranging from 2.98–3.13 Å. There are a spread of Mg–Al bond distances ranging from 3.03–3.12 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to five Mg, six Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.07–3.39 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.18 Å. The Mg–Cl bond length is 2.96 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.14 Å. There are a spread of Mg–Al bond distances ranging from 2.96–3.17 Å. In the fifth Mg site, Mg is bonded in a distorted single-bond geometry to four Mg, four Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.12–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.97–2.99 Å. The Mg–Cl bond length is 2.69 Å. In the sixth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.08–3.17 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.31 Å. In the seventh Mg site, Mg is bonded in a 2-coordinate geometry to four Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.13–3.23 Å. There are a spread of Mg–Al bond distances ranging from 2.87–3.20 Å. In the eighth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. There are one shorter (3.06 Å) and one longer (3.08 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.99–3.35 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg, five Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.05–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.99–3.22 Å. The Mg–Cl bond length is 3.12 Å. In the tenth Mg site, Mg is bonded in a 12-coordinate geometry to five Mg and five Al atoms. There are two shorter (3.11 Å) and one longer (3.22 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.89–3.07 Å. In the eleventh Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.16–3.29 Å. There are a spread of Mg–Al bond distances ranging from 2.90–3.11 Å. In the twelfth Mg site, Mg is bonded in a 1-coordinate geometry to seven Mg, five Al, and one Cl atom. There are a spread of Mg–Mg bond distances ranging from 3.09–3.20 Å. There are a spread of Mg–Al bond distances ranging from 2.97–3.23 Å. The Mg–Cl bond length is 3.07 Å. In the thirteenth Mg site, Mg is bonded in a 11-coordinate geometry to four Mg and seven Al atoms. The Mg–Mg bond length is 3.15 Å. There are a spread of Mg–Al bond distances ranging from 3.02–3.28 Å. In the fourteenth Mg site, Mg is bonded in a 2-coordinate geometry to five Mg and five Al atoms. There are a spread of Mg–Al bond distances ranging from 2.86–3.21 Å. In the fifteenth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. The Mg–Mg bond length is 3.24 Å. There are a spread of Mg–Al bond distances ranging from 2.88–3.33 Å. In the sixteenth Mg site, Mg is bonded in a distorted single-bond geometry to five Mg, four Al, and one Cl atom. There are a spread of Mg–Al bond distances ranging from 2.96–3.01 Å. The Mg–Cl bond length is 2.72 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.81 Å. In the second Al site, Al is bonded in a 9-coordinate geometry to five Mg and three Al atoms. There are one shorter (2.71 Å) and one longer (2.72 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are one shorter (2.69 Å) and one longer (2.74 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.74 Å. In the fifth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.66 Å) and one longer (2.74 Å) Al–Al bond lengths. In the sixth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. The Al–Al bond length is 2.81 Å. In the seventh Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. In the eighth Al site, Al is bonded in a 12-coordinate geometry to nine Mg and three Al atoms. There are a spread of Al–Al bond distances ranging from 2.69–2.82 Å. In the ninth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. There are one shorter (2.67 Å) and one longer (2.71 Å) Al–Al bond lengths. In the tenth Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. In the eleventh Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. In the twelfth Al site, Al is bonded in a 10-coordinate geometry to seven Mg and three Al atoms. Cl is bonded in a 3-coordinate geometry to five Mg atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Si9 by Materials Project

Mg5Si9 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 five Mg and eight Si atoms. There are a spread of Mg–Mg bond distances ranging from 2.90–3.21 Å. There are a spread of Mg–Si bond distances ranging from 2.67–3.21 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.87–3.11 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.71–2.92 Å. In the fourth Mg site, Mg is bonded in a 8-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.21 Å. In the fifth Mg site, Mg is bonded in a 7-coordinate geometry to one Mg and seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.01 Å. In the sixth 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 2.81–3.09 Å. In the seventh Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–2.92 Å. In the eighth Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.18 Å. In the ninth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.05 Å. In the tenth Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and ten Si atoms. There are a spread of Mg–Si bond distances ranging from 2.81–3.14 Å. There are eighteen inequivalent Si sites. In the first 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 2.49–2.87 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.86 Å. In the third 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 2.50–2.76 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. There are one shorter (2.43 Å) and one longer (2.50 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.45–2.78 Å. In the sixth Si site, Si is bonded in a 1-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.49–2.94 Å. In the seventh Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. There are one shorter (2.49 Å) and one longer (2.70 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. The Si–Si bond length is 2.48 Å. In the ninth Si site, Si is bonded in a 9-coordinate geometry to two Mg and seven Si atoms. There are a spread of Si–Si bond distances ranging from 2.57–2.77 Å. In the tenth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two Si atoms. Both Si–Si bond lengths are 2.71 Å. In the eleventh Si site, Si is bonded in a 9-coordinate geometry to four Mg and five Si atoms. There are a spread of Si–Si bond distances ranging from 2.46–2.64 Å. In the twelfth Si site, Si is bonded in a 10-coordinate geometry to five Mg and five Si atoms. The Si–Si bond length is 2.55 Å. In the thirteenth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fourteenth Si site, Si is bonded in a 11-coordinate geometry to four Mg and seven Si atoms. The Si–Si bond length is 2.86 Å. In the fifteenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. The Si–Si bond length is 2.51 Å. In the sixteenth Si site, Si is bonded in a 8-coordinate geometry to three Mg and five Si atoms. In the seventeenth Si site, Si is bonded in a 8-coordinate geometry to five Mg and three 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 six Mg and three Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg14BO15 by Materials Project

RbMg14BO15 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.47–2.80 Å. There are ten inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted see-saw-like geometry to four O atoms. There are two shorter (1.95 Å) and two longer (2.16 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 MgO6 octahedra, edges with six MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 1°. There are a spread of Mg–O bond distances ranging from 2.00–2.11 Å. In the third Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with two MgO6 octahedra, corners with four equivalent MgO5 square pyramids, an edgeedge with one MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 8–58°. There are a spread of Mg–O bond distances ranging from 2.11–2.50 Å. In the fourth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, and edges with five MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mg–O bond distances ranging from 2.08–2.21 Å. In the fifth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one MgO5 square pyramid, edges with four MgO6 octahedra, and edges with six MgO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Mg–O bond distances ranging from 1.97–2.28 Å. In the sixth Mg site, Mg is bonded in a distorted T-shaped geometry to three O atoms. There is one shorter (1.96 Å) and two longer (2.00 Å) Mg–O bond length. In the seventh Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with three MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with four MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Mg–O bond distances ranging from 2.05–2.09 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with four MgO5 square pyramids, edges with two equivalent MgO6 octahedra, and edges with four equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mg–O bond distances ranging from 2.16–2.21 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO5 square pyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.05–2.20 Å. In the tenth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with five MgO5 square pyramids, edges with five MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. There are a spread of Mg–O bond distances ranging from 2.01–2.20 Å. B is bonded in a distorted single-bond geometry to five O atoms. There are a spread of B–O bond distances ranging from 1.47–2.18 Å. There are eleven inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O site, O is bonded to one Rb and five Mg atoms to form ORbMg5 octahedra that share corners with two equivalent ORbMg5 octahedra, a cornercorner with one OMg5 square pyramid, corners with four OMg4B trigonal bipyramids, edges with four OMg6 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 2°. In the third O site, O is bonded to four Mg and one B atom to form distorted OMg4B trigonal bipyramids that share corners with two equivalent ORbMg5 octahedra, corners with two equivalent OMg4B trigonal bipyramids, edges with four OMg4B2 octahedra, and edges with four equivalent OMg5 square pyramids. The corner-sharing octahedral tilt angles are 8°. In the fourth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four equivalent OMg6 octahedra, a cornercorner with one OMg5 square pyramid, 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 4–25°. In the fifth O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share a cornercorner with one OMg6 octahedra, corners with four equivalent OMg5 square pyramids, edges with six ORbMg5 octahedra, and edges with two equivalent OMg4B trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the sixth O site, O is bonded to two equivalent Rb and three Mg atoms to form ORb2Mg3 trigonal bipyramids that share corners with three ORbMg5 octahedra, corners with two equivalent OMg5 square pyramids, corners with two equivalent ORb2Mg3 trigonal bipyramids, and edges with two equivalent OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–57°. In the seventh O site, O is bonded in a 5-coordinate geometry to five Mg atoms. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, a cornercorner with one ORb2Mg3 trigonal bipyramid, edges with eight ORbMg5 octahedra, and edges with four OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the ninth O site, O is bonded to four Mg and two equivalent B atoms to form OMg4B2 octahedra that share corners with four OMg6 octahedra, edges with six OMg6 octahedra, edges with two equivalent OMg5 square pyramids, and edges with two equivalent OMg4B trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O site, O is bonded in a 5-coordinate geometry to one Rb and four Mg atoms. In the eleventh O site, O is bonded to five Mg and one B atom to form OMg5B octahedra that share corners with four equivalent OMg5B octahedra, edges with seven ORbMg5 octahedra, edges with three OMg5 square pyramids, and an edgeedge with one OMg4B trigonal bipyramid. The corner-sharing octahedra tilt angles range from 3–11°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2(Mo3S4)5 by Materials Project

Th2(Mo3S4)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.78–3.01 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Th–S bond distances ranging from 2.77–3.00 Å. There are fifteen inequivalent Mo+2.13+ sites. In the first Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.59 Å. In the second Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the third Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the fourth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.60 Å. In the fifth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the sixth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the seventh Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the eighth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the ninth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the tenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.58 Å. In the eleventh Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. In the twelfth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the thirteenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.40–2.59 Å. In the fourteenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.41–2.61 Å. In the fifteenth Mo+2.13+ site, Mo+2.13+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.61 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the thirteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Th4+ and four Mo+2.13+ atoms. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.13+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms. In the seventeenth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms. In the eighteenth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Mo+2.13+ atoms. In the twentieth S2- site, S2- is bonded in a 4-coordinate geometry to one Th4+ and three Mo+2.13+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6(BiSe2)13 by Materials Project

Ba6(BiSe2)13 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.46 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.27–3.58 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.52 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.28–3.59 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.33–3.65 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Ba–Se bond distances ranging from 3.32–3.60 Å. There are thirteen inequivalent Bi+3.08+ sites. In the first Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Bi–Se bond distances ranging from 2.61–3.47 Å. In the second Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Bi–Se bond distances ranging from 2.93–3.04 Å. In the third Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Bi–Se bond distances ranging from 2.76–3.25 Å. In the fourth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Bi–Se bond distances ranging from 2.81–3.22 Å. In the fifth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Bi–Se bond distances ranging from 2.90–3.11 Å. In the sixth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Bi–Se bond distances ranging from 2.90–3.09 Å. In the seventh Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.84–3.11 Å. In the eighth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.81–3.13 Å. In the ninth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 3°. There are a spread of Bi–Se bond distances ranging from 2.75–3.48 Å. In the tenth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of distorted edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Bi–Se bond distances ranging from 2.76–3.47 Å. In the eleventh Bi+3.08+ site, Bi+3.08+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Bi–Se bond distances ranging from 2.65–3.54 Å. In the twelfth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Bi–Se bond distances ranging from 2.85–3.18 Å. In the thirteenth Bi+3.08+ site, Bi+3.08+ is bonded to six Se2- atoms to form a mixture of edge and corner-sharing BiSe6 octahedra. The corner-sharing octahedra tilt angles range from 2–57°. There are three shorter (2.95 Å) and three longer (3.00 Å) Bi–Se bond lengths. There are twenty-six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBi6 octahedra, corners with five SeBa2Bi3 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBi6 octahedra, and edges with four SeBa4Bi square pyramids. The corner-sharing octahedra tilt angles range from 8–44°. In the second Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share a cornercorner with one SeBaBi5 octahedra, corners with seven SeBi5 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, and edges with three SeBi5 square pyramids. The corner-sharing octahedral tilt angles are 46°. In the third Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form SeBaBi5 octahedra that share corners with three SeBa4Bi square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with four SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. In the fourth Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form SeBaBi5 octahedra that share a cornercorner with one SeBa4Bi square pyramid, corners with five SeBa2Bi3 trigonal bipyramids, edges with four SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. In the fifth Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share a cornercorner with one SeBaBi5 octahedra, corners with four SeBa2Bi3 square pyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 3°. In the sixth Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share a cornercorner with one SeBaBi5 octahedra, corners with six SeBa2Bi3 square pyramids, edges with two equivalent SeBaBi5 octahedra, edges with five SeBa2Bi3 square pyramids, and edges with four SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 2°. In the seventh Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, corners with three SeBa2Bi3 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–42°. In the eighth Se2- site, Se2- is bonded to two Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 trigonal bipyramids that share corners with three SeBaBi5 octahedra, a cornercorner with one SeBa2Bi3 square pyramid, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBaBi5 octahedra, edges with four SeBa4Bi square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 8–46°. In the ninth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Bi+3.08+ atom. In the tenth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with three SeBaBi5 octahedra, corners with six SeBa2Bi3 square pyramids, edges with two equivalent SeBi6 octahedra, edges with five SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–43°. In the eleventh Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Bi+3.08+ atoms. In the twelfth Se2- site, Se2- is bonded in a distorted T-shaped geometry to three Bi+3.08+ atoms. In the thirteenth Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Bi+3.08+ atom. In the fourteenth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form SeBa2Bi3 square pyramids that share corners with five SeBi5 square pyramids, corners with four SeBa2Bi3 trigonal bipyramids, edges with four SeBi6 octahedra, edges with four SeBa2Bi3 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. In the fifteenth Se2- site, Se2- is bonded to six Bi+3.08+ atoms to form SeBi6 octahedra that share corners with two equivalent SeBaBi5 octahedra, corners with two equivalent SeBa2Bi3 trigonal bipyramids, edges with five SeBi6 octahedra, edges with six SeBa2Bi3 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the sixteenth Se2- site, Se2- is bonded to five Bi+3.08+ atoms to form SeBi5 square pyramids that share corners with two equivalent SeBaBi5 octahedra, a cornercorner with one SeBa2Bi3 square pyramid, corners with two equivalent SeBa2Bi3 trigonal bipyramids, edges with five SeBi6 octahedra, edges with two equivalent SeBi5 square pyramids, and an edgeedge with one SeBa2Bi3 trigonal bipyramid. The corner-sharing octahedral tilt angles are 14°. In the seventeenth Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form distorted SeBaBi5 octahedra that share corners with two equivalent SeBi6 octahedra, corners with three SeBa2Bi3 trigonal bipyramids, edges with three SeBi6 octahedra, edges with six SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the eighteenth Se2- site, Se2- is bonded to one Ba2+ and five Bi+3.08+ atoms to form SeBaBi5 octahedra that share corners with three SeBi5 square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with four SeBi6 octahedra, edges with three SeBi5 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. In the nineteenth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with two equivalent SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with three SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. In the twentieth Se2- site, Se2- is bonded to two equivalent Ba2+ and three Bi+3.08+ atoms to form distorted SeBa2Bi3 square pyramids that share corners with four SeBa4Bi square pyramids, corners with three SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with two equivalent SeBa2Bi3 trigonal bipyramids. In the twenty-first Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share corners with two equivalent SeBa4Bi square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with three SeBa4Bi square pyramids, and edges with three SeBa2Bi3 trigonal bipyramids. In the twenty-second Se2- site, Se2- is bonded to four Ba2+ and one Bi+3.08+ atom to form distorted SeBa4Bi square pyramids that share corners with four SeBa2Bi3 square pyramids, corners with five SeBa2Bi3 trigonal bipyramids, edges with two equivalent SeBaBi5 octahedra, edges with four SeBa2Bi3 square pyramids, and edges with three SeBa2Bi3 trigonal bipyramids. In the twenty-third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Ba2+ and two equivalent Bi+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba3(Br2Cl)2 by Materials Project

Ba3(Br2Cl)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.12–3.19 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.75 Å. Both Ba–Cl bond lengths are 3.16 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.26–3.69 Å. There are a spread of Ba–Cl bond distances ranging from 3.13–3.19 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.69 Å. All Ba–Cl bond lengths are 3.20 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.27–3.74 Å. There are one shorter (3.16 Å) and one longer (3.17 Å) Ba–Cl bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.29–3.68 Å. All Ba–Cl bond lengths are 3.20 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.25–3.68 Å. There are two shorter (3.15 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the eighth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to six Br1- and three Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.24–3.68 Å. There are two shorter (3.15 Å) and one longer (3.23 Å) Ba–Cl bond lengths. In the ninth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to five Br1- and four Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.41–3.65 Å. There are a spread of Ba–Cl bond distances ranging from 3.15–3.20 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.62 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) Ba–Cl bond lengths. In the eleventh Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.63 Å. There are one shorter (3.13 Å) and one longer (3.26 Å) Ba–Cl bond lengths. In the twelfth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Ba–Br bond distances ranging from 3.23–3.61 Å. There are one shorter (3.14 Å) and one longer (3.26 Å) Ba–Cl bond lengths. There are sixteen inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the third Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fourth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the fifth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the sixth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the seventh Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the eighth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the ninth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the tenth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the eleventh Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the twelfth Br1- site, Br1- is bonded in a 5-coordinate geometry to five Ba2+ atoms. In the thirteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the fourteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the fifteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the sixteenth Br1- site, Br1- is bonded to four Ba2+ atoms to form distorted BrBa4 tetrahedra that share corners with two equivalent BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with three BrBa4 tetrahedra, corners with five ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with three BrBa4 tetrahedra, corners with five ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with two equivalent BrBa4 tetrahedra, corners with six ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share a cornercorner with one BrBa4 tetrahedra, corners with seven ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the fifth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share a cornercorner with one BrBa4 tetrahedra, corners with seven ClBa4 tetrahedra, and edges with two BrBa4 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, an edgeedge with one BrBa4 tetrahedra, and an edgeedge with one ClBa4 tetrahedra. In the seventh Cl1- site, Cl1- is bonded to four Ba2+ atoms to form ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, and edges with two ClBa4 tetrahedra. In the eighth Cl1- site, Cl1- is bonded to four Ba2+ atoms to form distorted ClBa4 tetrahedra that share corners with four BrBa4 tetrahedra, corners with four ClBa4 tetrahedra, an edgeedge with one BrBa4 tetrahedra, and an edgeedge with one ClBa4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4WO5 by Materials Project

Rb4WO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–2.98 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.08 Å. In the third Rb1+ site, Rb1+ is bonded to five O2- atoms to form distorted RbO5 square pyramids that share a cornercorner with one WO5 trigonal bipyramid and edges with two equivalent WO5 trigonal bipyramids. There are a spread of Rb–O bond distances ranging from 2.77–3.06 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.33 Å. In the fifth Rb1+ site, Rb1+ is bonded to six O2- atoms to form distorted RbO6 octahedra that share corners with four WO5 trigonal bipyramids and an edgeedge with one WO5 trigonal bipyramid. There are a spread of Rb–O bond distances ranging from 2.78–3.34 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.06 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.20 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.88–3.30 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.43 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.80–3.39 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.75–3.12 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Rb–O bond distances ranging from 2.83–3.49 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two equivalent RbO6 octahedra. The corner-sharing octahedra tilt angles range from 7–42°. There are a spread of W–O bond distances ranging from 1.88–1.96 Å. In the second W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share a cornercorner with one RbO6 octahedra and edges with two equivalent RbO5 square pyramids. The corner-sharing octahedral tilt angles are 20°. There are a spread of W–O bond distances ranging from 1.89–1.96 Å. In the third W6+ site, W6+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share a cornercorner with one RbO6 octahedra, a cornercorner with one RbO5 square pyramid, and an edgeedge with one RbO6 octahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of W–O bond distances ranging from 1.87–1.97 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four Rb1+ and one W6+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to four Rb1+ and one W6+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to six Rb1+ and one W6+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Fe4(P2O7)4 by Materials Project

Li5Fe4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Li–O bond distances ranging from 1.93–2.26 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.83–1.98 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.83–1.97 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one FeO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of Li–O bond distances ranging from 1.87–2.31 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–1.97 Å. In the sixth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.49 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.48 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.88–1.97 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.27 Å. There are eight inequivalent Fe+2.75+ sites. In the first Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the second Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.15 Å. In the third Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO5 square pyramid, a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.20 Å. In the fourth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO5 square pyramid, corners with six PO4 tetrahedra, an edgeedge with one LiO5 square pyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.97–2.16 Å. In the fifth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.21 Å. In the sixth Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.09–2.31 Å. In the seventh Fe+2.75+ site, Fe+2.75+ is bonded to five O2- atoms to form distorted FeO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, an edgeedge with one FeO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.09–2.27 Å. In the eighth Fe+2.75+ site, Fe+2.75+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 21–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedra tilt angles range from 22–45°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO5 square pyramid, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 30°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra, a cornercorner with one LiO5 square pyramid, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two FeO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There are

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tm2Si9B36C by Materials Project

Tm2B36Si7C(Si)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional and consists of four silicon molecules and one Tm2B36Si7C framework. In the Tm2B36Si7C framework, Tm3+ is bonded to twelve B+0.83- atoms to form corner-sharing TmB12 cuboctahedra. There are a spread of Tm–B bond distances ranging from 2.75–2.96 Å. There are twenty inequivalent B+0.83- sites. In the first B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.75–1.83 Å. In the second B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Tm3+ and six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the third B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Tm3+ and six B+0.83- atoms. There is two shorter (1.81 Å) and three longer (1.82 Å) B–B bond length. In the fourth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.69–1.82 Å. In the fifth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Tm3+ and six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.72–1.83 Å. In the sixth B+0.83- site, B+0.83- is bonded in a 7-coordinate geometry to one Tm3+ and six B+0.83- atoms. There are a spread of B–B bond distances ranging from 1.78–1.82 Å. In the seventh B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There is one shorter (1.74 Å) and two longer (1.75 Å) B–B bond length. The B–Si bond length is 1.95 Å. In the eighth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There is one shorter (1.75 Å) and two longer (1.77 Å) B–B bond length. The B–Si bond length is 1.95 Å. In the ninth B+0.83- site, B+0.83- is bonded in a distorted single-bond geometry to five B+0.83- and one C4- atom. There are a spread of B–B bond distances ranging from 1.79–1.87 Å. The B–C bond length is 1.63 Å. In the tenth B+0.83- site, B+0.83- is bonded in a distorted single-bond geometry to five B+0.83- and one C4- atom. There is two shorter (1.82 Å) and one longer (1.87 Å) B–B bond length. The B–C bond length is 1.62 Å. In the eleventh B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Tm3+, five B+0.83-, and one Si+3.11+ atom. There is one shorter (1.77 Å) and one longer (1.81 Å) B–B bond length. The B–Si bond length is 2.05 Å. In the twelfth B+0.83- site, B+0.83- is bonded in a 6-coordinate geometry to five B+0.83- and one Si+3.11+ atom. There is one shorter (1.78 Å) and one longer (1.80 Å) B–B bond length. The B–Si bond length is 2.02 Å. In the thirteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Tm3+, five B+0.83-, and one Si+3.11+ atom. There is one shorter (1.80 Å) and one longer (1.82 Å) B–B bond length. The B–Si bond length is 2.09 Å. In the fourteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Tm3+, five B+0.83-, and one Si+3.11+ atom. The B–B bond length is 1.79 Å. The B–Si bond length is 2.04 Å. In the fifteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to five B+0.83- and one Si+3.11+ atom. The B–B bond length is 1.78 Å. The B–Si bond length is 2.01 Å. In the sixteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Tm3+, five B+0.83-, and one Si+3.11+ atom. The B–B bond length is 1.80 Å. The B–Si bond length is 2.08 Å. In the seventeenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Tm3+, five B+0.83-, and one Si+3.11+ atom. The B–Si bond length is 2.04 Å. In the eighteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to two equivalent Tm3+, five B+0.83-, and one Si+3.11+ atom. The B–Si bond length is 2.10 Å. In the nineteenth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to one Tm3+, five B+0.83-, and one Si+3.11+ atom. The B–Si bond length is 2.05 Å. In the twentieth B+0.83- site, B+0.83- is bonded in a 1-coordinate geometry to two equivalent Tm3+, five B+0.83-, and one Si+3.11+ atom. The B–Si bond length is 2.10 Å. There are five inequivalent Si+3.11+ sites. In the first Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the second Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the third Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the fourth Si+3.11+ site, Si+3.11+ is bonded in a trigonal non-coplanar geometry to three B+0.83- atoms. In the fifth Si+3.11+ site, Si+3.11+ is bonded in a distorted tetrahedral geometry to three B+0.83- and one C4- atom. The Si–C bond length is 1.84 Å. C4- is bonded in a tetrahedral geometry to three B+0.83- and one Si+3.11+ atom.

36 MATERIALS SCIENCE↗