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DOE OSTI2020

Materials Data on Nd(ErS2)3 by Materials Project

Nd(ErS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Er–S bond distances ranging from 2.68–2.91 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Er–S bond distances ranging from 2.66–2.76 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.03 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the second S2- site, S2- is bonded to three Er3+ and one Nd3+ atom to form distorted SNdEr3 trigonal pyramids that share corners with two equivalent SNd2Er3 square pyramids, corners with four SNd2Er3 trigonal bipyramids, corners with four SNdEr3 trigonal pyramids, edges with three equivalent SNd2Er3 square pyramids, and edges with two equivalent SNd3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded to four Er3+ atoms to form distorted SEr4 trigonal pyramids that share corners with three equivalent SNd2Er3 square pyramids, corners with four equivalent SNd2Er3 trigonal bipyramids, corners with four SNdEr3 trigonal pyramids, an edgeedge with one SNd2Er3 trigonal bipyramid, and edges with two equivalent SEr4 trigonal pyramids. In the fourth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Nd3+ atoms to form distorted SNd2Er3 square pyramids that share corners with six SNd2Er3 trigonal bipyramids, corners with five SNdEr3 trigonal pyramids, edges with four equivalent SNd2Er3 square pyramids, edges with two SNd2Er3 trigonal bipyramids, and edges with three equivalent SNdEr3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent Nd3+ atoms to form distorted SNd2Er3 trigonal bipyramids that share corners with two equivalent SNd2Er3 square pyramids, corners with two equivalent SNd3Er2 trigonal bipyramids, corners with seven SNdEr3 trigonal pyramids, an edgeedge with one SNd2Er3 square pyramid, edges with five SNd2Er3 trigonal bipyramids, and an edgeedge with one SEr4 trigonal pyramid. In the sixth S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Nd3+ atoms to form distorted SNd3Er2 trigonal bipyramids that share corners with four equivalent SNd2Er3 square pyramids, corners with two equivalent SNd2Er3 trigonal bipyramids, a cornercorner with one SNdEr3 trigonal pyramid, an edgeedge with one SNd2Er3 square pyramid, edges with seven SNd2Er3 trigonal bipyramids, and edges with two equivalent SNdEr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoAgSn2 by Materials Project

HoAgSn2 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ho is bonded to four equivalent Ag and eight equivalent Sn atoms to form HoAg4Sn8 cuboctahedra that share corners with twelve equivalent HoAg4Sn8 cuboctahedra, edges with eight equivalent AgHo4Sn8 cuboctahedra, edges with sixteen equivalent SnHo4Ag4Sn4 cuboctahedra, faces with four equivalent AgHo4Sn8 cuboctahedra, faces with six equivalent HoAg4Sn8 cuboctahedra, and faces with eight equivalent SnHo4Ag4Sn4 cuboctahedra. All Ho–Ag bond lengths are 3.28 Å. All Ho–Sn bond lengths are 3.20 Å. Ag is bonded to four equivalent Ho and eight equivalent Sn atoms to form AgHo4Sn8 cuboctahedra that share corners with twelve equivalent AgHo4Sn8 cuboctahedra, edges with eight equivalent HoAg4Sn8 cuboctahedra, edges with sixteen equivalent SnHo4Ag4Sn4 cuboctahedra, faces with four equivalent HoAg4Sn8 cuboctahedra, faces with six equivalent AgHo4Sn8 cuboctahedra, and faces with eight equivalent SnHo4Ag4Sn4 cuboctahedra. All Ag–Sn bond lengths are 3.20 Å. Sn is bonded to four equivalent Ho, four equivalent Ag, and four equivalent Sn atoms to form distorted SnHo4Ag4Sn4 cuboctahedra that share corners with twelve equivalent SnHo4Ag4Sn4 cuboctahedra, edges with eight equivalent HoAg4Sn8 cuboctahedra, edges with eight equivalent AgHo4Sn8 cuboctahedra, edges with eight equivalent SnHo4Ag4Sn4 cuboctahedra, faces with four equivalent HoAg4Sn8 cuboctahedra, faces with four equivalent AgHo4Sn8 cuboctahedra, and faces with ten equivalent SnHo4Ag4Sn4 cuboctahedra. All Sn–Sn bond lengths are 3.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCeMg14 by Materials Project

LiMg14Ce crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Li is bonded to ten Mg and two equivalent Ce atoms to form LiCe2Mg10 cuboctahedra that share corners with six equivalent LiCe2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with sixteen MgLiCeMg10 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Li–Mg bond distances ranging from 3.19–3.30 Å. Both Li–Ce bond lengths are 3.21 Å. There are seven inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent CeLi2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgLiCeMg10 cuboctahedra, faces with two equivalent LiCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.17–3.26 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiCe2Mg10 cuboctahedra, corners with fourteen MgMg12 cuboctahedra, edges with eighteen MgCeMg11 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.25 Å. In the third Mg site, Mg is bonded to two equivalent Li, eight Mg, and two equivalent Ce atoms to form distorted MgLi2Ce2Mg8 cuboctahedra that share corners with eighteen MgMg12 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with fourteen MgLi2Ce2Mg8 cuboctahedra, faces with two equivalent LiCe2Mg10 cuboctahedra, faces with two equivalent CeLi2Mg10 cuboctahedra, and faces with sixteen MgLi2Ce2Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.27 Å. Both Mg–Ce bond lengths are 3.25 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with four equivalent LiCe2Mg10 cuboctahedra, corners with four equivalent CeLi2Mg10 cuboctahedra, corners with ten MgLi2Ce2Mg8 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.23 Å. In the fifth Mg site, Mg is bonded to one Li, ten Mg, and one Ce atom to form distorted MgLiCeMg10 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with fourteen MgMg12 cuboctahedra, a faceface with one LiCe2Mg10 cuboctahedra, a faceface with one CeLi2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.18–3.27 Å. The Mg–Ce bond length is 3.23 Å. In the sixth Mg site, Mg is bonded to one Li and eleven Mg atoms to form distorted MgLiMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one LiCe2Mg10 cuboctahedra, faces with three equivalent CeLi2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. Both Mg–Mg bond lengths are 3.22 Å. In the seventh Mg site, Mg is bonded to eleven Mg and one Ce atom to form MgCeMg11 cuboctahedra that share corners with eighteen MgCeMg11 cuboctahedra, edges with two equivalent CeLi2Mg10 cuboctahedra, edges with sixteen MgMg12 cuboctahedra, a faceface with one CeLi2Mg10 cuboctahedra, faces with three equivalent LiCe2Mg10 cuboctahedra, and faces with sixteen MgMg12 cuboctahedra. The Mg–Ce bond length is 3.24 Å. Ce is bonded to two equivalent Li and ten Mg atoms to form CeLi2Mg10 cuboctahedra that share corners with six equivalent CeLi2Mg10 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with two equivalent LiCe2Mg10 cuboctahedra, edges with sixteen MgCeMg11 cuboctahedra, faces with two equivalent LiCe2Mg10 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba5Na(GaSb3)2 by Materials Project

NaBa5(GaSb3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to six Sb+2.83- atoms to form NaSb6 octahedra that share corners with six equivalent BaSb6 octahedra, corners with two equivalent BaSb7 pentagonal bipyramids, corners with four equivalent GaSb4 tetrahedra, edges with two equivalent NaSb6 octahedra, faces with two equivalent BaSb6 octahedra, faces with two equivalent BaSb7 pentagonal bipyramids, and faces with two equivalent GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Na–Sb bond distances ranging from 3.40–3.54 Å. There are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six Sb+2.83- atoms to form BaSb6 octahedra that share corners with two equivalent BaSb6 octahedra, corners with three equivalent NaSb6 octahedra, a cornercorner with one BaSb7 pentagonal bipyramid, corners with two equivalent GaSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, edges with three GaSb4 tetrahedra, a faceface with one NaSb6 octahedra, and faces with two equivalent BaSb7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Ba–Sb bond distances ranging from 3.37–3.64 Å. In the second Ba2+ site, Ba2+ is bonded to seven Sb+2.83- atoms to form BaSb7 pentagonal bipyramids that share corners with two equivalent NaSb6 octahedra, corners with two equivalent BaSb6 octahedra, corners with six GaSb4 tetrahedra, edges with two equivalent BaSb7 pentagonal bipyramids, an edgeedge with one GaSb4 tetrahedra, faces with two equivalent NaSb6 octahedra, and faces with four equivalent BaSb6 octahedra. The corner-sharing octahedra tilt angles range from 44–50°. There are a spread of Ba–Sb bond distances ranging from 3.37–3.93 Å. In the third Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven Sb+2.83- atoms. There are a spread of Ba–Sb bond distances ranging from 3.67–3.98 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four Sb+2.83- atoms to form GaSb4 tetrahedra that share corners with four equivalent NaSb6 octahedra, corners with three equivalent BaSb7 pentagonal bipyramids, a cornercorner with one GaSb4 tetrahedra, edges with four equivalent BaSb6 octahedra, and an edgeedge with one GaSb4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are two shorter (2.78 Å) and two longer (2.83 Å) Ga–Sb bond lengths. In the second Ga3+ site, Ga3+ is bonded to four Sb+2.83- atoms to form GaSb4 tetrahedra that share corners with four equivalent BaSb6 octahedra, corners with three equivalent BaSb7 pentagonal bipyramids, a cornercorner with one GaSb4 tetrahedra, edges with two equivalent BaSb6 octahedra, an edgeedge with one BaSb7 pentagonal bipyramid, an edgeedge with one GaSb4 tetrahedra, and faces with two equivalent NaSb6 octahedra. The corner-sharing octahedra tilt angles range from 52–60°. There are a spread of Ga–Sb bond distances ranging from 2.75–3.00 Å. There are five inequivalent Sb+2.83- sites. In the first Sb+2.83- site, Sb+2.83- is bonded in a 9-coordinate geometry to eight Ba2+ and one Sb+2.83- atom. The Sb–Sb bond length is 2.93 Å. In the second Sb+2.83- site, Sb+2.83- is bonded in a 7-coordinate geometry to one Na1+, four Ba2+, and two Ga3+ atoms. In the third Sb+2.83- site, Sb+2.83- is bonded in a 9-coordinate geometry to two equivalent Na1+, five Ba2+, and two Ga3+ atoms. In the fourth Sb+2.83- site, Sb+2.83- is bonded in a 8-coordinate geometry to six Ba2+, one Ga3+, and one Sb+2.83- atom. In the fifth Sb+2.83- site, Sb+2.83- is bonded in a 9-coordinate geometry to two equivalent Na1+, six Ba2+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce(ErS2)3 by Materials Project

Ce(ErS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with three ErS6 octahedra, edges with two equivalent ErS6 octahedra, and edges with four equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Er–S bond distances ranging from 2.68–2.91 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with four equivalent ErS6 octahedra, and edges with two equivalent ErS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Er–S bond distances ranging from 2.65–2.76 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three equivalent ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, and edges with four equivalent ErS6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Er–S bond distances ranging from 2.65–2.78 Å. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.90–3.04 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Er3+ atoms. In the second S2- site, S2- is bonded to three Er3+ and one Ce3+ atom to form distorted SCeEr3 trigonal pyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with four SCe2Er3 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with three equivalent SCe2Er3 square pyramids, and edges with two equivalent SCe3Er2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Er3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 square pyramids that share corners with six SCe2Er3 trigonal bipyramids, corners with two equivalent SCeEr3 trigonal pyramids, edges with four equivalent SCe2Er3 square pyramids, edges with two SCe2Er3 trigonal bipyramids, and edges with three equivalent SCeEr3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Er3+ and two equivalent Ce3+ atoms to form distorted SCe2Er3 trigonal bipyramids that share corners with two equivalent SCe2Er3 square pyramids, corners with two equivalent SCe3Er2 trigonal bipyramids, corners with three equivalent SCeEr3 trigonal pyramids, an edgeedge with one SCe2Er3 square pyramid, and edges with five SCe2Er3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Er3+ and three equivalent Ce3+ atoms to form distorted SCe3Er2 trigonal bipyramids that share corners with four equivalent SCe2Er3 square pyramids, corners with two equivalent SCe2Er3 trigonal bipyramids, a cornercorner with one SCeEr3 trigonal pyramid, an edgeedge with one SCe2Er3 square pyramid, edges with seven SCe2Er3 trigonal bipyramids, and edges with two equivalent SCeEr3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb2Ga3(Fe7C)2 by Materials Project

Tb2Ga3(Fe7C)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Tb is bonded in a distorted bent 120 degrees geometry to six Fe, three Ga, and two equivalent C atoms. There are a spread of Tb–Fe bond distances ranging from 3.04–3.31 Å. There are two shorter (3.33 Å) and one longer (3.39 Å) Tb–Ga bond lengths. Both Tb–C bond lengths are 2.52 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded in a 1-coordinate geometry to one Tb, ten Fe, and three Ga atoms. There are a spread of Fe–Fe bond distances ranging from 2.31–2.77 Å. All Fe–Ga bond lengths are 2.67 Å. In the second Fe site, Fe is bonded to three equivalent Tb, seven Fe, and two equivalent Ga atoms to form distorted FeTb3Ga2Fe7 cuboctahedra that share corners with four equivalent FeTb3Ga2Fe7 cuboctahedra, corners with five GaTb2Fe10 cuboctahedra, corners with four equivalent CTb2Fe4 octahedra, an edgeedge with one FeTb3Ga2Fe7 cuboctahedra, edges with three GaTb2Fe10 cuboctahedra, a faceface with one FeTb3Ga2Fe7 cuboctahedra, faces with three GaTb2Fe10 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 63–69°. There are a spread of Fe–Fe bond distances ranging from 2.51–2.63 Å. Both Fe–Ga bond lengths are 2.51 Å. In the third Fe site, Fe is bonded in a single-bond geometry to three Fe, two Ga, and one C atom. The Fe–Fe bond length is 2.63 Å. There are one shorter (2.51 Å) and one longer (2.52 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.90 Å. In the fourth Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Tb, eight Fe, and two equivalent Ga atoms. Both Fe–Fe bond lengths are 2.50 Å. Both Fe–Ga bond lengths are 2.47 Å. In the fifth Fe site, Fe is bonded in a single-bond geometry to four Fe, two Ga, and one C atom. There are one shorter (2.45 Å) and one longer (2.46 Å) Fe–Ga bond lengths. The Fe–C bond length is 1.86 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded to two equivalent Tb and ten Fe atoms to form distorted GaTb2Fe10 cuboctahedra that share corners with four equivalent GaTb2Fe10 cuboctahedra, corners with six equivalent FeTb3Ga2Fe7 cuboctahedra, edges with two equivalent FeTb3Ga2Fe7 cuboctahedra, faces with two equivalent FeTb3Ga2Fe7 cuboctahedra, faces with four equivalent GaTb2Fe10 cuboctahedra, and faces with four equivalent CTb2Fe4 octahedra. In the second Ga site, Ga is bonded to two equivalent Tb and ten Fe atoms to form distorted GaTb2Fe10 cuboctahedra that share corners with two equivalent FeTb3Ga2Fe7 cuboctahedra, corners with four GaTb2Fe10 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, edges with two equivalent FeTb3Ga2Fe7 cuboctahedra, faces with two equivalent FeTb3Ga2Fe7 cuboctahedra, faces with four GaTb2Fe10 cuboctahedra, and faces with two equivalent CTb2Fe4 octahedra. The corner-sharing octahedral tilt angles are 45°. C is bonded to two equivalent Tb and four Fe atoms to form CTb2Fe4 octahedra that share corners with two equivalent GaTb2Fe10 cuboctahedra, corners with four equivalent FeTb3Ga2Fe7 cuboctahedra, corners with two equivalent CTb2Fe4 octahedra, faces with two equivalent FeTb3Ga2Fe7 cuboctahedra, and faces with four GaTb2Fe10 cuboctahedra. The corner-sharing octahedral tilt angles are 62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn2Fe3Sn3O16 by Materials Project

Li4Mn2Fe3Sn3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four SnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.76–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of Li–O bond distances ranging from 1.83–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four FeO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.07–2.13 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Sn+3.33+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with two equivalent OLiFeSn2 tetrahedra, corners with three OLiMnFeSn trigonal pyramids, and edges with two OLiMnFeSn trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sn+3.33+ atoms to form distorted OLiFeSn2 tetrahedra that share corners with two equivalent OLiMnSn2 tetrahedra and corners with four OLiMnFeSn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sn+3.33+ atom to form distorted OLiFe2Sn tetrahedra that share corners with two equivalent OLiMnFe2 tetrahedra and corners with three equivalent OLiFe2Sn trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom to form distorted OLiMnFeSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnFeSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnFeSn trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom to form distorted OLiMnFeSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnFeSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnFeSn trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Sn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sn+3.33+ atom to form distorted OLiFe2Sn trigonal pyramids that share corners with four OLiMnSn2 tetrahedra, corners with two OLiMnFeSn trigonal pyramids, and an edgeedge with one OLiMnFe2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnFe2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf3ScGa12 by Materials Project

ScHf3Ga12 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. Sc is bonded to twelve Ga atoms to form ScGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, corners with four equivalent HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf2Sc2Ga8 cuboctahedra, a faceface with one HfGa12 cuboctahedra, faces with four equivalent ScGa12 cuboctahedra, and faces with eight GaHf2Sc2Ga8 cuboctahedra. There are a spread of Sc–Ga bond distances ranging from 2.81–3.05 Å. There are three inequivalent Hf sites. In the first Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.05 Å. In the second Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with eight HfGa12 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with sixteen GaHf2Sc2Ga8 cuboctahedra, faces with five HfGa12 cuboctahedra, and faces with eight GaHf4Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.82–3.06 Å. In the third Hf site, Hf is bonded to twelve Ga atoms to form HfGa12 cuboctahedra that share corners with four equivalent ScGa12 cuboctahedra, corners with four equivalent HfGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with sixteen GaHf4Ga8 cuboctahedra, a faceface with one ScGa12 cuboctahedra, faces with four equivalent HfGa12 cuboctahedra, and faces with eight GaHf2Sc2Ga8 cuboctahedra. There are a spread of Hf–Ga bond distances ranging from 2.81–3.03 Å. There are eight inequivalent Ga sites. In the first Ga site, Ga is bonded to four Hf and eight Ga atoms to form distorted GaHf4Ga8 cuboctahedra that share corners with twelve GaHf4Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf2Sc2Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.81–2.99 Å. In the second Ga site, Ga is bonded to two equivalent Sc, two equivalent Hf, and eight Ga atoms to form distorted GaHf2Sc2Ga8 cuboctahedra that share corners with twelve GaHf4Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with eight GaHf2Sc2Ga8 cuboctahedra, faces with two equivalent ScGa12 cuboctahedra, faces with two equivalent HfGa12 cuboctahedra, and faces with ten GaHf2Sc2Ga8 cuboctahedra. There are a spread of Ga–Ga bond distances ranging from 2.81–2.95 Å. In the third Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. All Ga–Ga bond lengths are 2.94 Å. In the fourth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. All Ga–Ga bond lengths are 2.99 Å. In the fifth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Sc and eight Ga atoms. All Ga–Ga bond lengths are 2.98 Å. In the sixth Ga site, Ga is bonded in a distorted rectangular see-saw-like geometry to four equivalent Hf and eight Ga atoms. All Ga–Ga bond lengths are 2.97 Å. In the seventh Ga site, Ga is bonded to two equivalent Sc, two equivalent Hf, and eight Ga atoms to form GaHf2Sc2Ga8 cuboctahedra that share corners with twelve GaHf2Sc2Ga8 cuboctahedra, edges with four equivalent ScGa12 cuboctahedra, edges with four equivalent HfGa12 cuboctahedra, edges with eight GaHf4Ga8 cuboctahedra, faces with two equivalent ScGa12 cuboctahedra, faces with two equivalent HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.81 Å. In the eighth Ga site, Ga is bonded to four Hf and eight Ga atoms to form distorted GaHf4Ga8 cuboctahedra that share corners with twelve GaHf2Sc2Ga8 cuboctahedra, edges with eight HfGa12 cuboctahedra, edges with eight GaHf4Ga8 cuboctahedra, faces with four HfGa12 cuboctahedra, and faces with ten GaHf4Ga8 cuboctahedra. All Ga–Ga bond lengths are 2.81 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La(HoS2)3 by Materials Project

La(HoS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–51°. There are a spread of Ho–S bond distances ranging from 2.70–2.93 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ho–S bond distances ranging from 2.68–2.78 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four equivalent HoS6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Ho–S bond distances ranging from 2.66–2.80 Å. La3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of La–S bond distances ranging from 2.94–3.08 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the second S2- site, S2- is bonded to three Ho3+ and one La3+ atom to form distorted SLaHo3 trigonal pyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with four SLa2Ho3 trigonal bipyramids, corners with two equivalent SLaHo3 trigonal pyramids, edges with three equivalent SLa2Ho3 square pyramids, and edges with two equivalent SLa3Ho2 trigonal bipyramids. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Ho3+ atoms. In the fourth S2- site, S2- is bonded to three equivalent Ho3+ and two equivalent La3+ atoms to form distorted SLa2Ho3 square pyramids that share corners with six SLa2Ho3 trigonal bipyramids, corners with two equivalent SLaHo3 trigonal pyramids, edges with four equivalent SLa2Ho3 square pyramids, edges with two SLa2Ho3 trigonal bipyramids, and edges with three equivalent SLaHo3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent La3+ atoms to form distorted SLa2Ho3 trigonal bipyramids that share corners with two equivalent SLa2Ho3 square pyramids, corners with two equivalent SLa3Ho2 trigonal bipyramids, corners with three equivalent SLaHo3 trigonal pyramids, an edgeedge with one SLa2Ho3 square pyramid, and edges with five SLa2Ho3 trigonal bipyramids. In the sixth S2- site, S2- is bonded to two equivalent Ho3+ and three equivalent La3+ atoms to form distorted SLa3Ho2 trigonal bipyramids that share corners with four equivalent SLa2Ho3 square pyramids, corners with two equivalent SLa2Ho3 trigonal bipyramids, a cornercorner with one SLaHo3 trigonal pyramid, an edgeedge with one SLa2Ho3 square pyramid, edges with seven SLa2Ho3 trigonal bipyramids, and edges with two equivalent SLaHo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg5Bi by Materials Project

Mg5Bi crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg12 cuboctahedra, edges with fourteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.27 Å. Both Mg–Bi bond lengths are 3.27 Å. In the second Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are three shorter (3.25 Å) and three longer (3.27 Å) Mg–Mg bond lengths. All Mg–Bi bond lengths are 3.25 Å. In the third Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg12 cuboctahedra, edges with fourteen MgMg9Bi3 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.23–3.27 Å. Both Mg–Bi bond lengths are 3.27 Å. In the fourth Mg site, Mg is bonded to ten Mg and two equivalent Bi atoms to form distorted MgMg10Bi2 cuboctahedra that share corners with eighteen MgMg10Bi2 cuboctahedra, edges with four equivalent BiMg12 cuboctahedra, edges with fourteen MgMg9Bi3 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Mg bond lengths are 3.27 Å. Both Mg–Bi bond lengths are 3.27 Å. In the fifth Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Bi bond lengths are 3.25 Å. In the sixth Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. There are three shorter (3.25 Å) and six longer (3.27 Å) Mg–Mg bond lengths. All Mg–Bi bond lengths are 3.25 Å. In the seventh Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Mg bond lengths are 3.25 Å. All Mg–Bi bond lengths are 3.25 Å. In the eighth Mg site, Mg is bonded to nine Mg and three equivalent Bi atoms to form distorted MgMg9Bi3 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with eighteen MgMg10Bi2 cuboctahedra, faces with four equivalent BiMg12 cuboctahedra, and faces with sixteen MgMg10Bi2 cuboctahedra. All Mg–Bi bond lengths are 3.25 Å. Bi is bonded to twelve Mg atoms to form BiMg12 cuboctahedra that share corners with six equivalent BiMg12 cuboctahedra, corners with twelve MgMg9Bi3 cuboctahedra, edges with six equivalent BiMg12 cuboctahedra, edges with twelve MgMg10Bi2 cuboctahedra, and faces with twenty MgMg10Bi2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrMg6Zr by Materials Project

SrMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr is bonded to twelve Mg atoms to form SrMg12 cuboctahedra that share corners with four equivalent SrMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Zr2 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with four equivalent MgSr2Mg8Zr2 cuboctahedra, and faces with four equivalent ZrMg12 cuboctahedra. There are a spread of Sr–Mg bond distances ranging from 3.29–3.50 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Sr, eight Mg, and two equivalent Zr atoms to form distorted MgSr2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgSr2Mg8Zr2 cuboctahedra, edges with four equivalent SrMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, faces with two equivalent SrMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with six equivalent MgSr2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.29–3.35 Å. There are one shorter (3.28 Å) and one longer (3.31 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Zr atoms. There are one shorter (3.02 Å) and one longer (3.03 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.18 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.23 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Sr, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.20 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent SrMg12 cuboctahedra, edges with eight equivalent MgSr2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent SrMg12 cuboctahedra, and faces with four equivalent MgSr2Mg8Zr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with ten LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–13°. There are a spread of Li–O bond distances ranging from 2.11–2.41 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 2.02–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with two CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Li–O bond distances ranging from 2.08–2.19 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with two MnO6 octahedra, edges with four equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Li–O bond distances ranging from 2.08–2.39 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with four equivalent MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–12°. There are a spread of Li–O bond distances ranging from 1.99–2.27 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–12°. There are a spread of Li–O bond distances ranging from 2.02–2.27 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–O bond distances ranging from 1.82–2.06 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are a spread of Mn–O bond distances ranging from 1.95–2.22 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Co–O bond distances ranging from 1.73–2.23 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Co–O bond distances ranging from 1.91–2.20 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Co–O bond distances ranging from 1.92–2.20 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. In the second O2- site, O2- is bonded to five Li1+ and one Co+2.67+ atom to form distorted OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the third O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the seventh O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the ninth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eleventh O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.67+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the twelfth O2- site, O2- is bonded to five Li1+ and one Mn+4.50+ atom to form OLi5Mn octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 2–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg6Mo by Materials Project

NaMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Na is bonded to twelve Mg atoms to form NaMg12 cuboctahedra that share corners with four equivalent NaMg12 cuboctahedra, corners with eight equivalent MoMg12 cuboctahedra, edges with eight equivalent MgNa2Mg8Mo2 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with four equivalent MgNa2Mg8Mo2 cuboctahedra, and faces with four equivalent MoMg12 cuboctahedra. There are a spread of Na–Mg bond distances ranging from 3.13–3.30 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Na, eight Mg, and two equivalent Mo atoms to form distorted MgNa2Mg8Mo2 cuboctahedra that share corners with twelve equivalent MgNa2Mg8Mo2 cuboctahedra, edges with four equivalent NaMg12 cuboctahedra, edges with four equivalent MoMg12 cuboctahedra, faces with two equivalent NaMg12 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with six equivalent MgNa2Mg8Mo2 cuboctahedra. There are two shorter (3.09 Å) and six longer (3.12 Å) Mg–Mg bond lengths. There are one shorter (3.13 Å) and one longer (3.15 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, eight Mg, and two equivalent Mo atoms. There are two shorter (2.87 Å) and two longer (3.41 Å) Mg–Mg bond lengths. Both Mg–Mo bond lengths are 2.98 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Na, eight Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.96 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Na, eight Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.97 Å. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with eight equivalent NaMg12 cuboctahedra, edges with eight equivalent MgNa2Mg8Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, faces with four equivalent NaMg12 cuboctahedra, and faces with four equivalent MgNa2Mg8Mo2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Li–O bond distances ranging from 2.00–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.15–2.21 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with five CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Li–O bond distances ranging from 2.13–2.26 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one MnO6 octahedra, edges with five CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.01–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 2.08–2.21 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with five CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are a spread of Li–O bond distances ranging from 2.07–2.24 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–10°. There are a spread of Li–O bond distances ranging from 2.07–2.28 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Li–O bond distances ranging from 2.02–2.22 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.93–2.19 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. There are a spread of Mn–O bond distances ranging from 1.95–2.23 Å. There are five inequivalent Co+2.80+ sites. In the first Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Co–O bond distances ranging from 1.93–2.13 Å. In the second Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.95–2.11 Å. In the third Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.74–2.26 Å. In the fourth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Co–O bond distances ranging from 1.95–2.11 Å. In the fifth Co+2.80+ site, Co+2.80+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Co–O bond distances ranging from 1.74–2.25 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form OLi3Mn2Co octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the third O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the eighth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eleventh O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twelfth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the fourteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn+4.50+, and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the sixteenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form a mixture of edge and corner-sharing OLi5Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd(HoS2)3 by Materials Project

Nd(HoS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to seven S2- atoms to form distorted HoS7 pentagonal bipyramids that share corners with three HoS6 octahedra, edges with two equivalent HoS6 octahedra, and edges with four equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–51°. There are a spread of Ho–S bond distances ranging from 2.69–2.92 Å. In the second Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, a cornercorner with one HoS7 pentagonal bipyramid, edges with four equivalent HoS6 octahedra, and edges with two equivalent HoS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ho–S bond distances ranging from 2.66–2.77 Å. In the third Ho3+ site, Ho3+ is bonded to six S2- atoms to form HoS6 octahedra that share corners with three equivalent HoS6 octahedra, corners with two equivalent HoS7 pentagonal bipyramids, and edges with four equivalent HoS6 octahedra. The corner-sharing octahedra tilt angles range from 57–60°. There are a spread of Ho–S bond distances ranging from 2.65–2.78 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.89–3.03 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Ho3+ atoms. In the second S2- site, S2- is bonded to three Ho3+ and one Nd3+ atom to form distorted SNdHo3 trigonal pyramids that share corners with two equivalent SNd2Ho3 square pyramids, corners with four SNd2Ho3 trigonal bipyramids, corners with four SNdHo3 trigonal pyramids, edges with three equivalent SNd2Ho3 square pyramids, and edges with two equivalent SNd3Ho2 trigonal bipyramids. In the third S2- site, S2- is bonded to four Ho3+ atoms to form distorted SHo4 trigonal pyramids that share corners with three equivalent SNd2Ho3 square pyramids, corners with four equivalent SNd2Ho3 trigonal bipyramids, corners with four SNdHo3 trigonal pyramids, an edgeedge with one SNd2Ho3 trigonal bipyramid, and edges with two equivalent SHo4 trigonal pyramids. In the fourth S2- site, S2- is bonded to three equivalent Ho3+ and two equivalent Nd3+ atoms to form distorted SNd2Ho3 square pyramids that share corners with six SNd2Ho3 trigonal bipyramids, corners with five SNdHo3 trigonal pyramids, edges with four equivalent SNd2Ho3 square pyramids, edges with two SNd2Ho3 trigonal bipyramids, and edges with three equivalent SNdHo3 trigonal pyramids. In the fifth S2- site, S2- is bonded to three Ho3+ and two equivalent Nd3+ atoms to form distorted SNd2Ho3 trigonal bipyramids that share corners with two equivalent SNd2Ho3 square pyramids, corners with two equivalent SNd3Ho2 trigonal bipyramids, corners with seven SNdHo3 trigonal pyramids, an edgeedge with one SNd2Ho3 square pyramid, edges with five SNd2Ho3 trigonal bipyramids, and an edgeedge with one SHo4 trigonal pyramid. In the sixth S2- site, S2- is bonded to two equivalent Ho3+ and three equivalent Nd3+ atoms to form distorted SNd3Ho2 trigonal bipyramids that share corners with four equivalent SNd2Ho3 square pyramids, corners with two equivalent SNd2Ho3 trigonal bipyramids, a cornercorner with one SNdHo3 trigonal pyramid, an edgeedge with one SNd2Ho3 square pyramid, edges with seven SNd2Ho3 trigonal bipyramids, and edges with two equivalent SNdHo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCo2Sn4O11 by Materials Project

BaCo2Sn4O11 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with six equivalent BaO12 cuboctahedra, edges with two equivalent CoO6 octahedra, edges with four SnO6 octahedra, edges with three equivalent CoO5 trigonal bipyramids, and faces with six equivalent SnO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.93–3.11 Å. There are two inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to five O2- atoms to form CoO5 trigonal bipyramids that share corners with two equivalent CoO6 octahedra, corners with ten SnO6 octahedra, and edges with three equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 42–60°. There are a spread of Co–O bond distances ranging from 1.98–2.47 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with two equivalent CoO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, and edges with four SnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (2.11 Å) and two longer (2.13 Å) Co–O bond lengths. There are three inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form distorted SnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent CoO5 trigonal bipyramids, faces with three equivalent BaO12 cuboctahedra, and a faceface with one SnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Sn–O bond distances ranging from 2.05–2.19 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with two equivalent CoO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Sn–O bond distances ranging from 2.07–2.12 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with four equivalent SnO6 octahedra, corners with two equivalent CoO5 trigonal bipyramids, edges with two equivalent BaO12 cuboctahedra, edges with two equivalent CoO6 octahedra, and edges with two equivalent SnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–55°. There are four shorter (2.08 Å) and two longer (2.12 Å) Sn–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Co2+, and two equivalent Sn4+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ba2+, one Co2+, and two equivalent Sn4+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Co2+ and two Sn4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Sn4+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Co2+, and two Sn4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Co2+, and two Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaMg6Zr by Materials Project

BaMg6Zr crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba is bonded to twelve Mg atoms to form BaMg12 cuboctahedra that share corners with four equivalent BaMg12 cuboctahedra, corners with eight equivalent ZrMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Zr2 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with four equivalent MgBa2Mg8Zr2 cuboctahedra, and faces with four equivalent ZrMg12 cuboctahedra. There are a spread of Ba–Mg bond distances ranging from 3.38–3.58 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ba, eight Mg, and two equivalent Zr atoms to form distorted MgBa2Mg8Zr2 cuboctahedra that share corners with twelve equivalent MgBa2Mg8Zr2 cuboctahedra, edges with four equivalent BaMg12 cuboctahedra, edges with four equivalent ZrMg12 cuboctahedra, faces with two equivalent BaMg12 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, and faces with six equivalent MgBa2Mg8Zr2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.34–3.39 Å. There are one shorter (3.37 Å) and one longer (3.39 Å) Mg–Zr bond lengths. In the second Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Zr atoms. There are one shorter (3.00 Å) and one longer (3.02 Å) Mg–Mg bond lengths. Both Mg–Zr bond lengths are 3.16 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.20 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to two equivalent Ba, six Mg, and two equivalent Zr atoms. Both Mg–Zr bond lengths are 3.18 Å. Zr is bonded to twelve Mg atoms to form ZrMg12 cuboctahedra that share corners with four equivalent ZrMg12 cuboctahedra, corners with eight equivalent BaMg12 cuboctahedra, edges with eight equivalent MgBa2Mg8Zr2 cuboctahedra, faces with two equivalent ZrMg12 cuboctahedra, faces with four equivalent BaMg12 cuboctahedra, and faces with four equivalent MgBa2Mg8Zr2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb5Mg by Materials Project

MgTb5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Tb atoms to form MgTb12 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with six equivalent MgTb12 cuboctahedra, edges with twelve TbTb10Mg2 cuboctahedra, and faces with twenty TbTb10Mg2 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.56 Å) Mg–Tb bond lengths. There are eight inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.44–3.63 Å. In the second Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb9Mg3 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.44–3.63 Å. In the third Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are a spread of Tb–Tb bond distances ranging from 3.44–3.63 Å. In the fourth Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are one shorter (3.44 Å) and three longer (3.56 Å) Tb–Tb bond lengths. In the fifth Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. All Tb–Mg bond lengths are 3.56 Å. There are a spread of Tb–Tb bond distances ranging from 3.44–3.56 Å. In the sixth Tb site, Tb is bonded to two equivalent Mg and ten Tb atoms to form distorted TbTb10Mg2 cuboctahedra that share corners with eighteen TbTb10Mg2 cuboctahedra, edges with four equivalent MgTb12 cuboctahedra, edges with fourteen TbTb9Mg3 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. There are one shorter (3.44 Å) and one longer (3.51 Å) Tb–Tb bond lengths. In the seventh Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. All Tb–Mg bond lengths are 3.56 Å. There are one shorter (3.44 Å) and three longer (3.56 Å) Tb–Tb bond lengths. In the eighth Tb site, Tb is bonded to three equivalent Mg and nine Tb atoms to form TbTb9Mg3 cuboctahedra that share corners with six equivalent MgTb12 cuboctahedra, corners with twelve TbTb9Mg3 cuboctahedra, edges with eighteen TbTb10Mg2 cuboctahedra, faces with four equivalent MgTb12 cuboctahedra, and faces with sixteen TbTb10Mg2 cuboctahedra. All Tb–Mg bond lengths are 3.56 Å. The Tb–Tb bond length is 3.51 Å.

36 MATERIALS SCIENCE↗