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Materials Data on RbMg6Mo by Materials Project

RbMg6Mo crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with eight equivalent MoMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8Mo2 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with four equivalent MgRb2Mg8Mo2 cuboctahedra, and faces with four equivalent MoMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.47–3.57 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb, eight Mg, and two equivalent Mo atoms to form MgRb2Mg8Mo2 cuboctahedra that share corners with twelve equivalent MgRb2Mg8Mo2 cuboctahedra, edges with four equivalent RbMg12 cuboctahedra, edges with four equivalent MoMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with six equivalent MgRb2Mg8Mo2 cuboctahedra. There are six shorter (3.25 Å) and two longer (3.26 Å) Mg–Mg bond lengths. There are one shorter (3.46 Å) and one longer (3.47 Å) Mg–Mo bond lengths. In the second Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Rb, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.90 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.90 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, four equivalent Mg, and two equivalent Mo atoms. Both Mg–Mo bond lengths are 2.90 Å. Mo is bonded to twelve Mg atoms to form distorted MoMg12 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with eight equivalent RbMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, faces with four equivalent RbMg12 cuboctahedra, and faces with four equivalent MgRb2Mg8Mo2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2MgS4 by Materials Project

MgY2S4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Mg2+ is bonded to six S2- atoms to form MgS6 octahedra that share corners with three equivalent YS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent MgS6 octahedra, edges with three equivalent YS6 octahedra, and edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Mg–S bond distances ranging from 2.55–2.65 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent MgS6 octahedra, corners with four equivalent YS6 octahedra, edges with three equivalent MgS6 octahedra, edges with three equivalent YS6 octahedra, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 17–67°. There are a spread of Y–S bond distances ranging from 2.72–3.05 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent MgS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with three equivalent MgS6 octahedra, and edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–54°. There are a spread of Y–S bond distances ranging from 2.71–2.77 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to one Mg2+ and four Y3+ atoms to form distorted SY4Mg trigonal bipyramids that share corners with eight SY3Mg2 square pyramids, corners with five equivalent SY3Mg tetrahedra, edges with four SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with two equivalent SY4Mg trigonal bipyramids. In the second S2- site, S2- is bonded to two equivalent Mg2+ and three Y3+ atoms to form SY3Mg2 square pyramids that share corners with two equivalent SY3Mg2 square pyramids, corners with two equivalent SY3Mg tetrahedra, corners with six equivalent SY4Mg trigonal bipyramids, edges with five SY3Mg2 square pyramids, edges with two equivalent SY3Mg tetrahedra, and an edgeedge with one SY4Mg trigonal bipyramid. In the third S2- site, S2- is bonded to two equivalent Mg2+ and three Y3+ atoms to form SY3Mg2 square pyramids that share corners with two equivalent SY3Mg2 square pyramids, corners with five equivalent SY3Mg tetrahedra, corners with two equivalent SY4Mg trigonal bipyramids, edges with five SY3Mg2 square pyramids, an edgeedge with one SY3Mg tetrahedra, and edges with three equivalent SY4Mg trigonal bipyramids. In the fourth S2- site, S2- is bonded to one Mg2+ and three Y3+ atoms to form distorted SY3Mg tetrahedra that share corners with seven SY3Mg2 square pyramids, corners with two equivalent SY3Mg tetrahedra, corners with five equivalent SY4Mg trigonal bipyramids, edges with three SY3Mg2 square pyramids, and an edgeedge with one SY4Mg trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrGdCuS3 by Materials Project

SrGdCuS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded to seven S2- atoms to form distorted SrS7 pentagonal bipyramids that share corners with six equivalent GdS6 octahedra, corners with three equivalent CuS4 tetrahedra, edges with four equivalent GdS6 octahedra, edges with two equivalent SrS7 pentagonal bipyramids, edges with three equivalent CuS4 tetrahedra, and faces with two equivalent SrS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 21–70°. There are a spread of Sr–S bond distances ranging from 3.01–3.24 Å. Gd3+ is bonded to six S2- atoms to form GdS6 octahedra that share corners with two equivalent GdS6 octahedra, corners with six equivalent SrS7 pentagonal bipyramids, edges with two equivalent GdS6 octahedra, edges with four equivalent SrS7 pentagonal bipyramids, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 42°. There are a spread of Gd–S bond distances ranging from 2.74–2.79 Å. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with three equivalent SrS7 pentagonal bipyramids, corners with two equivalent CuS4 tetrahedra, edges with four equivalent GdS6 octahedra, and edges with three equivalent SrS7 pentagonal bipyramids. There are two shorter (2.32 Å) and two longer (2.40 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Sr2+, two equivalent Gd3+, and one Cu1+ atom. In the second S2- site, S2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and two equivalent Cu1+ atoms to form distorted SSr2Gd2Cu2 octahedra that share corners with two equivalent SSr2Gd2Cu2 octahedra, corners with four equivalent SSr2Gd2Cu square pyramids, edges with two equivalent SSr2Gd2Cu2 octahedra, and edges with three equivalent SSr2Gd2Cu square pyramids. The corner-sharing octahedral tilt angles are 6°. In the third S2- site, S2- is bonded to two equivalent Sr2+, two equivalent Gd3+, and one Cu1+ atom to form distorted SSr2Gd2Cu square pyramids that share corners with four equivalent SSr2Gd2Cu2 octahedra, edges with three equivalent SSr2Gd2Cu2 octahedra, and edges with two equivalent SSr2Gd2Cu square pyramids. The corner-sharing octahedra tilt angles range from 47–85°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg6CdIn by Materials Project

Mg6CdIn is Uranium Silicide-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent In atoms to form distorted MgMg8Cd2In2 cuboctahedra that share corners with four equivalent CdMg12 cuboctahedra, corners with fourteen equivalent MgMg8Cd2In2 cuboctahedra, edges with two equivalent CdMg12 cuboctahedra, edges with four equivalent InMg12 cuboctahedra, edges with twelve MgMg8Cd2In2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, faces with two equivalent InMg12 cuboctahedra, and faces with sixteen MgMg8Cd2In2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.18 Å. Both Mg–Cd bond lengths are 3.16 Å. Both Mg–In bond lengths are 3.18 Å. In the second Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent In atoms to form distorted MgMg8Cd2In2 cuboctahedra that share corners with four equivalent InMg12 cuboctahedra, corners with fourteen MgMg8Cd2In2 cuboctahedra, edges with two equivalent InMg12 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with twelve MgMg8Cd2In2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, faces with two equivalent InMg12 cuboctahedra, and faces with sixteen MgMg8Cd2In2 cuboctahedra. There are two shorter (3.15 Å) and two longer (3.18 Å) Mg–Mg bond lengths. Both Mg–Cd bond lengths are 3.17 Å. Both Mg–In bond lengths are 3.16 Å. In the third Mg site, Mg is bonded to eight Mg, two equivalent Cd, and two equivalent In atoms to form distorted MgMg8Cd2In2 cuboctahedra that share corners with four equivalent InMg12 cuboctahedra, corners with fourteen MgMg8Cd2In2 cuboctahedra, edges with two equivalent InMg12 cuboctahedra, edges with four equivalent CdMg12 cuboctahedra, edges with twelve MgMg8Cd2In2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, faces with two equivalent InMg12 cuboctahedra, and faces with sixteen MgMg8Cd2In2 cuboctahedra. Both Mg–Cd bond lengths are 3.17 Å. Both Mg–In bond lengths are 3.16 Å. Cd is bonded to twelve Mg atoms to form CdMg12 cuboctahedra that share corners with six equivalent CdMg12 cuboctahedra, corners with twelve equivalent MgMg8Cd2In2 cuboctahedra, edges with eighteen MgMg8Cd2In2 cuboctahedra, faces with two equivalent CdMg12 cuboctahedra, faces with six equivalent InMg12 cuboctahedra, and faces with twelve MgMg8Cd2In2 cuboctahedra. In is bonded to twelve Mg atoms to form InMg12 cuboctahedra that share corners with six equivalent InMg12 cuboctahedra, corners with twelve MgMg8Cd2In2 cuboctahedra, edges with eighteen MgMg8Cd2In2 cuboctahedra, faces with two equivalent InMg12 cuboctahedra, faces with six equivalent CdMg12 cuboctahedra, and faces with twelve MgMg8Cd2In2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti4Cr4NiO18 by Materials Project

Li4Ti4Cr4NiO18 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two equivalent NiO6 octahedra, corners with three equivalent TiO6 octahedra, an edgeedge with one TiO6 octahedra, an edgeedge with one NiO6 octahedra, edges with two equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 14–70°. There are a spread of Li–O bond distances ranging from 2.10–2.14 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.15–2.44 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with three equivalent LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent CrO6 octahedra and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ti–O bond distances ranging from 1.92–2.14 Å. There are two inequivalent Cr+3.50+ sites. In the first Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with four equivalent TiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Cr–O bond distances ranging from 2.00–2.15 Å. In the second Cr+3.50+ site, Cr+3.50+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 52°. There are a spread of Cr–O bond distances ranging from 1.93–2.02 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent LiO5 trigonal bipyramids, edges with two equivalent NiO6 octahedra, edges with four equivalent CrO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are four shorter (1.93 Å) and two longer (2.30 Å) Ni–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+, one Cr+3.50+, and two equivalent Ni2+ atoms to form OLi2CrNi2 square pyramids that share corners with two equivalent OLi2CrNi2 square pyramids, a cornercorner with one OLi2Cr3 trigonal bipyramid, and edges with three equivalent OLi2CrNi2 square pyramids. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ti4+ and two equivalent Cr+3.50+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cr+3.50+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Cr+3.50+ and one Ni2+ atom. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Ti4+ atoms to form distorted OLi2Ti3 trigonal bipyramids that share corners with two equivalent OLi2Cr3 trigonal bipyramids and edges with three OLi2Ti3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and three Cr+3.50+ atoms to form distorted OLi2Cr3 trigonal bipyramids that share a cornercorner with one OLi2CrNi2 square pyramid, corners with two equivalent OLi2Ti3 trigonal bipyramids, and edges with three OLi2Ti3 trigonal bipyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one Cr+3.50+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy5Mg by Materials Project

MgDy5 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to twelve Dy atoms to form MgDy12 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with six equivalent MgDy12 cuboctahedra, edges with twelve DyDy10Mg2 cuboctahedra, and faces with twenty DyDy10Mg2 cuboctahedra. There are six shorter (3.44 Å) and six longer (3.54 Å) Mg–Dy bond lengths. There are nine inequivalent Dy sites. In the first Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the second Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the third Dy site, Dy is bonded to three equivalent Mg and nine Dy atoms to form DyDy9Mg3 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with eighteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.54 Å. In the fourth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are one shorter (3.42 Å) and one longer (3.49 Å) Dy–Dy bond lengths. In the fifth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the sixth Dy site, Dy is bonded to three equivalent Mg and nine Dy atoms to form DyDy9Mg3 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with eighteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. All Dy–Mg bond lengths are 3.54 Å. There are one shorter (3.49 Å) and three longer (3.54 Å) Dy–Dy bond lengths. In the seventh Dy site, Dy is bonded to three equivalent Mg and nine Dy atoms to form DyDy9Mg3 cuboctahedra that share corners with six equivalent MgDy12 cuboctahedra, corners with twelve DyDy9Mg3 cuboctahedra, edges with eighteen DyDy10Mg2 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. All Dy–Mg bond lengths are 3.54 Å. The Dy–Dy bond length is 3.42 Å. In the eighth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. Both Dy–Mg bond lengths are 3.44 Å. There are a spread of Dy–Dy bond distances ranging from 3.42–3.61 Å. In the ninth Dy site, Dy is bonded to two equivalent Mg and ten Dy atoms to form DyDy10Mg2 cuboctahedra that share corners with eighteen DyDy10Mg2 cuboctahedra, edges with four equivalent MgDy12 cuboctahedra, edges with fourteen DyDy9Mg3 cuboctahedra, faces with four equivalent MgDy12 cuboctahedra, and faces with sixteen DyDy10Mg2 cuboctahedra. There are two shorter (3.51 Å) and one longer (3.61 Å) Dy–Dy bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbMg6W by Materials Project

RbMg6W crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Rb is bonded to twelve Mg atoms to form RbMg12 cuboctahedra that share corners with four equivalent RbMg12 cuboctahedra, corners with eight equivalent WMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8W2 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with four equivalent MgRb2Mg8W2 cuboctahedra, and faces with four equivalent WMg12 cuboctahedra. There are a spread of Rb–Mg bond distances ranging from 3.37–3.54 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Rb, eight Mg, and two equivalent W atoms to form distorted MgRb2Mg8W2 cuboctahedra that share corners with twelve equivalent MgRb2Mg8W2 cuboctahedra, edges with four equivalent RbMg12 cuboctahedra, edges with four equivalent WMg12 cuboctahedra, faces with two equivalent RbMg12 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, and faces with six equivalent MgRb2Mg8W2 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.24–3.27 Å. There are one shorter (3.36 Å) and one longer (3.38 Å) Mg–W bond lengths. In the second Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, four equivalent Mg, and two equivalent W atoms. Both Mg–W bond lengths are 2.95 Å. In the third Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, four equivalent Mg, and two equivalent W atoms. Both Mg–W bond lengths are 2.94 Å. In the fourth Mg site, Mg is bonded in a 2-coordinate geometry to two equivalent Rb, four equivalent Mg, and two equivalent W atoms. Both Mg–W bond lengths are 2.93 Å. W is bonded to twelve Mg atoms to form WMg12 cuboctahedra that share corners with four equivalent WMg12 cuboctahedra, corners with eight equivalent RbMg12 cuboctahedra, edges with eight equivalent MgRb2Mg8W2 cuboctahedra, faces with two equivalent WMg12 cuboctahedra, faces with four equivalent RbMg12 cuboctahedra, and faces with four equivalent MgRb2Mg8W2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TaNbAl6 by Materials Project

TaNbAl6 is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta is bonded to twelve Al atoms to form TaAl12 cuboctahedra that share corners with four equivalent TaAl12 cuboctahedra, corners with eight equivalent AlNb4Al8 cuboctahedra, edges with eight equivalent NbAl12 cuboctahedra, edges with sixteen equivalent AlTa2Nb2Al8 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. There are four shorter (2.73 Å) and eight longer (2.88 Å) Ta–Al bond lengths. Nb is bonded to twelve Al atoms to form NbAl12 cuboctahedra that share corners with four equivalent NbAl12 cuboctahedra, corners with eight equivalent AlTa4Al8 cuboctahedra, edges with eight equivalent TaAl12 cuboctahedra, edges with sixteen equivalent AlTa2Nb2Al8 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. There are four shorter (2.73 Å) and eight longer (2.89 Å) Nb–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Nb and eight equivalent Al atoms to form AlNb4Al8 cuboctahedra that share corners with four equivalent AlNb4Al8 cuboctahedra, corners with eight equivalent TaAl12 cuboctahedra, edges with twenty-four AlTa4Al8 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, faces with four equivalent NbAl12 cuboctahedra, and faces with twelve AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.89 Å. In the second Al site, Al is bonded to four equivalent Ta and eight equivalent Al atoms to form distorted AlTa4Al8 cuboctahedra that share corners with four equivalent AlTa4Al8 cuboctahedra, corners with eight equivalent NbAl12 cuboctahedra, edges with twenty-four AlNb4Al8 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, faces with four equivalent TaAl12 cuboctahedra, and faces with twelve AlTa4Al8 cuboctahedra. All Al–Al bond lengths are 2.88 Å. In the third Al site, Al is bonded to two equivalent Ta, two equivalent Nb, and eight Al atoms to form AlTa2Nb2Al8 cuboctahedra that share corners with twelve equivalent AlTa2Nb2Al8 cuboctahedra, edges with four equivalent TaAl12 cuboctahedra, edges with four equivalent NbAl12 cuboctahedra, edges with sixteen AlNb4Al8 cuboctahedra, faces with two equivalent TaAl12 cuboctahedra, faces with two equivalent NbAl12 cuboctahedra, and faces with fourteen AlNb4Al8 cuboctahedra. All Al–Al bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaLa2TiCr2O9 by Materials Project

BaLa2TiCr2O9 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with two equivalent BaO12 cuboctahedra, corners with ten equivalent LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–2.92 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five equivalent BaO12 cuboctahedra, corners with seven equivalent LaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.57–2.88 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There is four shorter (1.97 Å) and two longer (1.98 Å) Ti–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent CrO6 octahedra, faces with two equivalent BaO12 cuboctahedra, and faces with six equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–8°. There is four shorter (1.99 Å) and two longer (2.00 Å) Cr–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent La3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, three equivalent La3+, and two equivalent Cr3+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4LaTi4CrO15 by Materials Project

Ba4LaTi4CrO15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.91 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. In the third Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share a cornercorner with one LaO12 cuboctahedra, corners with eleven BaO12 cuboctahedra, faces with six BaO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.84–2.92 Å. In the fifth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four BaO12 cuboctahedra, faces with two equivalent CrO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.79–2.91 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with two equivalent LaO12 cuboctahedra, corners with ten BaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent TiO6 octahedra, and faces with four equivalent CrO6 octahedra. There are a spread of La–O bond distances ranging from 2.73–2.85 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.01 Å) and two longer (2.02 Å) Ti–O bond lengths. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four equivalent TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are two shorter (2.01 Å) and four longer (2.03 Å) Cr–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three Ba2+, one La3+, and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Ba2+, two equivalent La3+, and two equivalent Cr3+ atoms. The O–Ba bond length is 2.79 Å. Both O–La bond lengths are 2.85 Å. Both O–Cr bond lengths are 2.01 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms. Both O–Ti bond lengths are 2.01 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, one Ti4+, and one Cr3+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cr3+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–13°. There are a spread of Li–O bond distances ranging from 2.08–2.22 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 two equivalent CoO6 octahedra, edges with three CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Li–O bond distances ranging from 2.04–2.38 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with four MnO6 octahedra, edges with two MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 2.12–2.18 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with three CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. There are a spread of Li–O bond distances ranging from 1.98–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 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 2.03–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four 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 4–12°. There are a spread of Li–O bond distances ranging from 1.98–2.24 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CoO6 octahedra, edges with two equivalent MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Li–O bond distances ranging from 2.09–2.18 Å. In the eighth 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, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are a spread of Li–O bond distances ranging from 2.03–2.19 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ 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 six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Mn–O bond distances ranging from 1.90–2.04 Å. In the second Mn2+ site, Mn2+ 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 3–11°. There are a spread of Mn–O bond distances ranging from 1.83–2.09 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ 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 4–11°. There are a spread of Co–O bond distances ranging from 1.94–2.14 Å. In the second Co4+ site, Co4+ 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 8–13°. There are a spread of Co–O bond distances ranging from 1.92–2.18 Å. In the third Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–2.50 Å. In the fourth Co4+ site, Co4+ 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 7–11°. There are a spread of Co–O bond distances ranging from 1.93–2.14 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to three Li1+, two equivalent Mn2+, and one Co4+ atom. In the second O2- site, O2- is bonded to five Li1+ and one Mn2+ atom to form OLi5Mn octahedra that share corners with six OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. In the third O2- site, O2- is bonded to three Li1+ and three Co4+ 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 2–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Co3 octahedra and edges with ten OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–22°. In the sixth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form OLi3Mn2Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the seventh O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with four OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with four OLi5Mn octahedra and edges with eleven OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the tenth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi5Mn octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–9°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of distorted edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 3–22°. In the twelfth O2- site, O2- is bonded to four Li1+ and two equivalent Mn2+ atoms to form OLi4Mn2 octahedra that share corners with six OLi4Co2 octahedra and edges with ten OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the thirteenth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the fourteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y2MnS4 by Materials Project

MnY2S4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to seven S2- atoms to form distorted YS7 pentagonal bipyramids that share corners with four equivalent YS6 octahedra, corners with four equivalent MnS6 octahedra, edges with three equivalent YS6 octahedra, edges with three equivalent MnS6 octahedra, and faces with two equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 16–67°. There are a spread of Y–S bond distances ranging from 2.73–3.04 Å. In the second Y3+ site, Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent YS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Y–S bond distances ranging from 2.71–2.77 Å. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent YS6 octahedra, corners with four equivalent YS7 pentagonal bipyramids, edges with two equivalent MnS6 octahedra, edges with three equivalent YS6 octahedra, and edges with three equivalent YS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 10–53°. There are a spread of Mn–S bond distances ranging from 2.52–2.64 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Y3+ and one Mn2+ atom to form distorted SY4Mn trigonal bipyramids that share corners with eight SY3Mn2 square pyramids, corners with five equivalent SY3Mn tetrahedra, edges with four SY3Mn2 square pyramids, an edgeedge with one SY3Mn tetrahedra, and edges with two equivalent SY4Mn trigonal bipyramids. In the second S2- site, S2- is bonded to three Y3+ and two equivalent Mn2+ atoms to form SY3Mn2 square pyramids that share corners with two equivalent SY3Mn2 square pyramids, corners with two equivalent SY3Mn tetrahedra, corners with six equivalent SY4Mn trigonal bipyramids, edges with five SY3Mn2 square pyramids, edges with two equivalent SY3Mn tetrahedra, and an edgeedge with one SY4Mn trigonal bipyramid. In the third S2- site, S2- is bonded to three Y3+ and two equivalent Mn2+ atoms to form SY3Mn2 square pyramids that share corners with two equivalent SY3Mn2 square pyramids, corners with five equivalent SY3Mn tetrahedra, corners with two equivalent SY4Mn trigonal bipyramids, edges with five SY3Mn2 square pyramids, an edgeedge with one SY3Mn tetrahedra, and edges with three equivalent SY4Mn trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Y3+ and one Mn2+ atom to form distorted SY3Mn tetrahedra that share corners with seven SY3Mn2 square pyramids, corners with two equivalent SY3Mn tetrahedra, corners with five equivalent SY4Mn trigonal bipyramids, edges with three SY3Mn2 square pyramids, and an edgeedge with one SY4Mn trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn2Co5O16 by Materials Project

Li9Mn2Co5O16 is Caswellsilverite-derived structured and crystallizes in the monoclinic Pm 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 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 3–12°. There are a spread of Li–O bond distances ranging from 2.10–2.17 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent MnO6 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 4–11°. There are a spread of Li–O bond distances ranging from 2.02–2.23 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 five CoO6 octahedra, edges with four CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.10–2.27 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four equivalent 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 3–8°. There are a spread of Li–O bond distances ranging from 2.03–2.33 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent 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 2–13°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, a cornercorner with one MnO6 octahedra, corners with four equivalent CoO6 octahedra, edges with six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.00–2.41 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six 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 5–14°. There are a spread of Li–O bond distances ranging from 2.03–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two CoO6 octahedra, corners with four equivalent MnO6 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 Li–O bond distances ranging from 2.11–2.19 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 two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–13°. There are a spread of Li–O bond distances ranging from 2.04–2.15 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 5–7°. All Mn–O bond lengths are 1.95 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 two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Mn–O bond distances ranging from 1.82–2.09 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 two equivalent MnO6 octahedra, edges with four CoO6 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 2.00–2.06 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 six LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Co–O bond distances ranging from 1.98–2.19 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 four 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 1.86–2.30 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 5–14°. There are a spread of Co–O bond distances ranging from 1.99–2.21 Å. In the fifth 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 3–12°. There are a spread of Co–O bond distances ranging from 2.00–2.19 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 0–4°. In the second 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 OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the third 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 OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the fourth 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 OLi4Mn2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the fifth 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 OLi4Mn2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixth O2- site, O2- is bonded to four Li1+ and two equivalent Co+2.80+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Mn2 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–12°. 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 OLi5Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the eighth O2- site, O2- is bonded to three Li1+ and three Co+2.80+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the ninth 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 OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the tenth O2- site, O2- is bonded to five Li1+ and one Co+2.80+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 4–6°. 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 OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 4–8°. In the twelfth O2- site, O2- is bonded to four Li1+ and two equivalent Mn+4.50+ atoms to form OLi4Mn2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the thirteenth 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 OLi5Mn octahedra. The corner-sharing octahedra tilt angles range from 1–12°. In the fourteenth O2- site, O2- is bonded to three Li1+, one Mn+4.50+, and two equivalent Co+2.80+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifteenth 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 0–4°. In the sixteenth 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 1–6°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaYMg6 by Materials Project

CaMg6Y is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with eight equivalent YMg12 cuboctahedra, edges with twenty-four MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four equivalent YMg12 cuboctahedra, and faces with twelve MgCa2Y2Mg8 cuboctahedra. There are eight shorter (3.36 Å) and four longer (3.37 Å) Ca–Mg bond lengths. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form MgCa2Y2Mg8 cuboctahedra that share corners with twelve equivalent MgCa2Y2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with sixteen MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with fourteen MgCa2Y2Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.32 Å. Both Mg–Y bond lengths are 3.37 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with twelve equivalent MgCa2Y2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with sixteen MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with fourteen MgCa2Y2Mg8 cuboctahedra. There are two shorter (3.29 Å) and two longer (3.45 Å) Mg–Mg bond lengths. Both Mg–Y bond lengths are 3.28 Å. In the third Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with twelve equivalent MgCa2Y2Mg8 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, edges with sixteen MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with fourteen MgCa2Y2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.28 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with eight equivalent CaMg12 cuboctahedra, edges with twenty-four MgCa2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four equivalent CaMg12 cuboctahedra, and faces with twelve MgCa2Y2Mg8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeEr by Materials Project

ErCe is beta-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Er sites. In the first Er site, Er is bonded to nine Er and three equivalent Ce atoms to form ErCe3Er9 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with fifteen ErCe6Er6 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with twelve ErCe3Er9 cuboctahedra. There are three shorter (3.48 Å) and six longer (3.55 Å) Er–Er bond lengths. All Er–Ce bond lengths are 3.46 Å. In the second Er site, Er is bonded to six equivalent Er and six Ce atoms to form ErCe6Er6 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with nine ErCe3Er9 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Er–Er bond lengths are 3.55 Å. There are three shorter (3.44 Å) and three longer (3.50 Å) Er–Ce bond lengths. In the third Er site, Er is bonded to nine Er and three equivalent Ce atoms to form ErCe3Er9 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with nine CeCe6Er6 cuboctahedra, edges with nine CeCe9Er3 cuboctahedra, edges with twelve ErCe3Er9 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with twelve ErCe3Er9 cuboctahedra. All Er–Er bond lengths are 3.55 Å. All Er–Ce bond lengths are 3.46 Å. In the fourth Er site, Er is bonded to six equivalent Er and six Ce atoms to form ErCe6Er6 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with nine ErCe3Er9 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Er–Er bond lengths are 3.55 Å. There are three shorter (3.44 Å) and three longer (3.50 Å) Er–Ce bond lengths. In the fifth Er site, Er is bonded to six equivalent Er and six Ce atoms to form ErCe6Er6 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with nine ErCe3Er9 cuboctahedra, edges with nine ErCe6Er6 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Er–Er bond lengths are 3.55 Å. There are three shorter (3.44 Å) and three longer (3.50 Å) Er–Ce bond lengths. There are five inequivalent Ce sites. In the first Ce site, Ce is bonded to three equivalent Er and nine Ce atoms to form CeCe9Er3 cuboctahedra that share corners with six equivalent CeCe9Er3 cuboctahedra, corners with twelve ErCe3Er9 cuboctahedra, edges with six equivalent ErCe3Er9 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with eight ErCe3Er9 cuboctahedra, and faces with twelve CeCe9Er3 cuboctahedra. There are three shorter (3.42 Å) and six longer (3.55 Å) Ce–Ce bond lengths. In the second Ce site, Ce is bonded to six Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe6Er6 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve ErCe3Er9 cuboctahedra, faces with seven CeCe6Er6 cuboctahedra, and faces with thirteen ErCe3Er9 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. In the third Ce site, Ce is bonded to three equivalent Er and nine Ce atoms to form CeCe9Er3 cuboctahedra that share corners with three equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe6Er6 cuboctahedra, edges with nine ErCe6Er6 cuboctahedra, edges with twelve CeCe9Er3 cuboctahedra, faces with six equivalent ErCe6Er6 cuboctahedra, and faces with thirteen CeCe9Er3 cuboctahedra. All Ce–Ce bond lengths are 3.55 Å. In the fourth Ce site, Ce is bonded to six Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe9Er3 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve ErCe3Er9 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with thirteen ErCe3Er9 cuboctahedra. All Ce–Er bond lengths are 3.46 Å. All Ce–Ce bond lengths are 3.55 Å. In the fifth Ce site, Ce is bonded to six Er and six equivalent Ce atoms to form CeCe6Er6 cuboctahedra that share corners with six equivalent ErCe3Er9 cuboctahedra, corners with twelve CeCe9Er3 cuboctahedra, edges with six equivalent CeCe6Er6 cuboctahedra, edges with twelve ErCe6Er6 cuboctahedra, faces with seven CeCe9Er3 cuboctahedra, and faces with thirteen ErCe3Er9 cuboctahedra. All Ce–Er bond lengths are 3.46 Å. All Ce–Ce bond lengths are 3.55 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Cd3Se5 by Materials Project

Na4Cd3Se5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with two equivalent NaSe6 octahedra, corners with three equivalent NaSe5 square pyramids, corners with six CdSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, edges with two equivalent CdSe4 tetrahedra, edges with four NaSe5 trigonal bipyramids, and a faceface with one NaSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Na–Se bond distances ranging from 2.97–3.17 Å. In the second Na1+ site, Na1+ is bonded to six Se2- atoms to form NaSe6 octahedra that share corners with three equivalent NaSe5 square pyramids, corners with five CdSe4 tetrahedra, corners with four NaSe5 trigonal bipyramids, edges with four equivalent NaSe6 octahedra, edges with five CdSe4 tetrahedra, an edgeedge with one NaSe5 trigonal bipyramid, and a faceface with one NaSe5 trigonal bipyramid. There are a spread of Na–Se bond distances ranging from 3.04–3.49 Å. In the third Na1+ site, Na1+ is bonded to five Se2- atoms to form NaSe5 square pyramids that share corners with three equivalent NaSe6 octahedra, corners with four CdSe4 tetrahedra, corners with five NaSe5 trigonal bipyramids, edges with four equivalent NaSe5 square pyramids, and edges with four CdSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–53°. There are a spread of Na–Se bond distances ranging from 3.11–3.19 Å. In the fourth Na1+ site, Na1+ is bonded to five Se2- atoms to form distorted NaSe5 trigonal bipyramids that share corners with two equivalent NaSe6 octahedra, corners with two equivalent NaSe5 square pyramids, corners with three CdSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, an edgeedge with one NaSe6 octahedra, edges with four CdSe4 tetrahedra, and edges with four NaSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Na–Se bond distances ranging from 2.88–3.12 Å. There are three inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent NaSe6 octahedra, corners with six CdSe4 tetrahedra, corners with four equivalent NaSe5 trigonal bipyramids, edges with three equivalent NaSe6 octahedra, and edges with two equivalent NaSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 13°. There are a spread of Cd–Se bond distances ranging from 2.67–2.77 Å. In the second Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share corners with two equivalent NaSe6 octahedra, corners with two equivalent NaSe5 square pyramids, corners with six CdSe4 tetrahedra, corners with two equivalent NaSe5 trigonal bipyramids, an edgeedge with one NaSe5 square pyramid, and edges with four NaSe5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 48°. There are a spread of Cd–Se bond distances ranging from 2.65–2.77 Å. In the third Cd2+ site, Cd2+ is bonded to four Se2- atoms to form CdSe4 tetrahedra that share a cornercorner with one NaSe6 octahedra, corners with two equivalent NaSe5 square pyramids, corners with six CdSe4 tetrahedra, corners with three NaSe5 trigonal bipyramids, edges with two equivalent NaSe6 octahedra, and edges with three equivalent NaSe5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cd–Se bond distances ranging from 2.69–2.71 Å. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 7-coordinate geometry to five Na1+ and two equivalent Cd2+ atoms. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to six Na1+ and two Cd2+ atoms. In the third Se2- site, Se2- is bonded to three equivalent Na1+ and three Cd2+ atoms to form SeNa3Cd3 octahedra that share a cornercorner with one SeNa3Cd3 octahedra, corners with two equivalent SeNa4Cd2 pentagonal pyramids, and edges with four equivalent SeNa3Cd3 octahedra. The corner-sharing octahedral tilt angles are 70°. In the fourth Se2- site, Se2- is bonded to three Na1+ and three Cd2+ atoms to form SeNa3Cd3 octahedra that share a cornercorner with one SeNa3Cd3 octahedra, corners with four equivalent SeNa4Cd2 pentagonal pyramids, and edges with two equivalent SeNa3Cd3 octahedra. The corner-sharing octahedral tilt angles are 70°. In the fifth Se2- site, Se2- is bonded to four Na1+ and two Cd2+ atoms to form distorted SeNa4Cd2 pentagonal pyramids that share corners with six SeNa3Cd3 octahedra and edges with two equivalent SeNa4Cd2 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 61–74°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLa4TiAl4O15 by Materials Project

SrLa4TiAl4O15 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with six equivalent SrO12 cuboctahedra, corners with six LaO12 cuboctahedra, faces with two equivalent LaO12 cuboctahedra, faces with four equivalent SrO12 cuboctahedra, faces with two equivalent AlO6 octahedra, and faces with six equivalent TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.71–2.90 Å. There are five inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with five equivalent SrO12 cuboctahedra, corners with seven LaO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four LaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, and faces with six AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.65–2.72 Å. In the second La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share a cornercorner with one SrO12 cuboctahedra, corners with eleven LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are a spread of La–O bond distances ranging from 2.62–2.72 Å. In the third La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are two shorter (2.69 Å) and ten longer (2.71 Å) La–O bond lengths. In the fourth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are one shorter (2.69 Å) and eleven longer (2.71 Å) La–O bond lengths. In the fifth La3+ site, La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight AlO6 octahedra. There are one shorter (2.69 Å) and eleven longer (2.71 Å) La–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent TiO6 octahedra, faces with two equivalent LaO12 cuboctahedra, and faces with six equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 1.92–1.96 Å. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four AlO6 octahedra, faces with two equivalent SrO12 cuboctahedra, and faces with six LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Al–O bond distances ranging from 1.90–1.92 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is four shorter (1.90 Å) and two longer (1.92 Å) Al–O bond length. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six AlO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.91 Å) and two longer (1.92 Å) Al–O bond length. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms. The O–La bond length is 2.72 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to three equivalent Sr2+, one La3+, and two equivalent Ti4+ atoms. Both O–Ti bond lengths are 1.92 Å. In the third O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two equivalent Al3+ atoms. The O–Sr bond length is 2.77 Å. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Ti4+, and one Al3+ atom. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Al3+ atoms. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Al3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two Al3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted linear geometry to four La3+ and two equivalent Al3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+, three La3+, and two equivalent Al3+ atoms. There are one shorter (2.62 Å) and two longer (2.71 Å) O–La bond lengths. Both O–Al bond lengths are 1.92 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho10Ti6O27 by Materials Project

Ho10Ti6O27 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are fifteen inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.12–2.58 Å. In the second Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 pentagonal bipyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO5 square pyramids, a cornercorner with one TiO4 tetrahedra, and edges with two equivalent TiO5 square pyramids. The corner-sharing octahedral tilt angles are 57°. There are a spread of Ho–O bond distances ranging from 2.20–2.55 Å. In the third Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.40 Å. In the fourth Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.15–2.47 Å. In the fifth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share a cornercorner with one TiO4 tetrahedra. There are a spread of Ho–O bond distances ranging from 2.14–2.38 Å. In the sixth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 pentagonal pyramids that share an edgeedge with one HoO8 hexagonal bipyramid and edges with two equivalent TiO6 octahedra. There are a spread of Ho–O bond distances ranging from 2.13–2.44 Å. In the seventh Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.17–2.38 Å. In the eighth Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.37 Å. In the ninth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.20–2.88 Å. In the tenth Ho3+ site, Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.76 Å. In the eleventh Ho3+ site, Ho3+ is bonded to eight O2- atoms to form distorted HoO8 hexagonal bipyramids that share edges with four equivalent TiO6 octahedra, an edgeedge with one HoO6 pentagonal pyramid, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Ho–O bond distances ranging from 2.10–2.59 Å. In the twelfth Ho3+ site, Ho3+ is bonded to eight O2- atoms to form distorted HoO8 hexagonal bipyramids that share edges with two equivalent TiO6 octahedra, edges with two equivalent TiO7 pentagonal bipyramids, and edges with two equivalent TiO5 square pyramids. There are a spread of Ho–O bond distances ranging from 2.14–2.60 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to seven O2- atoms to form distorted HoO7 hexagonal pyramids that share a cornercorner with one TiO6 octahedra, corners with two equivalent TiO7 pentagonal bipyramids, and edges with three TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ho–O bond distances ranging from 2.26–2.29 Å. In the fourteenth Ho3+ site, Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.19–2.50 Å. In the fifteenth Ho3+ site, Ho3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.31–2.37 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one HoO7 pentagonal bipyramid, corners with two equivalent TiO5 square pyramids, an edgeedge with one HoO8 hexagonal bipyramid, and an edgeedge with one HoO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 41°. There are a spread of Ti–O bond distances ranging from 1.81–2.16 Å. In the second Ti4+ site, Ti4+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–1.95 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO7 pentagonal bipyramid, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent HoO8 hexagonal bipyramids, and an edgeedge with one HoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of Ti–O bond distances ranging from 1.80–2.22 Å. In the fourth Ti4+ site, Ti4+ is bonded to four O2- atoms to form distorted TiO4 tetrahedra that share a cornercorner with one HoO6 octahedra and a cornercorner with one HoO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 60°. There are a spread of Ti–O bond distances ranging from 1.79–2.03 Å. In the fifth Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share corners with two equivalent TiO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, an edgeedge with one HoO7 hexagonal pyramid, and edges with two equivalent TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ti–O bond distances ranging from 1.92–2.17 Å. In the sixth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with four equivalent TiO6 octahedra, a cornercorner with one TiO7 pentagonal bipyramid, and edges with two equivalent HoO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–59°. There are a spread of Ti–O bond distances ranging from 1.79–2.01 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ti–O bond distances ranging from 1.87–1.94 Å. In the eighth Ti4+ site, Ti4+ is bonded to seven O2- atoms to form distorted TiO7 pentagonal bipyramids that share a cornercorner with one HoO7 hexagonal pyramid, a cornercorner with one TiO6 octahedra, a cornercorner with one TiO7 pentagonal bipyramid, an edgeedge with one HoO8 hexagonal bipyramid, an edgeedge with one HoO7 hexagonal pyramid, and edges with two TiO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of Ti–O bond distances ranging from 1.97–2.15 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one HoO7 hexagonal pyramid, a cornercorner with one HoO7 pentagonal bipyramid, corners with two equivalent TiO7 pentagonal bipyramids, corners with two equivalent TiO5 square pyramids, and edges with two equivalent HoO8 hexagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.89–2.11 Å. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and one Ti4+ atom. In the second O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OHo3Ti tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with four OHo4 tetrahedra and edges with three OHo3Ti tetrahedra. In the fifth O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the sixth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form OHo3Ti tetrahedra that share corners with eight OHo3Ti tetrahedra and edges with two equivalent OHo4 tetrahedra. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ho3+ and one Ti4+ atom. In the eighth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OHo3Ti tetrahedra. In the ninth O2- site, O2- is bonded to four Ho3+ atoms to form distorted OHo4 tetrahedra that share corners with seven OHo4 tetrahedra and edges with four OHo3Ti tetrahedra. In the tenth O2- site, O2- is bonded to two Ho3+ and two Ti4+ atoms to form OHo2Ti2 tetrahedra that share corners with eight OHo4 tetrahedra and edges with three OHoTi3 tetrahedra. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing OHo3Ti tetrahedra. In the fourteenth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form OHo3Ti tetrahedra that share corners with six OHo4 tetrahedra and edges with three OHo3Ti tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Ti4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ho3+ atoms. In the seventeenth O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with three OHo4 tetrahedra and an edgeedge with one OHo3Ti tetrahedra. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with six OHo4 tetrahedra and edges with three OHo2Ti2 tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with nine OHo3Ti tetrahedra and edges with five OHo4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded to two Ho3+ and two equivalent Ti4+ atoms to form distorted OHo2Ti2 tetrahedra that share corners with eight OHo4 tetrahedra and edges with four OHoTi3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form OHo3Ti tetrahedra that share corners with eight OHo4 tetrahedra and edges with four OHoTi3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Ho3+ atoms to form a mixture of edge and corner-sharing OHo4 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form a mixture of edge and corner-sharing OHo3Ti tetrahedra. In the twenty-ninth O2- site, O2- is bonded to four Ho3+ atoms to form OHo4 tetrahedra that share corners with six OHo4 tetrahedra and edges with four OHo3Ti tetrahedra. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to two Ho3+ and one Ti4+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three Ho3+ and one Ti4+ atom. In the thirty-second O2- site, O2- is bonded to three Ho3+ and one Ti4+ atom to form distorted OHo3Ti tetrahedra that share corners with seven OHo3Ti tetrahedra and an edgeedge with one OHo4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+ and two equivalent Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded to four Ho3+ atoms to form corner-sharing OHo4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded to one Ho3+ and three Ti4+ atoms to form a mixture of edge and corner-sharing OHoTi3 tetrahedra. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ho3+ and two equivalent Ti4+

36 MATERIALS SCIENCE↗