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DOE OSTI2020

Materials Data on Nd4In5S13 by Materials Project

Nd4In5S13 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to seven S2- atoms to form distorted NdS7 pentagonal bipyramids that share corners with four equivalent InS6 octahedra and faces with two equivalent NdS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 66–74°. There are a spread of Nd–S bond distances ranging from 2.90–2.99 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.87–3.17 Å. There are three inequivalent In+2.80+ sites. In the first In+2.80+ site, In+2.80+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of In–S bond distances ranging from 2.49–3.17 Å. In the second In+2.80+ site, In+2.80+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS6 octahedra, corners with four equivalent NdS7 pentagonal bipyramids, and edges with three equivalent InS6 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. There are a spread of In–S bond distances ranging from 2.62–2.73 Å. In the third In+2.80+ site, In+2.80+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing InS6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.48 Å) and four longer (2.81 Å) In–S bond lengths. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Nd3+ and three In+2.80+ atoms. In the second S2- site, S2- is bonded to four Nd3+ and one In+2.80+ atom to form distorted SNd4In trigonal bipyramids that share corners with four equivalent SNd4In square pyramids, corners with three equivalent SNd2In2 tetrahedra, edges with two equivalent SNd4In square pyramids, edges with three SNd2In2 tetrahedra, edges with two equivalent SNd4In trigonal bipyramids, and edges with two equivalent SNdIn3 trigonal pyramids. In the third S2- site, S2- is bonded to four Nd3+ and one In+2.80+ atom to form distorted SNd4In square pyramids that share corners with five SNd2In2 tetrahedra, corners with four equivalent SNd4In trigonal bipyramids, corners with two equivalent SNdIn3 trigonal pyramids, edges with two equivalent SNd4In square pyramids, edges with three SNd2In2 tetrahedra, and edges with two equivalent SNd4In trigonal bipyramids. In the fourth S2- site, S2- is bonded in a square co-planar geometry to four equivalent In+2.80+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Nd3+ and two In+2.80+ atoms to form distorted SNd2In2 tetrahedra that share corners with three equivalent SNd4In square pyramids, corners with six SNd2In2 tetrahedra, corners with three equivalent SNd4In trigonal bipyramids, corners with two equivalent SNdIn3 trigonal pyramids, an edgeedge with one SNd4In square pyramid, and an edgeedge with one SNd4In trigonal bipyramid. In the sixth S2- site, S2- is bonded to two Nd3+ and two equivalent In+2.80+ atoms to form distorted SNd2In2 tetrahedra that share corners with two equivalent SNd4In square pyramids, corners with six SNd2In2 tetrahedra, a cornercorner with one SNdIn3 trigonal pyramid, edges with two equivalent SNd4In square pyramids, and edges with two equivalent SNd4In trigonal bipyramids. In the seventh S2- site, S2- is bonded to one Nd3+ and three In+2.80+ atoms to form distorted SNdIn3 trigonal pyramids that share corners with two equivalent SNd4In square pyramids, corners with three SNd2In2 tetrahedra, corners with three equivalent SNdIn3 trigonal pyramids, and edges with two equivalent SNd4In trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Gd(LuS2)3 by Materials Project

Gd(LuS2)3 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, a cornercorner with one LuS7 pentagonal bipyramid, edges with four equivalent LuS6 octahedra, and edges with two equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Lu–S bond distances ranging from 2.63–2.72 Å. In the second Lu3+ site, Lu3+ is bonded to seven S2- atoms to form distorted LuS7 pentagonal bipyramids that share corners with three LuS6 octahedra, edges with two equivalent LuS6 octahedra, and edges with four equivalent LuS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–50°. There are a spread of Lu–S bond distances ranging from 2.64–2.88 Å. In the third Lu3+ site, Lu3+ is bonded to six S2- atoms to form LuS6 octahedra that share corners with three equivalent LuS6 octahedra, corners with two equivalent LuS7 pentagonal bipyramids, and edges with four equivalent LuS6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Lu–S bond distances ranging from 2.61–2.73 Å. Gd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Gd–S bond distances ranging from 2.83–2.99 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Lu3+ and three equivalent Gd3+ atoms to form distorted SGd3Lu2 trigonal bipyramids that share corners with four equivalent SGd2Lu3 square pyramids, corners with two equivalent SGd2Lu3 trigonal bipyramids, a cornercorner with one SGdLu3 trigonal pyramid, an edgeedge with one SGd2Lu3 square pyramid, edges with seven SGd3Lu2 trigonal bipyramids, and edges with two equivalent SGdLu3 trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Lu3+ atoms. In the third S2- site, S2- is bonded to three Lu3+ and one Gd3+ atom to form distorted SGdLu3 trigonal pyramids that share corners with two equivalent SGd2Lu3 square pyramids, corners with four SGd3Lu2 trigonal bipyramids, corners with two equivalent SGdLu3 trigonal pyramids, edges with three equivalent SGd2Lu3 square pyramids, and edges with two equivalent SGd3Lu2 trigonal bipyramids. In the fourth S2- site, S2- is bonded to three Lu3+ and two equivalent Gd3+ atoms to form distorted SGd2Lu3 trigonal bipyramids that share corners with two equivalent SGd2Lu3 square pyramids, corners with two equivalent SGd3Lu2 trigonal bipyramids, corners with three equivalent SGdLu3 trigonal pyramids, an edgeedge with one SGd2Lu3 square pyramid, and edges with five SGd3Lu2 trigonal bipyramids. In the fifth S2- site, S2- is bonded to three equivalent Lu3+ and two equivalent Gd3+ atoms to form distorted SGd2Lu3 square pyramids that share corners with six SGd3Lu2 trigonal bipyramids, corners with two equivalent SGdLu3 trigonal pyramids, edges with four equivalent SGd2Lu3 square pyramids, edges with two SGd3Lu2 trigonal bipyramids, and edges with three equivalent SGdLu3 trigonal pyramids. In the sixth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgBi3S5 by Materials Project

AgBi3S5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with six equivalent BiS5 square pyramids. The corner-sharing octahedral tilt angles are 54°. There are two shorter (2.58 Å) and four longer (2.91 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form AgS6 octahedra that share corners with four equivalent BiS6 octahedra, edges with two equivalent AgS6 octahedra, and edges with ten BiS6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are two shorter (2.54 Å) and four longer (3.07 Å) Ag–S bond lengths. There are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to five S2- atoms to form distorted BiS5 square pyramids that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with four equivalent BiS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–64°. There are a spread of Bi–S bond distances ranging from 2.61–2.87 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with three equivalent BiS6 octahedra, corners with two equivalent BiS5 square pyramids, edges with two equivalent AgS6 octahedra, and edges with five BiS6 octahedra. The corner-sharing octahedra tilt angles range from 9–54°. There are a spread of Bi–S bond distances ranging from 2.70–3.00 Å. In the third Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with three equivalent BiS6 octahedra, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 6–16°. There are a spread of Bi–S bond distances ranging from 2.75–2.94 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+ and three equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SAg2Bi3 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Ag1+ and three Bi3+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the fourth S2- site, S2- is bonded to one Ag1+ and four Bi3+ atoms to form SAgBi4 square pyramids that share corners with two equivalent SAg2Bi4 octahedra, a cornercorner with one SAgBi4 square pyramid, edges with five equivalent SAg2Bi4 octahedra, and edges with two equivalent SAgBi4 square pyramids. The corner-sharing octahedral tilt angles are 9°. In the fifth S2- site, S2- is bonded to two equivalent Ag1+ and four Bi3+ atoms to form SAg2Bi4 octahedra that share corners with two equivalent SAg2Bi4 octahedra, corners with two equivalent SAgBi4 square pyramids, edges with five equivalent SAg2Bi4 octahedra, and edges with five equivalent SAgBi4 square pyramids. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3AsS3 by Materials Project

Li3AsS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with five equivalent LiS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.58 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with five equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.45–2.51 Å. In the third Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with two equivalent LiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, corners with three equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.49–2.78 Å. As3+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.28 Å) and one longer (2.30 Å) As–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one As3+ atom to form distorted SLi4As trigonal bipyramids that share corners with two equivalent SLi5As pentagonal pyramids, corners with four equivalent SLi4As square pyramids, corners with two equivalent SLi4As trigonal bipyramids, edges with three equivalent SLi5As pentagonal pyramids, and an edgeedge with one SLi4As square pyramid. In the second S2- site, S2- is bonded to four Li1+ and one As3+ atom to form distorted SLi4As square pyramids that share corners with three equivalent SLi5As pentagonal pyramids, corners with two equivalent SLi4As square pyramids, corners with four equivalent SLi4As trigonal bipyramids, edges with two equivalent SLi5As pentagonal pyramids, and an edgeedge with one SLi4As trigonal bipyramid. In the third S2- site, S2- is bonded to five Li1+ and one As3+ atom to form distorted SLi5As pentagonal pyramids that share corners with four equivalent SLi5As pentagonal pyramids, corners with three equivalent SLi4As square pyramids, corners with two equivalent SLi4As trigonal bipyramids, edges with two equivalent SLi4As square pyramids, and edges with three equivalent SLi4As trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiAgHg2 by Materials Project

TiAgHg2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded to four equivalent Ag and eight equivalent Hg atoms to form TiAg4Hg8 cuboctahedra that share corners with twelve equivalent TiAg4Hg8 cuboctahedra, edges with eight equivalent AgTi4Hg8 cuboctahedra, edges with sixteen equivalent HgTi4Ag4Hg4 cuboctahedra, faces with four equivalent AgTi4Hg8 cuboctahedra, faces with six equivalent TiAg4Hg8 cuboctahedra, and faces with eight equivalent HgTi4Ag4Hg4 cuboctahedra. All Ti–Ag bond lengths are 3.11 Å. All Ti–Hg bond lengths are 3.03 Å. Ag is bonded to four equivalent Ti and eight equivalent Hg atoms to form AgTi4Hg8 cuboctahedra that share corners with twelve equivalent AgTi4Hg8 cuboctahedra, edges with eight equivalent TiAg4Hg8 cuboctahedra, edges with sixteen equivalent HgTi4Ag4Hg4 cuboctahedra, faces with four equivalent TiAg4Hg8 cuboctahedra, faces with six equivalent AgTi4Hg8 cuboctahedra, and faces with eight equivalent HgTi4Ag4Hg4 cuboctahedra. All Ag–Hg bond lengths are 3.03 Å. Hg is bonded to four equivalent Ti, four equivalent Ag, and four equivalent Hg atoms to form distorted HgTi4Ag4Hg4 cuboctahedra that share corners with twelve equivalent HgTi4Ag4Hg4 cuboctahedra, edges with eight equivalent TiAg4Hg8 cuboctahedra, edges with eight equivalent AgTi4Hg8 cuboctahedra, edges with eight equivalent HgTi4Ag4Hg4 cuboctahedra, faces with four equivalent TiAg4Hg8 cuboctahedra, faces with four equivalent AgTi4Hg8 cuboctahedra, and faces with ten equivalent HgTi4Ag4Hg4 cuboctahedra. All Hg–Hg bond lengths are 3.11 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnCu2Ni by Materials Project

Cu2NiZn is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ni is bonded to eight equivalent Cu and four equivalent Zn atoms to form NiZn4Cu8 cuboctahedra that share corners with twelve equivalent NiZn4Cu8 cuboctahedra, edges with eight equivalent ZnCu8Ni4 cuboctahedra, edges with sixteen equivalent CuZn4Cu4Ni4 cuboctahedra, faces with four equivalent ZnCu8Ni4 cuboctahedra, faces with six equivalent NiZn4Cu8 cuboctahedra, and faces with eight equivalent CuZn4Cu4Ni4 cuboctahedra. All Ni–Cu bond lengths are 2.58 Å. All Ni–Zn bond lengths are 2.54 Å. Cu is bonded to four equivalent Ni, four equivalent Cu, and four equivalent Zn atoms to form CuZn4Cu4Ni4 cuboctahedra that share corners with twelve equivalent CuZn4Cu4Ni4 cuboctahedra, edges with eight equivalent NiZn4Cu8 cuboctahedra, edges with eight equivalent CuZn4Cu4Ni4 cuboctahedra, edges with eight equivalent ZnCu8Ni4 cuboctahedra, faces with four equivalent NiZn4Cu8 cuboctahedra, faces with four equivalent ZnCu8Ni4 cuboctahedra, and faces with ten equivalent CuZn4Cu4Ni4 cuboctahedra. All Cu–Cu bond lengths are 2.54 Å. All Cu–Zn bond lengths are 2.58 Å. Zn is bonded to four equivalent Ni and eight equivalent Cu atoms to form ZnCu8Ni4 cuboctahedra that share corners with twelve equivalent ZnCu8Ni4 cuboctahedra, edges with eight equivalent NiZn4Cu8 cuboctahedra, edges with sixteen equivalent CuZn4Cu4Ni4 cuboctahedra, faces with four equivalent NiZn4Cu8 cuboctahedra, faces with six equivalent ZnCu8Ni4 cuboctahedra, and faces with eight equivalent CuZn4Cu4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrLaMnCoO6 by Materials Project

SrLaMnCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent LaO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.72–2.75 Å. La3+ is bonded to twelve O2- atoms to form LaO12 cuboctahedra that share corners with twelve equivalent LaO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent MnO6 octahedra, and faces with four equivalent CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.72–2.75 Å. Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CoO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Mn–O bond lengths are 1.92 Å. Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent MnO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.93–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Mn3+, and one Co4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Mn3+, and one Co4+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Mn3+, and one Co4+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Mn3+, and one Co4+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Mn3+, and one Co4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+, two equivalent La3+, one Mn3+, and one Co4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca4CN4 by Materials Project

Ca4N2(CN2) crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 square pyramids that share a cornercorner with one CaN6 octahedra, corners with four equivalent CaN5 trigonal bipyramids, corners with four equivalent CaN4 trigonal pyramids, edges with two equivalent CaN6 octahedra, edges with two equivalent CaN5 square pyramids, and edges with two equivalent CaN5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of Ca–N bond distances ranging from 2.35–2.76 Å. In the second Ca2+ site, Ca2+ is bonded to five N3- atoms to form distorted CaN5 trigonal bipyramids that share corners with four equivalent CaN5 square pyramids, corners with three equivalent CaN4 trigonal pyramids, edges with two equivalent CaN6 octahedra, edges with two equivalent CaN5 square pyramids, and edges with two equivalent CaN5 trigonal bipyramids. There are a spread of Ca–N bond distances ranging from 2.39–2.65 Å. In the third Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share a cornercorner with one CaN5 square pyramid, corners with three equivalent CaN4 trigonal pyramids, edges with four equivalent CaN6 octahedra, edges with two equivalent CaN5 square pyramids, edges with two equivalent CaN5 trigonal bipyramids, and edges with three equivalent CaN4 trigonal pyramids. There are a spread of Ca–N bond distances ranging from 2.50–2.72 Å. In the fourth Ca2+ site, Ca2+ is bonded to four N3- atoms to form distorted CaN4 trigonal pyramids that share corners with three equivalent CaN6 octahedra, corners with four equivalent CaN5 square pyramids, corners with three equivalent CaN5 trigonal bipyramids, corners with two equivalent CaN4 trigonal pyramids, and edges with three equivalent CaN6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ca–N bond distances ranging from 2.35–2.53 Å. C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ca2+ atoms to form NCa6 octahedra that share corners with three equivalent NCa6 octahedra, a cornercorner with one NCa4C trigonal bipyramid, edges with four NCa6 octahedra, and edges with two equivalent NCa4C trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–54°. In the second N3- site, N3- is bonded in a 1-coordinate geometry to four Ca2+ and one C4+ atom. In the third N3- site, N3- is bonded to four Ca2+ and one C4+ atom to form distorted NCa4C trigonal bipyramids that share corners with three NCa6 octahedra, corners with two equivalent NCa4C trigonal bipyramids, and edges with five NCa6 octahedra. The corner-sharing octahedra tilt angles range from 5–78°. In the fourth N3- site, N3- is bonded to six Ca2+ atoms to form NCa6 octahedra that share corners with three equivalent NCa6 octahedra, corners with two equivalent NCa4C trigonal bipyramids, edges with six NCa6 octahedra, and edges with three equivalent NCa4C trigonal bipyramids. The corner-sharing octahedra tilt angles range from 7–54°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgAl2O4 by Materials Project

MgAl2O4 is Spinel-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There is three shorter (1.93 Å) and one longer (2.00 Å) Mg–O bond length. In the second Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There is three shorter (1.94 Å) and one longer (1.98 Å) Mg–O bond length. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.03–2.08 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, and edges with six AlO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.01–2.09 Å. In the fifth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 57–65°. There are a spread of Mg–O bond distances ranging from 1.97–1.99 Å. In the sixth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with eleven AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–62°. There are a spread of Mg–O bond distances ranging from 1.97–1.99 Å. In the seventh Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, and edges with six AlO6 octahedra. There are three shorter (2.02 Å) and three longer (2.09 Å) Mg–O bond lengths. In the eighth Mg2+ site, Mg2+ is bonded to four O2- atoms to form MgO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Mg–O bond distances ranging from 1.94–2.00 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with four equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three MgO4 tetrahedra, corners with three AlO4 tetrahedra, edges with two MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.03 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO4 tetrahedra, corners with four MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.06 Å. In the fourth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO4 tetrahedra, corners with four MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.05 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with ten AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Al–O bond distances ranging from 1.80–1.85 Å. In the sixth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, edges with two equivalent MgO6 octahedra, and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.05 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Al–O bond distances ranging from 1.83–1.86 Å. In the eighth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with three equivalent MgO4 tetrahedra, corners with three equivalent AlO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.02 Å. In the ninth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.99 Å. In the tenth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two equivalent AlO4 tetrahedra, corners with four MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.91–1.99 Å. In the eleventh Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six MgO4 tetrahedra, an edgeedge with one MgO6 octahedra, and edges with five AlO6 octahedra. There is two shorter (1.89 Å) and four longer (1.95 Å) Al–O bond length. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with three equivalent MgO6 octahedra and corners with nine AlO6 octahedra. The corner-sharing octahedra tilt angles range from 55–60°. There is three shorter (1.82 Å) and one longer (1.88 Å) Al–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Al3+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Al3+ atoms. In the fourth O2- site, O2- is bonded to two Mg2+ and two Al3+ atoms to form distorted OMg2Al2 trigonal pyramids that share corners with four OMgAl3 tetrahedra, corners with two OMg2Al2 trigonal pyramids, and edges with two OMg2Al2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Al3+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the ninth O2- site, O2- is bonded to two Mg2+ and two equivalent Al3+ atoms to form distorted OMg2Al2 trigonal pyramids that share corners with four OMgAl3 tetrahedra, corners with two equivalent OMg2Al2 trigonal pyramids, and edges with two equivalent OMg2Al2 trigonal pyramids. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the eleventh O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 tetrahedra that share corners with two equivalent OMgAl3 tetrahedra, corners with four OMg2Al2 trigonal pyramids, and edges with two equivalent OMgAl3 tetrahedra. In the twelfth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 tetrahedra that share corners with two OMgAl3 tetrahedra, corners with four OMg2Al2 trigonal pyramids, and edges with two OMgAl3 tetrahedra. In the thirteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the fourteenth O2- site, O2- is bonded to two Mg2+ and two equivalent Al3+ atoms to form distorted corner-sharing OMg2Al2 tetrahedra. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Al3+ atoms. In the sixteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 trigonal pyramids that share corners with three OMg2Al2 tetrahedra, corners with three OMgAl3 trigonal pyramids, and edges with three OMgAl3 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 trigonal pyramids that share corners with three OMg2Al2 tetrahedra and corners with three OMgAl3 trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two equivalent Al3+ atoms. In the nineteenth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form a mixture of distorted corner and edge-sharing OMgAl3 trigonal pyramids. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Mg2+ and two Al3+ atoms. In the twenty-first O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form distorted OMgAl3 trigonal pyramids that share corners with three OMg2Al2 tetrahedra, corners with three OMgAl3 trigonal pyramids, and edges with three OMgAl3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three Al3+ atoms. In the twenty-fourth O2- site, O2- is bonded to one Mg2+ and three Al3+ atoms to form corner-sharing OMgAl3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb4Nb35Al2O70 by Materials Project

Rb4Al2Nb35O70 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to twelve O atoms to form distorted RbO12 cuboctahedra that share corners with six NbO6 octahedra, edges with three equivalent RbO12 cuboctahedra, edges with three equivalent NbO6 octahedra, edges with three equivalent NbO5 square pyramids, and faces with three equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 42–57°. There are a spread of Rb–O bond distances ranging from 3.11–3.27 Å. In the second Rb site, Rb is bonded to twelve O atoms to form RbO12 cuboctahedra that share corners with three equivalent NbO6 octahedra, corners with six NbO5 square pyramids, edges with three equivalent NbO5 square pyramids, faces with four NbO6 octahedra, and faces with three equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 43°. There are a spread of Rb–O bond distances ranging from 2.95–3.06 Å. There are eight inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form distorted NbO6 octahedra that share a cornercorner with one RbO12 cuboctahedra, corners with two NbO6 octahedra, corners with three equivalent NbO5 square pyramids, a cornercorner with one AlO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, edges with two equivalent NbO6 octahedra, and a faceface with one RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–45°. There are a spread of Nb–O bond distances ranging from 1.87–2.33 Å. In the second Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent NbO5 square pyramids, edges with three equivalent NbO5 square pyramids, and a faceface with one RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. There are three shorter (2.02 Å) and three longer (2.04 Å) Nb–O bond lengths. In the third Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share corners with four NbO6 octahedra, corners with four equivalent NbO5 square pyramids, an edgeedge with one RbO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–53°. There are a spread of Nb–O bond distances ranging from 2.07–2.28 Å. In the fourth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one RbO12 cuboctahedra, corners with three equivalent NbO6 octahedra, corners with four NbO5 square pyramids, a cornercorner with one AlO4 tetrahedra, an edgeedge with one RbO12 cuboctahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 43–51°. There are a spread of Nb–O bond distances ranging from 2.08–2.24 Å. In the fifth Nb site, Nb is bonded to five O atoms to form NbO5 square pyramids that share a cornercorner with one RbO12 cuboctahedra, corners with three NbO6 octahedra, corners with four NbO5 square pyramids, a cornercorner with one AlO4 tetrahedra, an edgeedge with one NbO6 octahedra, and a faceface with one RbO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Nb–O bond distances ranging from 2.05–2.35 Å. In the sixth Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share a cornercorner with one RbO12 cuboctahedra, a cornercorner with one NbO6 octahedra, corners with five NbO5 square pyramids, edges with two equivalent NbO6 octahedra, an edgeedge with one NbO5 square pyramid, and a faceface with one RbO12 cuboctahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Nb–O bond distances ranging from 1.95–2.21 Å. In the seventh Nb site, Nb is bonded to six O atoms to form NbO6 octahedra that share corners with three equivalent NbO6 octahedra, corners with three equivalent NbO5 square pyramids, and edges with three equivalent NbO5 square pyramids. The corner-sharing octahedral tilt angles are 41°. There are three shorter (1.97 Å) and three longer (2.13 Å) Nb–O bond lengths. In the eighth Nb site, Nb is bonded to six equivalent O atoms to form NbO6 octahedra that share corners with six equivalent RbO12 cuboctahedra and corners with six equivalent NbO6 octahedra. The corner-sharing octahedral tilt angles are 34°. All Nb–O bond lengths are 2.04 Å. Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with three equivalent NbO6 octahedra and corners with six NbO5 square pyramids. The corner-sharing octahedral tilt angles are 56°. There is three shorter (1.77 Å) and one longer (1.78 Å) Al–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Rb and three Nb atoms. In the second O site, O is bonded in a 4-coordinate geometry to one Rb and three Nb atoms. In the third O site, O is bonded in a distorted rectangular see-saw-like geometry to one Rb and three Nb atoms. In the fourth O site, O is bonded in a distorted T-shaped geometry to one Rb and three Nb atoms. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Rb and three Nb atoms. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Nb atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Rb and two equivalent Nb atoms. In the eighth O site, O is bonded in a distorted T-shaped geometry to two Nb and one Al atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to three Nb atoms. In the tenth O site, O is bonded in a T-shaped geometry to three Nb atoms. In the eleventh O site, O is bonded in a 1-coordinate geometry to three equivalent Nb and one Al atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to three Nb atoms. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti2Nb3Cu3O16 by Materials Project

Li4Ti2Nb3Cu3O16 is Hausmannite-derived structured and crystallizes in the monoclinic Cm 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 four CuO6 octahedra and corners with five NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.98–2.17 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one CuO6 octahedra, corners with two equivalent NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Li–O bond distances ranging from 1.89–2.09 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with two equivalent CuO6 octahedra, corners with two equivalent TiO5 square pyramids, an edgeedge with one CuO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 59–71°. There are a spread of Li–O bond distances ranging from 1.89–2.25 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NbO6 octahedra, corners with five CuO6 octahedra, and corners with three equivalent TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 53–67°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 square pyramids that share corners with two equivalent NbO6 octahedra, corners with two equivalent CuO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one NbO6 octahedra, and edges with two equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ti–O bond distances ranging from 1.80–2.08 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.82–2.38 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with four equivalent CuO6 octahedra, an edgeedge with one TiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.93–2.15 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO5 square pyramid, corners with four LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, edges with two equivalent CuO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.90–2.11 Å. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent NbO6 octahedra, edges with two equivalent CuO6 octahedra, an edgeedge with one TiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.95–2.48 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent TiO5 square pyramids, corners with four LiO4 tetrahedra, edges with four equivalent NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 2.05–2.29 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb5+, and one Cu+1.67+ atom. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Cu+1.67+ atoms to form a mixture of distorted corner and edge-sharing OLiTiCu2 tetrahedra. In the third O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Cu+1.67+ atoms to form distorted OLiNbCu2 tetrahedra that share corners with five OLiTiNbCu tetrahedra and an edgeedge with one OLiTiCu2 tetrahedra. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent Cu+1.67+ atoms to form corner-sharing OLiNbCu2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one Cu+1.67+ atom to form corner-sharing OLiNb2Cu tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Ti4+, one Nb5+, and one Cu+1.67+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Cu+1.67+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two equivalent Nb5+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, one Nb5+, and one Cu+1.67+ atom to form a mixture of distorted corner and edge-sharing OLiTiNbCu tetrahedra. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one Cu+1.67+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, one Nb5+, and one Cu+1.67+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent Nb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KSm2Sb3Se8 by Materials Project

KSm2Sb3Se8 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.37–3.67 Å. There are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share a cornercorner with one SbSe6 octahedra, edges with two equivalent SbSe6 octahedra, and edges with four equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of Sm–Se bond distances ranging from 2.89–3.11 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.99–3.45 Å. There are three inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with six SbSe6 octahedra, edges with two SbSe6 octahedra, and edges with two equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 4–93°. There are a spread of Sb–Se bond distances ranging from 2.63–2.91 Å. In the second Sb3+ site, Sb3+ is bonded to six Se2- atoms to form SbSe6 octahedra that share corners with two equivalent SbSe5 square pyramids, edges with four SbSe6 octahedra, edges with two equivalent SmSe7 pentagonal bipyramids, and an edgeedge with one SbSe5 square pyramid. There are a spread of Sb–Se bond distances ranging from 2.75–3.05 Å. In the third Sb3+ site, Sb3+ is bonded to six Se2- atoms to form distorted SbSe6 octahedra that share a cornercorner with one SmSe7 pentagonal bipyramid, corners with four equivalent SbSe5 square pyramids, edges with four SbSe6 octahedra, and an edgeedge with one SbSe5 square pyramid. There are a spread of Sb–Se bond distances ranging from 2.67–3.36 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Sm3+ atoms to form distorted SeSm5 square pyramids that share corners with eight SeK2Sm2Sb square pyramids, a cornercorner with one SeKSm2Sb2 trigonal bipyramid, edges with six SeSm5 square pyramids, and edges with two equivalent SeKSm2Sb2 trigonal bipyramids. In the second Se2- site, Se2- is bonded to two equivalent K1+, two equivalent Sm3+, and one Sb3+ atom to form distorted SeK2Sm2Sb square pyramids that share corners with nine SeSm5 square pyramids, corners with two equivalent SeKSm2Sb2 trigonal bipyramids, edges with two equivalent SeKSb5 octahedra, edges with five SeSm5 square pyramids, and edges with two equivalent SeKSm2Sb2 trigonal bipyramids. In the third Se2- site, Se2- is bonded to one K1+, two Sm3+, and two equivalent Sb3+ atoms to form distorted SeKSm2Sb2 trigonal bipyramids that share corners with three equivalent SeKSb5 octahedra, corners with four SeSm5 square pyramids, corners with two equivalent SeKSm2Sb2 trigonal bipyramids, an edgeedge with one SeKSb5 octahedra, and edges with eight SeSm5 square pyramids. The corner-sharing octahedra tilt angles range from 8–53°. In the fourth Se2- site, Se2- is bonded in a 4-coordinate geometry to three Sm3+ and one Sb3+ atom. In the fifth Se2- site, Se2- is bonded to one Sm3+ and four Sb3+ atoms to form SeSmSb4 square pyramids that share corners with four equivalent SeKSb5 octahedra, corners with four SeSm5 square pyramids, a cornercorner with one SeKSm2Sb2 trigonal bipyramid, an edgeedge with one SeKSb5 octahedra, and edges with five SeSmSb4 square pyramids. The corner-sharing octahedra tilt angles range from 3–78°. In the sixth Se2- site, Se2- is bonded to two equivalent K1+ and three Sb3+ atoms to form distorted SeK2Sb3 square pyramids that share corners with two equivalent SeKSb5 octahedra, corners with seven SeK2Sm2Sb square pyramids, edges with two equivalent SeKSb5 octahedra, edges with five SeK2Sm2Sb square pyramids, and edges with two equivalent SeKSm2Sb2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 39°. In the seventh Se2- site, Se2- is bonded to one K1+ and five Sb3+ atoms to form SeKSb5 octahedra that share corners with six SeSmSb4 square pyramids, corners with three equivalent SeKSm2Sb2 trigonal bipyramids, edges with two equivalent SeKSb5 octahedra, edges with seven SeK2Sm2Sb square pyramids, and an edgeedge with one SeKSm2Sb2 trigonal bipyramid. In the eighth Se2- site, Se2- is bonded to two equivalent K1+, two equivalent Sm3+, and one Sb3+ atom to form distorted SeK2Sm2Sb square pyramids that share corners with six SeK2Sb3 square pyramids, edges with two equivalent SeKSb5 octahedra, edges with seven SeSm5 square pyramids, and edges with two equivalent SeKSm2Sb2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr3(Al2C3)2 by Materials Project

Zr3Al4C6 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing ZrC6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–C bond lengths are 2.38 Å. In the second Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.35 Å) and three longer (2.40 Å) Zr–C bond lengths. In the third Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.35 Å) and three longer (2.40 Å) Zr–C bond lengths. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.96 Å) and one longer (2.18 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with six equivalent AlC4 tetrahedra, corners with four AlC4 trigonal pyramids, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are one shorter (1.95 Å) and three longer (2.13 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with six equivalent AlC4 tetrahedra, corners with four AlC4 trigonal pyramids, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are one shorter (1.95 Å) and three longer (2.13 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.96 Å) and one longer (2.18 Å) Al–C bond lengths. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CZr3Al3 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the second C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Al3+ atoms to form CZr3Al3 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine CZr6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the third C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CZr3Al3 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 66°. In the fourth C4- site, C4- is bonded to six Zr4+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fifth C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Al3+ atoms to form CZr3Al3 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine CZr3Al3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the sixth C4- site, C4- is bonded to six Zr4+ atoms to form a mixture of corner and edge-sharing CZr6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Al4C5 by Materials Project

Zr2Al4C5 crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.37 Å) and three longer (2.40 Å) Zr–C bond lengths. In the second Zr4+ site, Zr4+ is bonded to six C4- atoms to form ZrC6 octahedra that share corners with three equivalent ZrC6 octahedra, corners with three equivalent AlC4 tetrahedra, edges with nine ZrC6 octahedra, and edges with three equivalent AlC4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.37 Å) and three longer (2.40 Å) Zr–C bond lengths. There are four inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.96 Å) and one longer (2.19 Å) Al–C bond lengths. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with six equivalent AlC4 tetrahedra, corners with four AlC4 trigonal pyramids, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are one shorter (1.95 Å) and three longer (2.14 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent ZrC6 octahedra, corners with six equivalent AlC4 tetrahedra, corners with four AlC4 trigonal pyramids, and edges with three equivalent ZrC6 octahedra. The corner-sharing octahedral tilt angles are 11°. There are one shorter (1.95 Å) and three longer (2.13 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of edge and corner-sharing AlC4 trigonal pyramids. There are three shorter (1.97 Å) and one longer (2.18 Å) Al–C bond lengths. There are five inequivalent C4- sites. In the first C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Al3+ atoms to form CZr3Al3 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine CZr3Al3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CZr3Al3 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the third C4- site, C4- is bonded to six Zr4+ atoms to form a mixture of edge and corner-sharing CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the fourth C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CZr3Al3 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 65°. In the fifth C4- site, C4- is bonded to three equivalent Zr4+ and three equivalent Al3+ atoms to form CZr3Al3 octahedra that share corners with three equivalent CZr6 octahedra, corners with three equivalent CAl5 trigonal bipyramids, and edges with nine CZr6 octahedra. The corner-sharing octahedral tilt angles are 1°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ga9Ru5 by Materials Project

Sm2Ru5Ga9 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are four inequivalent Sm sites. In the first Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. In the second Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. In the third Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. In the fourth Sm site, Sm is bonded to two equivalent Ru and ten Ga atoms to form distorted SmGa10Ru2 cuboctahedra that share corners with four equivalent SmGa10Ru2 cuboctahedra, faces with two equivalent RuSm4Ga8 cuboctahedra, and faces with four equivalent SmGa10Ru2 cuboctahedra. Both Sm–Ru bond lengths are 3.11 Å. There are eight shorter (3.03 Å) and two longer (3.11 Å) Sm–Ga bond lengths. There are six inequivalent Ru sites. In the first Ru site, Ru is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.44–2.97 Å. In the second Ru site, Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.61 Å. In the third Ru site, Ru is bonded to four Sm and eight Ga atoms to form RuSm4Ga8 cuboctahedra that share corners with four equivalent RuSm4Ga8 cuboctahedra, edges with four equivalent GaSm4Ru2 octahedra, and faces with four SmGa10Ru2 cuboctahedra. All Ru–Ga bond lengths are 2.76 Å. In the fourth Ru site, Ru is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Ru–Ga bond distances ranging from 2.44–2.97 Å. In the fifth Ru site, Ru is bonded in a distorted body-centered cubic geometry to eight equivalent Ga atoms. All Ru–Ga bond lengths are 2.61 Å. In the sixth Ru site, Ru is bonded to four Sm and eight Ga atoms to form RuSm4Ga8 cuboctahedra that share corners with four equivalent RuSm4Ga8 cuboctahedra, edges with four equivalent GaSm4Ru2 octahedra, and faces with four SmGa10Ru2 cuboctahedra. All Ru–Ga bond lengths are 2.76 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to two Sm, five Ru, and three equivalent Ga atoms. There are two shorter (2.60 Å) and one longer (2.82 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four Sm and two Ru atoms to form GaSm4Ru2 octahedra that share corners with four equivalent GaSm4Ru2 octahedra and edges with four equivalent RuSm4Ga8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two Sm, five Ru, and three equivalent Ga atoms. There are two shorter (2.60 Å) and one longer (2.82 Å) Ga–Ga bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaBeOs2 by Materials Project

BeLaOs2 crystallizes in the cubic F-43m space group. The structure is three-dimensional. Be2+ is bonded to four equivalent Os2- atoms to form BeOs4 tetrahedra that share corners with four equivalent OsLa4Os4 tetrahedra, corners with twelve equivalent BeOs4 tetrahedra, corners with twelve equivalent LaOs10 tetrahedra, edges with six equivalent OsLa4Os4 tetrahedra, and faces with four equivalent LaOs10 tetrahedra. All Be–Os bond lengths are 2.82 Å. La2+ is bonded to ten Os2- atoms to form distorted LaOs10 tetrahedra that share corners with six equivalent LaOs10 tetrahedra, corners with twelve equivalent BeOs4 tetrahedra, corners with sixteen OsLa4Os4 tetrahedra, edges with six equivalent OsLa6Be4Os4 tetrahedra, faces with four equivalent BeOs4 tetrahedra, faces with four equivalent OsLa4Os4 tetrahedra, and faces with twelve equivalent LaOs10 tetrahedra. There are four shorter (2.82 Å) and six longer (3.25 Å) La–Os bond lengths. There are two inequivalent Os2- sites. In the first Os2- site, Os2- is bonded to four equivalent La2+ and four equivalent Os2- atoms to form distorted OsLa4Os4 tetrahedra that share corners with four equivalent BeOs4 tetrahedra, corners with twelve equivalent LaOs10 tetrahedra, corners with twelve equivalent OsLa6Be4Os4 tetrahedra, edges with six equivalent BeOs4 tetrahedra, edges with twelve equivalent OsLa4Os4 tetrahedra, faces with four equivalent LaOs10 tetrahedra, and faces with four equivalent OsLa6Be4Os4 tetrahedra. All Os–Os bond lengths are 2.82 Å. In the second Os2- site, Os2- is bonded to four equivalent Be2+, six equivalent La2+, and four equivalent Os2- atoms to form distorted OsLa6Be4Os4 tetrahedra that share corners with four equivalent LaOs10 tetrahedra, corners with eighteen OsLa4Os4 tetrahedra, edges with six equivalent LaOs10 tetrahedra, and faces with sixteen OsLa4Os4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiO by Materials Project

TiO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are twelve inequivalent Ti2+ sites. In the first Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four TiO6 octahedra, corners with two equivalent TiO5 square pyramids, an edgeedge with one TiO6 octahedra, and edges with nine TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Ti–O bond distances ranging from 2.06–2.17 Å. In the second Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent TiO5 square pyramids, edges with ten TiO6 octahedra, and edges with two equivalent TiO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.11 Å) and four longer (2.14 Å) Ti–O bond lengths. In the third Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with four equivalent TiO5 square pyramids, edges with ten TiO6 octahedra, and edges with two equivalent TiO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.13 Å) and four longer (2.14 Å) Ti–O bond lengths. In the fourth Ti2+ site, Ti2+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with five TiO5 square pyramids, edges with seven TiO6 octahedra, and an edgeedge with one TiO5 square pyramid. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Ti–O bond distances ranging from 2.10–2.17 Å. In the fifth Ti2+ site, Ti2+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with five TiO5 square pyramids, edges with seven TiO6 octahedra, and an edgeedge with one TiO5 square pyramid. The corner-sharing octahedra tilt angles range from 16–19°. There are a spread of Ti–O bond distances ranging from 2.09–2.18 Å. In the sixth Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, edges with seven TiO6 octahedra, and edges with four TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–17°. There are a spread of Ti–O bond distances ranging from 2.08–2.23 Å. In the seventh Ti2+ site, Ti2+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra, edges with eight TiO6 octahedra, and edges with four TiO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–O bond distances ranging from 2.10–2.18 Å. In the eighth Ti2+ site, Ti2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.02 Å) and two longer (2.10 Å) Ti–O bond lengths. In the ninth Ti2+ site, Ti2+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with five TiO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with five TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.06–2.15 Å. In the tenth Ti2+ site, Ti2+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with five TiO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with five TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.13–2.18 Å. In the eleventh Ti2+ site, Ti2+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with five TiO5 square pyramids, and edges with five TiO5 square pyramids. The corner-sharing octahedral tilt angles are 9°. There are a spread of Ti–O bond distances ranging from 2.05–2.16 Å. In the twelfth Ti2+ site, Ti2+ is bonded to five O2- atoms to form TiO5 square pyramids that share corners with five TiO5 square pyramids, an edgeedge with one TiO6 octahedra, and edges with five TiO5 square pyramids. There are a spread of Ti–O bond distances ranging from 2.01–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to six Ti2+ atoms to form OTi6 octahedra that share corners with six OTi6 octahedra, edges with seven OTi6 octahedra, and edges with four OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–17°. In the second O2- site, O2- is bonded to six Ti2+ atoms to form OTi6 octahedra that share corners with four equivalent OTi6 octahedra, edges with eight OTi6 octahedra, and edges with four OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 0–3°. In the third O2- site, O2- is bonded to six Ti2+ atoms to form OTi6 octahedra that share corners with four OTi6 octahedra, corners with two equivalent OTi5 square pyramids, an edgeedge with one OTi6 octahedra, and edges with nine OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 9–17°. In the fourth O2- site, O2- is bonded to five Ti2+ atoms to form OTi5 square pyramids that share corners with two equivalent OTi6 octahedra, corners with five OTi5 square pyramids, edges with seven OTi6 octahedra, and an edgeedge with one OTi5 square pyramid. The corner-sharing octahedral tilt angles are 16°. In the fifth O2- site, O2- is bonded to five Ti2+ atoms to form OTi5 square pyramids that share corners with two equivalent OTi6 octahedra, corners with five OTi5 square pyramids, edges with seven OTi6 octahedra, and an edgeedge with one OTi5 square pyramid. The corner-sharing octahedra tilt angles range from 15–16°. In the sixth O2- site, O2- is bonded to six Ti2+ atoms to form OTi6 octahedra that share corners with two equivalent OTi6 octahedra, corners with four equivalent OTi5 square pyramids, edges with ten OTi6 octahedra, and edges with two equivalent OTi5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the seventh O2- site, O2- is bonded to six Ti2+ atoms to form OTi6 octahedra that share corners with two equivalent OTi6 octahedra, corners with four equivalent OTi5 square pyramids, edges with ten OTi6 octahedra, and edges with two equivalent OTi5 square pyramids. The corner-sharing octahedral tilt angles are 0°. In the eighth O2- site, O2- is bonded to five Ti2+ atoms to form OTi5 square pyramids that share corners with two equivalent OTi6 octahedra, corners with five OTi5 square pyramids, and edges with five OTi5 square pyramids. The corner-sharing octahedra tilt angles range from 9–13°. In the ninth O2- site, O2- is bonded to five Ti2+ atoms to form OTi5 square pyramids that share corners with five OTi5 square pyramids, an edgeedge with one OTi6 octahedra, and edges with five OTi5 square pyramids. In the tenth O2- site, O2- is bonded to five Ti2+ atoms to form OTi5 square pyramids that share corners with five OTi5 square pyramids, edges with two equivalent OTi6 octahedra, and edges with five OTi5 square pyramids. In the eleventh O2- site, O2- is bonded to five Ti2+ atoms to form OTi5 square pyramids that share corners with five OTi5 square pyramids, edges with two equivalent OTi6 octahedra, and edges with five OTi5 square pyramids. In the twelfth O2- site, O2- is bonded in a square co-planar geometry to four Ti2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ca6Tl5Cu9O29 by Materials Project

Ba6Ca6Cu9Tl5O29 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.02 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–2.97 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.03 Å. There are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.51 Å) and four longer (2.55 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Ca–O bond lengths are 2.51 Å. In the third Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.43 Å) and four longer (2.59 Å) Ca–O bond lengths. There are five inequivalent Cu+2.11+ sites. In the first Cu+2.11+ site, Cu+2.11+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.94 Å) and one longer (2.72 Å) Cu–O bond lengths. In the second Cu+2.11+ site, Cu+2.11+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the third Cu+2.11+ site, Cu+2.11+ is bonded in a distorted rectangular see-saw-like geometry to five O2- atoms. There are four shorter (1.94 Å) and one longer (2.73 Å) Cu–O bond lengths. In the fourth Cu+2.11+ site, Cu+2.11+ is bonded to five O2- atoms to form distorted CuO5 square pyramids that share a cornercorner with one TlO6 octahedra and corners with four equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.95 Å) and one longer (2.69 Å) Cu–O bond lengths. In the fifth Cu+2.11+ site, Cu+2.11+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. There are three inequivalent Tl3+ sites. In the first Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.04–2.75 Å. In the second Tl3+ site, Tl3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TlO6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Tl–O bond distances ranging from 2.03–2.75 Å. In the third Tl3+ site, Tl3+ is bonded to six O2- atoms to form TlO6 octahedra that share corners with four equivalent TlO6 octahedra, corners with two equivalent CuO5 square pyramids, and edges with four equivalent TlO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.10 Å) and four longer (2.74 Å) Tl–O bond lengths. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.11+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OBa2Ca2Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded to four Ca2+ and two equivalent Cu+2.11+ atoms to form distorted OCa4Cu2 octahedra that share corners with eight OBa2Ca2Cu2 octahedra, edges with three OBa2Ca2Cu2 octahedra, and faces with four equivalent OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the third O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu+2.11+, and one Tl3+ atom. In the fourth O2- site, O2- is bonded to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.11+ atoms to form distorted OBa2Ca2Cu2 octahedra that share corners with ten OBaTl5 octahedra, edges with three OCa4Cu2 octahedra, and faces with four equivalent OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Ca2+, and two equivalent Cu+2.11+ atoms. In the sixth O2- site, O2- is bonded to one Ba2+ and five Tl3+ atoms to form a mixture of distorted corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 9–45°. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Cu+2.11+, and one Tl3+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Cu+2.11+, and one Tl3+ atom. In the ninth O2- site, O2- is bonded to one Ba2+ and five Tl3+ atoms to form a mixture of distorted corner and edge-sharing OBaTl5 octahedra. The corner-sharing octahedra tilt angles range from 9–44°. In the tenth O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+2.11+ atoms to form a mixture of corner, edge, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded to two equivalent Ba2+ and four equivalent Tl3+ atoms to form a mixture of corner and edge-sharing OBa2Tl4 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗