Engineering Papers⌕ Search

SEARCH · Engineering Papers

Results for “equivalent”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

Quote a phrase for an exact phrase match. Source license links do not imply unrestricted reuse.

At least 325 records · Page 18
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on Cu3Ag2Bi7Pb3S16 by Materials Project

Ag2Cu3Pb3Bi7S16 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/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 distorted AgS6 octahedra that share corners with five BiS6 octahedra, edges with four equivalent AgS6 octahedra, and edges with six BiS6 octahedra. The corner-sharing octahedra tilt angles range from 9–14°. There are a spread of Ag–S bond distances ranging from 2.45–3.16 Å. In the second Ag1+ site, Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share corners with five BiS6 octahedra, edges with four equivalent AgS6 octahedra, edges with six BiS6 octahedra, and edges with two equivalent PbS5 square pyramids. The corner-sharing octahedra tilt angles range from 9–16°. There are a spread of Ag–S bond distances ranging from 2.45–3.17 Å. There are three inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.86 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two BiS6 octahedra, corners with four CuS4 trigonal pyramids, and edges with two equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 15–77°. There are a spread of Cu–S bond distances ranging from 2.28–2.94 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form distorted CuS4 trigonal pyramids that share corners with two BiS6 octahedra, corners with two equivalent PbS5 square pyramids, and corners with four CuS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 22–81°. There are a spread of Cu–S bond distances ranging from 2.29–2.72 Å. There are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Pb–S bond distances ranging from 2.93–3.04 Å. In the second Pb2+ site, Pb2+ is bonded to five S2- atoms to form distorted PbS5 square pyramids that share corners with three BiS6 octahedra, corners with two equivalent CuS4 trigonal pyramids, edges with two equivalent AgS6 octahedra, edges with three BiS6 octahedra, and edges with two equivalent PbS5 square pyramids. The corner-sharing octahedra tilt angles range from 14–17°. There are one shorter (2.89 Å) and four longer (3.03 Å) Pb–S bond lengths. In the third Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Pb–S bond distances ranging from 2.91–3.34 Å. There are seven inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.63–3.03 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, an edgeedge with one AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are a spread of Bi–S bond distances ranging from 2.64–3.25 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 two equivalent BiS6 octahedra, a cornercorner with one PbS5 square pyramid, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 3–16°. There are a spread of Bi–S bond distances ranging from 2.69–3.07 Å. In the fourth Bi3+ site, Bi3+ is bonded to six S2- atoms to form distorted BiS6 octahedra that share a cornercorner with one AgS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with two equivalent AgS6 octahedra, edges with four BiS6 octahedra, and edges with two equivalent CuS4 trigonal pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Bi–S bond distances ranging from 2.66–3.19 Å. In the fifth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one AgS6 octahedra, corners with two equivalent PbS5 square pyramids, a cornercorner with one CuS4 trigonal pyramid, edges with two equivalent AgS6 octahedra, edges with four BiS6 octahedra, and an edgeedge with one PbS5 square pyramid. The corner-sharing octahedral tilt angles are 9°. There are a spread of Bi–S bond distances ranging from 2.68–3.12 Å. In the sixth Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, edges with three equivalent AgS6 octahedra, and edges with seven BiS6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Bi–S bond distances ranging from 2.76–2.99 Å. In the seventh Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent AgS6 octahedra, corners with two equivalent BiS6 octahedra, a cornercorner with one CuS4 trigonal pyramid, an edgeedge with one AgS6 octahedra, edges with seven BiS6 octahedra, and edges with two equivalent PbS5 square pyramids. The corner-sharing octahedra tilt angles range from 3–10°. There are a spread of Bi–S bond distances ranging from 2.78–2.98 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cu1+, one Pb2+, and two equivalent Bi3+ atoms. In the second S2- site, S2- is bonded to one Pb2+ and five Bi3+ atoms to form SBi5Pb octahedra that share corners with four SAg3Bi3 octahedra and edges with ten SBi5Pb octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cu1+, two equivalent Pb2+, and one Bi3+ atom. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one Cu1+ and three Bi3+ atoms. In the fifth S2- site, S2- is bonded to two equivalent Ag1+, one Pb2+, and three Bi3+ atoms to form SAg2Bi3Pb octahedra that share corners with two equivalent SAg3Bi3 octahedra, corners with two equivalent SBi5 square pyramids, edges with five SAg2Bi3Pb octahedra, and edges with three equivalent SBi5 square pyramids. The corner-sharing octahedral tilt angles are 4°. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to one Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the seventh S2- site, S2- is bonded to three equivalent Ag1+ and three Bi3+ atoms to form distorted SAg3Bi3 octahedra that share corners with four SBi5Pb octahedra, a cornercorner with one SCu3Bi trigonal pyramid, and edges with ten SBi5Pb octahedra. The corner-sharing octahedral tilt angles are 4°. In the eighth S2- site, S2- is bonded in a 5-coordinate geometry to one Ag1+, two equivalent Pb2+, and two equivalent Bi3+ atoms. In the ninth S2- site, S2- is bonded to three Cu1+ and one Bi3+ atom to form SCu3Bi trigonal pyramids that share a cornercorner with one SAg3Bi3 octahedra, corners with four SCu3Bi trigonal pyramids, and edges with two equivalent SCuBi3Pb2 octahedra. The corner-sharing octahedral tilt angles are 14°. In the tenth S2- site, S2- is bonded to three equivalent Ag1+ and three Bi3+ atoms to form distorted SAg3Bi3 octahedra that share corners with two equivalent SAg2Bi3Pb octahedra, corners with two equivalent SBi5 square pyramids, a cornercorner with one SCu3Bi trigonal pyramid, edges with seven SAg2Bi3Pb octahedra, and an edgeedge with one SBi5 square pyramid. The corner-sharing octahedral tilt angles are 4°. In the eleventh S2- site, S2- is bonded to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms to form distorted SCuBi3Pb2 octahedra that share a cornercorner with one SAg2Bi3Pb octahedra, a cornercorner with one SCu3Bi trigonal pyramid, edges with six SBi5Pb octahedra, and edges with two equivalent SCu3Bi trigonal pyramids. The corner-sharing octahedral tilt angles are 5°. In the twelfth S2- site, S2- is bonded to three Cu1+ and one Bi3+ atom to form distorted SCu3Bi trigonal pyramids that share corners with two SAg3Bi3 octahedra and corners with four SCu3Bi trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–93°. In the thirteenth S2- site, S2- is bonded to two equivalent Ag1+, one Pb2+, and three Bi3+ atoms to form a mixture of distorted edge and corner-sharing SAg2Bi3Pb octahedra. The corner-sharing octahedra tilt angles range from 4–6°. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to one Cu1+, two equivalent Pb2+, and three Bi3+ atoms. In the fifteenth S2- site, S2- is bonded to five Bi3+ atoms to form SBi5 square pyramids that share corners with four SAg3Bi3 octahedra, edges with four SAg3Bi3 octahedra, and edges with four equivalent SBi5 square pyramids. The corner-sharing octahedra tilt angles range from 4–6°. In the sixteenth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3Mn6O18 by Materials Project

Li4Ti3Mn6O18 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent MnO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three MnO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 9–76°. There are a spread of Li–O bond distances ranging from 2.10–2.47 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.31–2.58 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.09–2.72 Å. In the fourth 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 2.19–2.52 Å. There are three 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 MnO6 octahedra, a cornercorner with one LiO5 trigonal bipyramid, and edges with four TiO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–O bond distances ranging from 1.92–2.07 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four MnO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.01 Å. There are six inequivalent Mn+3.33+ sites. In the first Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent LiO5 trigonal bipyramids, edges with six MnO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 1.93–1.96 Å. In the second Mn+3.33+ site, Mn+3.33+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Mn–O bond distances ranging from 1.96–2.12 Å. In the third Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, edges with four MnO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mn–O bond distances ranging from 1.96–2.26 Å. In the fourth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four MnO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–1.97 Å. In the fifth Mn+3.33+ site, Mn+3.33+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with four MnO6 octahedra, and edges with two equivalent MnO5 square pyramids. The corner-sharing octahedra tilt angles range from 51–65°. There are a spread of Mn–O bond distances ranging from 1.95–2.09 Å. In the sixth Mn+3.33+ site, Mn+3.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent MnO5 square pyramids, and edges with four MnO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mn+3.33+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth 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 OLiTiMn2 trigonal pyramids and edges with two equivalent OLi2Ti3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.33+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Mn+3.33+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.33+ atoms to form OLi2Mn3 square pyramids that share corners with two equivalent OLi2Mn3 square pyramids, edges with three OLi2Mn3 square pyramids, and edges with two equivalent OLiTiMn2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three Mn+3.33+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ti4+ and two equivalent Mn+3.33+ atoms. In the tenth O2- site, O2- is bonded to one Li1+, one Ti4+, and two equivalent Mn+3.33+ atoms to form distorted OLiTiMn2 trigonal pyramids that share corners with two equivalent OLi2Ti3 trigonal bipyramids, corners with two equivalent OLiTiMn2 trigonal pyramids, and edges with two equivalent OLi2Mn3 square pyramids. In the eleventh O2- site, O2- is bonded in a distorted square co-planar geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one Mn+3.33+ atom to form distorted edge-sharing OLi2Ti2Mn trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three Mn+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Ti4+, and one Mn+3.33+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+ and three Mn+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLi2Mn3 square pyramids. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent Mn+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and two equivalent Mn+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn6(BO3)6 by Materials Project

Li5Mn6(BO3)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are three shorter (1.99 Å) and one longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are three shorter (1.99 Å) and one longer (2.03 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.04 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.06 Å. There are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.23 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.20 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.21 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.21 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 square pyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.19 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the second O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.17+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.17+ and one B3+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with seven OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with seven OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.17+ and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.17+ and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted corner and edge-sharing OLiMn2B tetrahedra. In the twenty-sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn6(BO3)6 by Materials Project

Li5Mn6(BO3)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There is three shorter (1.98 Å) and one longer (2.01 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There is two shorter (1.98 Å) and two longer (1.99 Å) Li–O bond length. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are three shorter (2.00 Å) and one longer (2.04 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.03 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.05 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. There are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.22 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.18 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.22 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.18 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.21 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.21 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.40 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the second O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.17+ and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn+2.17+ and one B3+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the ninth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the tenth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.17+ and one B3+ atom. In the twenty-eighth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn+2.17+ and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn6(BO3)6 by Materials Project

Li5Mn6(BO3)6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are three shorter (2.00 Å) and one longer (2.04 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and corners with six MnO5 trigonal bipyramids. There is two shorter (1.98 Å) and two longer (2.00 Å) Li–O bond length. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with six MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.96–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.00–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are three shorter (2.01 Å) and one longer (2.05 Å) Li–O bond lengths. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There is three shorter (1.98 Å) and one longer (2.01 Å) Li–O bond length. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent MnO5 square pyramids, corners with two equivalent LiO4 tetrahedra, and corners with four MnO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 1.99–2.03 Å. There are six inequivalent Mn+2.17+ sites. In the first Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.19 Å. In the second Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.24 Å. In the third Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.22 Å. In the fourth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form MnO5 square pyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 square pyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.18 Å. In the fifth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.21 Å. In the sixth Mn+2.17+ site, Mn+2.17+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share corners with five LiO4 tetrahedra and edges with two equivalent MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.23 Å. There are ten inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.40 Å) B–O bond length. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with six OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn+2.17+ and one B3+ atom. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the sixth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the ninth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the tenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.17+ and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the fourteenth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the fifteenth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra. In the sixteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted OLiMn2B tetrahedra that share corners with six OLi2MnB tetrahedra and an edgeedge with one OLiMn2B tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mn+2.17+ and one B3+ atom. In the twentieth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-first O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twenty-second O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-third O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.17+, and one B3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent Mn+2.17+, and one B3+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Mn+2.17+ and one B3+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form a mixture of distorted edge and corner-sharing OLiMn2B tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one Li1+, two equivalent Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLiMn2B tetrahedra. In the twenty-ninth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form distorted corner-sharing OLi2MnB tetrahedra. In the thirtieth O2- site, O2- is bonded to two Li1+, one Mn+2.17+, and one B3+ atom to form corner-sharing OLi2MnB tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Ti3V6O18 by Materials Project

Li4Ti3V6O18 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–75°. There are a spread of Li–O bond distances ranging from 2.09–2.30 Å. In the second Li1+ site, Li1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.17–2.71 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two equivalent VO6 octahedra, corners with three TiO6 octahedra, an edgeedge with one TiO6 octahedra, edges with three VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 12–76°. There are a spread of Li–O bond distances ranging from 2.09–2.32 Å. In the fourth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of Li–O bond distances ranging from 2.20–2.71 Å. There are three 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 VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with four TiO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.89–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO5 trigonal bipyramids, edges with two equivalent TiO6 octahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one LiO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 50°. There are a spread of Ti–O bond distances ranging from 1.90–2.14 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four VO5 square pyramids and edges with four TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.93–2.00 Å. There are six inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO5 trigonal bipyramids, edges with six VO6 octahedra, and edges with two LiO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the second V+3.33+ site, V+3.33+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of V–O bond distances ranging from 1.99–2.05 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 2.01–2.07 Å. In the fourth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four VO5 square pyramids, edges with two equivalent TiO6 octahedra, and edges with two equivalent VO6 octahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the fifth V+3.33+ site, V+3.33+ is bonded to five O2- atoms to form VO5 square pyramids that share corners with two equivalent TiO6 octahedra, corners with four VO6 octahedra, and edges with two equivalent VO5 square pyramids. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of V–O bond distances ranging from 1.98–2.05 Å. In the sixth V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with two equivalent VO5 square pyramids, edges with four VO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 50°. There are a spread of V–O bond distances ranging from 1.99–2.07 Å. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.33+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to three V+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the fourth 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 OLi2V3 trigonal bipyramids and edges with two equivalent OLi2Ti3 trigonal bipyramids. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three V+3.33+ atoms. In the sixth O2- site, O2- is bonded to two Li1+ and three V+3.33+ atoms to form distorted OLi2V3 trigonal bipyramids that share corners with four OLi2Ti3 trigonal bipyramids and edges with two equivalent OLi2Ti2V square pyramids. In the seventh O2- site, O2- is bonded to two equivalent Li1+ and three V+3.33+ atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three V+3.33+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+ and two equivalent V+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent V+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Ti4+ atoms. In the twelfth O2- site, O2- is bonded to two equivalent Li1+, two equivalent Ti4+, and one V+3.33+ atom to form distorted OLi2Ti2V square pyramids that share edges with two equivalent OLi2Ti2V square pyramids and edges with two equivalent OLi2V3 trigonal bipyramids. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and three V+3.33+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, two equivalent Ti4+, and one V+3.33+ atom. In the fifteenth O2- site, O2- is bonded to two equivalent Li1+ and three V+3.33+ atoms to form a mixture of edge and corner-sharing OLi2V3 square pyramids. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+, one Ti4+, and two equivalent V+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two equivalent V+3.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Molybdenum Carbide MAX Phase-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (2.09 Å) and three longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–12°. There are three shorter (2.02 Å) and three longer (2.31 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are three shorter (2.05 Å) and three longer (2.21 Å) Li–O bond lengths. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are three shorter (2.10 Å) and three longer (2.23 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are three shorter (2.10 Å) and three longer (2.22 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are three shorter (2.14 Å) and three longer (2.15 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. All Li–O bond lengths are 2.10 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 six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are three shorter (2.03 Å) and three longer (2.05 Å) Mn–O bond lengths. 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 six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–7°. There are three shorter (2.03 Å) and three longer (2.05 Å) Mn–O bond lengths. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–12°. There are three shorter (1.97 Å) and three longer (2.03 Å) Co–O bond lengths. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are three shorter (2.02 Å) and three longer (2.06 Å) Co–O bond lengths. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 3–9°. There are three shorter (1.99 Å) and three longer (2.03 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–10°. In the second O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the ninth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni6SnTe2 by Materials Project

Ni6SnTe2 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. there are eight inequivalent Ni sites. In the first Ni site, Ni is bonded to eight Ni and four equivalent Sn atoms to form NiNi8Sn4 cuboctahedra that share corners with four equivalent NiNi8Sn4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with eight equivalent NiNi8Sn2Te2 cuboctahedra, faces with four equivalent SnNi12 cuboctahedra, faces with eight NiNi8Sn4 cuboctahedra, and a faceface with one TeNi8 hexagonal bipyramid. There are four shorter (2.63 Å) and four longer (2.64 Å) Ni–Ni bond lengths. All Ni–Sn bond lengths are 2.68 Å. In the second Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. There are two shorter (2.64 Å) and six longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the third Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. There are two shorter (2.64 Å) and two longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the fourth Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. All Ni–Ni bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. In the fifth Ni site, Ni is bonded in a 5-coordinate geometry to four Ni and five Te atoms. There are one shorter (2.51 Å) and four longer (2.69 Å) Ni–Te bond lengths. In the sixth Ni site, Ni is bonded to eight Ni, two equivalent Sn, and two equivalent Te atoms to form distorted NiNi8Sn2Te2 cuboctahedra that share corners with four equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent NiNi8Sn4 cuboctahedra, edges with four equivalent SnNi12 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with two equivalent SnNi12 cuboctahedra, faces with ten NiNi8Sn4 cuboctahedra, and faces with two equivalent TeNi8 hexagonal bipyramids. All Ni–Ni bond lengths are 2.68 Å. Both Ni–Sn bond lengths are 2.63 Å. Both Ni–Te bond lengths are 2.58 Å. In the seventh Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. There are two shorter (2.63 Å) and four longer (2.68 Å) Ni–Ni bond lengths. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. In the eighth Ni site, Ni is bonded in a 10-coordinate geometry to six Ni, two equivalent Sn, and two equivalent Te atoms. Both Ni–Ni bond lengths are 2.63 Å. Both Ni–Sn bond lengths are 2.64 Å. Both Ni–Te bond lengths are 2.50 Å. Sn is bonded to twelve Ni atoms to form SnNi12 cuboctahedra that share corners with four equivalent SnNi12 cuboctahedra, edges with eight equivalent NiNi8Sn2Te2 cuboctahedra, edges with four equivalent TeNi8 hexagonal bipyramids, faces with four equivalent SnNi12 cuboctahedra, and faces with eight NiNi8Sn4 cuboctahedra. There are two inequivalent Te sites. In the first Te site, Te is bonded to eight Ni atoms to form distorted TeNi8 hexagonal bipyramids that share corners with four equivalent NiNi8Sn4 cuboctahedra, corners with four equivalent TeNi8 hexagonal bipyramids, edges with four equivalent SnNi12 cuboctahedra, edges with eight NiNi8Sn2Te2 cuboctahedra, faces with five NiNi8Sn4 cuboctahedra, and faces with four equivalent TeNi8 hexagonal bipyramids. In the second Te site, Te is bonded in a 5-coordinate geometry to five Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Nd2Fe(CoO4)3 by Materials Project

Ba2Nd2Fe(CoO4)3 is (Cubic) Perovskite-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent NdO12 cuboctahedra, faces with two equivalent NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.77–2.95 Å. Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight equivalent BaO12 cuboctahedra, faces with two equivalent BaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, faces with two equivalent FeO6 octahedra, and faces with six CoO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.60–2.80 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. There are three inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Co–O bond distances ranging from 1.86–2.06 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–12°. There are a spread of Co–O bond distances ranging from 1.90–1.98 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four CoO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Co–O bond distances ranging from 1.97–1.99 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Co+3.67+ atom to form a mixture of distorted corner and edge-sharing OBa4FeCo octahedra. The corner-sharing octahedral tilt angles are 2°. All O–Ba bond lengths are 2.81 Å. The O–Co bond length is 1.86 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+, one Fe3+, and one Co+3.67+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two Co+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+3.67+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Co+3.67+ atoms. In the seventh O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Fe3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Co+3.67+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, one Fe3+, and one Co+3.67+ atom. In the tenth O2- site, O2- is bonded to four equivalent Ba2+, one Fe3+, and one Co+3.67+ atom to form distorted OBa4FeCo octahedra that share corners with four equivalent OBa4Co2 octahedra and edges with four OBa4FeCo octahedra. The corner-sharing octahedral tilt angles are 2°. The O–Fe bond length is 2.12 Å. In the eleventh O2- site, O2- is bonded to four equivalent Ba2+ and two Co+3.67+ atoms to form distorted OBa4Co2 octahedra that share corners with four equivalent OBa4FeCo octahedra and edges with four OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn4CoO12 by Materials Project

Li7Mn4CoO12 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Li–O bond distances ranging from 2.14–2.20 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.14–2.19 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Li–O bond distances ranging from 2.07–2.29 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.07–2.30 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 1.98–2.39 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent MnO6 octahedra, edges with three equivalent MnO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Li–O bond distances ranging from 1.99–2.37 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. There are four inequivalent Mn+3.25+ sites. In the first Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Mn–O bond distances ranging from 1.94–2.27 Å. In the second Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the third Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are four shorter (1.96 Å) and two longer (2.27 Å) Mn–O bond lengths. In the fourth Mn+3.25+ site, Mn+3.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Mn–O bond distances ranging from 1.95–2.28 Å. 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 equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are four shorter (2.02 Å) and two longer (2.12 Å) Co–O bond lengths. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fourth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form a mixture of corner and edge-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. In the sixth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of corner and edge-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the ninth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form OLi3Mn3 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the eleventh O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Mn3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–10°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+3.25+ atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nd4Ti3Mn(Cu2O11)2 by Materials Project

Ba4Nd4Ti3Mn(Cu2O11)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent NdO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with two equivalent TiO6 octahedra, faces with two equivalent MnO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.80–3.12 Å. In the second Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form distorted BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with four equivalent NdO12 cuboctahedra, a faceface with one NdO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four TiO6 octahedra, and faces with four CuO5 square pyramids. There are a spread of Ba–O bond distances ranging from 2.81–3.16 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.50 Å) Nd–O bond lengths. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share corners with four equivalent NdO12 cuboctahedra, corners with eight BaO12 cuboctahedra, faces with two BaO12 cuboctahedra, faces with four equivalent NdO12 cuboctahedra, faces with two equivalent MnO6 octahedra, and faces with six TiO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.64–2.78 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four equivalent MnO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Ti–O bond distances ranging from 1.85–2.00 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with four equivalent TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ti–O bond distances ranging from 1.85–2.03 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of Ti–O bond distances ranging from 1.86–2.03 Å. Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with five TiO6 octahedra, a cornercorner with one CuO5 square pyramid, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Mn–O bond distances ranging from 1.87–1.95 Å. There are four inequivalent Cu+1.25+ sites. In the first Cu+1.25+ site, Cu+1.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one MnO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.98 Å) and one longer (2.40 Å) Cu–O bond lengths. In the second Cu+1.25+ site, Cu+1.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.40 Å) Cu–O bond lengths. In the third Cu+1.25+ site, Cu+1.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.42 Å) Cu–O bond lengths. In the fourth Cu+1.25+ site, Cu+1.25+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one TiO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent BaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.97 Å) and one longer (2.41 Å) Cu–O bond lengths. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Cu+1.25+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Cu+1.25+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Mn7+, and one Cu+1.25+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu+1.25+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu+1.25+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Ba2+, one Ti4+, and one Cu+1.25+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, one Ti4+, and one Mn7+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+, one Ti4+, and one Mn7+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Nd3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7Mn2(CoO4)3 by Materials Project

Li7Mn2(CoO4)3 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MnO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Li–O bond distances ranging from 2.15–2.19 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.06–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Li–O bond distances ranging from 2.05–2.40 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with nine LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Li–O bond distances ranging from 2.06–2.41 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six CoO6 octahedra, edges with six equivalent LiO6 octahedra, and edges with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CoO6 octahedra, edges with three equivalent MnO6 octahedra, edges with three equivalent CoO6 octahedra, and edges with six equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. There are three shorter (2.15 Å) and three longer (2.20 Å) Li–O bond lengths. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. There are four shorter (2.09 Å) and two longer (2.23 Å) Li–O bond lengths. 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 six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 7–9°. There are four shorter (1.96 Å) and two longer (2.26 Å) Mn–O bond lengths. 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 six LiO6 octahedra, and edges with six equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Mn–O bond distances ranging from 1.95–2.26 Å. There are three inequivalent Co+2.67+ sites. In the first Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Co–O bond distances ranging from 1.99–2.15 Å. In the second Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 2–11°. There are a spread of Co–O bond distances ranging from 1.99–2.14 Å. In the third Co+2.67+ site, Co+2.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Co–O bond distances ranging from 1.92–2.21 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the third O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O2- site, O2- is bonded to six Li1+ atoms to form a mixture of edge and corner-sharing OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the sixth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the seventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the ninth O2- site, O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi6 octahedra. The corner-sharing octahedra tilt angles range from 0–8°. In the tenth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form OLi3Co3 octahedra that share corners with six OLi6 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the eleventh O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Co+2.67+ atoms to form a mixture of edge and corner-sharing OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the twelfth O2- site, O2- is bonded to three equivalent Li1+ and three equivalent Mn+4.50+ atoms to form a mixture of edge and corner-sharing OLi3Mn3 octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr16La3Co11(Cu4O23)2 by Materials Project

Sr16La3Co11(Cu4O23)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are sixteen inequivalent Sr sites. In the first Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.63 Å) and four longer (2.65 Å) Sr–O bond lengths. In the second Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.61 Å) and four longer (2.75 Å) Sr–O bond lengths. In the third Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.66 Å) and four longer (2.72 Å) Sr–O bond lengths. In the fourth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.68 Å) and four longer (2.70 Å) Sr–O bond lengths. In the fifth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.69 Å) and four longer (2.70 Å) Sr–O bond lengths. In the sixth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. All Sr–O bond lengths are 2.69 Å. In the seventh Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.68 Å) and four longer (2.70 Å) Sr–O bond lengths. In the eighth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.66 Å) and four longer (2.72 Å) Sr–O bond lengths. In the ninth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.62 Å) and four longer (2.76 Å) Sr–O bond lengths. In the tenth Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.64 Å) and four longer (2.68 Å) Sr–O bond lengths. In the eleventh Sr site, Sr is bonded in a body-centered cubic geometry to eight O atoms. There are four shorter (2.50 Å) and four longer (2.77 Å) Sr–O bond lengths. In the twelfth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CuO5 square pyramids. There are a spread of Sr–O bond distances ranging from 2.70–2.91 Å. In the thirteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the fourteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.68–2.79 Å. In the fifteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–2.79 Å. In the sixteenth Sr site, Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with four equivalent LaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one LaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–2.86 Å. There are three inequivalent La sites. In the first La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with four equivalent SrO12 cuboctahedra, corners with eight LaO12 cuboctahedra, a faceface with one SrO12 cuboctahedra, faces with five LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.54–2.81 Å. In the second La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with twelve LaO12 cuboctahedra, faces with six LaO12 cuboctahedra, and faces with eight CoO6 octahedra. There are a spread of La–O bond distances ranging from 2.64–2.79 Å. In the third La site, La is bonded to twelve O atoms to form LaO12 cuboctahedra that share corners with eight LaO12 cuboctahedra, faces with five LaO12 cuboctahedra, faces with four equivalent CoO6 octahedra, and faces with four equivalent CoO5 square pyramids. There are a spread of La–O bond distances ranging from 2.74–2.79 Å. There are eleven inequivalent Co sites. In the first Co site, Co is bonded to five O atoms to form CoO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with four equivalent CoO5 square pyramids, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.97 Å) and one longer (1.98 Å) Co–O bond length. In the second Co site, Co is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.97 Å. In the third Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.81–1.97 Å. In the fourth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.80–1.97 Å. In the fifth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, faces with four equivalent SrO12 cuboctahedra, and faces with four equivalent LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–10°. There are a spread of Co–O bond distances ranging from 1.77–1.98 Å. In the sixth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight LaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.83–1.97 Å. In the seventh Co site, Co is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.97 Å. In the eighth Co site, Co is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Co–O bond lengths are 1.97 Å. In the ninth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CuO5 square pyramid, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Co–O bond distances ranging from 1.76–1.97 Å. In the tenth Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with six CoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Co–O bond distances ranging from 1.82–1.97 Å. In the eleventh Co site, Co is bonded to six O atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO5 square pyramid, and faces with eight LaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.83 Å) and four longer (1.97 Å) Co–O bond length. There are eight inequivalent Cu sites. In the first Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the second Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the third Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the fourth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the fifth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the sixth Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the seventh Cu site, Cu is bonded in a rectangular see-saw-like geometry to four equivalent O atoms. All Cu–O bond lengths are 1.97 Å. In the eighth Cu site, Cu is bonded to five O atoms to form CuO5 square pyramids that share a cornercorner with one CoO6 octahedra, corners with four equivalent CuO5 square pyramids, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–O bond lengths are 1.98 Å. There are twenty-seven inequivalent O sites. In the first O site, O is bonded to two equivalent Sr, two equivalent La, and two equivalent Co atoms to form distorted OSr2La2Co2 octahedra that share corners with fourteen OSr4Co2 octahedra, edges with four OSr4Co2 octahedra, and faces with four equivalent OSr2La2Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the second O site, O is bonded to four Sr and two equivalent Cu atoms to form OSr4Cu2 octahedra that share corners with fourteen OSr4Co2 octahedra, edges with four OSr4Co2 octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the third O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the fifth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Co atoms. In the sixth O site, O is bonded in a linear geometry to four equivalent Sr and two Co atoms. In the seventh O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the eighth O site, O is bonded in a distorted linear geometry to four equivalent Sr and two Co atoms. In the ninth O site, O is bonded in a linear geometry to four equivalent La and two Co atoms. In the tenth O site, O is bonded in a distorted linear geometry to four equivalent La and two Co atoms. In the eleventh O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–64°. In the twelfth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the thirteenth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fourteenth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the fifteenth O site, O is bonded to four Sr and two equivalent Cu atoms to form a mixture of corner, edge, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the sixteenth O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the seventeenth O site, O is bonded to four Sr and two equivalent Co atoms to form a mixture of distorted corner, edge, and face-sharing OSr4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the eighteenth O site, O is bonded in a 6-coordinate

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6Zr22O53 by Materials Project

Y6Zr22O53 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are six inequivalent Y sites. In the first Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.20–2.60 Å. In the second Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.60 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.13–2.45 Å. In the fourth Y site, Y is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.60 Å. In the fifth Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.12–2.44 Å. In the sixth Y site, Y is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Y–O bond distances ranging from 2.07–2.40 Å. There are twenty-two inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.43 Å. In the second Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the third Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.45 Å. In the fourth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.48 Å. In the fifth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the sixth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.47 Å. In the seventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.48 Å. In the eighth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the ninth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.13–2.40 Å. In the tenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.11–2.48 Å. In the eleventh Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.50 Å. In the twelfth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.51 Å. In the thirteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.51 Å. In the fourteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.51 Å. In the fifteenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.48 Å. In the sixteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.16–2.40 Å. In the seventeenth Zr site, Zr is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.51 Å. In the eighteenth Zr site, Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.01–2.37 Å. In the nineteenth Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.20–2.32 Å. In the twentieth Zr site, Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.00–2.36 Å. In the twenty-first Zr site, Zr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Zr–O bond distances ranging from 2.01–2.37 Å. In the twenty-second Zr site, Zr is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.19–2.33 Å. There are fifty-three inequivalent O sites. In the first O site, O is bonded to four Zr atoms to form distorted OZr4 tetrahedra that share corners with sixteen OY2Zr2 tetrahedra and edges with six OZr4 tetrahedra. In the second O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the third O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fourth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the seventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the tenth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eleventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twelfth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirteenth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fourteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Y and two equivalent Zr atoms. In the fifteenth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the sixteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Y and two equivalent Zr atoms. In the seventeenth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two equivalent Y and two equivalent Zr atoms. In the nineteenth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of distorted edge and corner-sharing OY2Zr2 tetrahedra. In the twentieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twenty-first O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-second O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-third O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-fourth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-fifth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twenty-sixth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the twenty-seventh O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the twenty-eighth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the twenty-ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirtieth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-first O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-second O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-third O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the thirty-fourth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-fifth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-sixth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-seventh O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-ninth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fortieth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-first O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-second O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the forty-third O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-fourth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-fifth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-sixth O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-seventh O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the forty-eighth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-ninth O site, O is bonded to four Zr atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fiftieth O site, O is bonded to four Zr atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fifty-first O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form OY2Zr2 tetrahedra that share corners with fourteen OY2Zr2 tetrahedra and edges with five OZr4 tetrahedra. In the fifty-second O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra. In the fifty-third O site, O is bonded to two equivalent Y and two equivalent Zr atoms to form a mixture of edge and corner-sharing OY2Zr2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi2(PbS2)3 by Materials Project

Pb3Bi2S6 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share a cornercorner with one PbS6 octahedra, corners with three BiS6 octahedra, corners with four equivalent PbS7 pentagonal bipyramids, edges with two equivalent PbS6 octahedra, edges with five equivalent BiS6 octahedra, and an edgeedge with one PbS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Pb–S bond distances ranging from 2.86–3.10 Å. In the second Pb2+ site, Pb2+ is bonded to six S2- atoms to form PbS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, a cornercorner with one PbS7 pentagonal bipyramid, edges with five equivalent PbS6 octahedra, edges with five equivalent BiS6 octahedra, and edges with two equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–9°. There are a spread of Pb–S bond distances ranging from 2.80–3.33 Å. In the third Pb2+ site, Pb2+ is bonded to seven S2- atoms to form distorted PbS7 pentagonal bipyramids that share corners with four BiS6 octahedra, corners with five PbS6 octahedra, edges with three PbS6 octahedra, edges with three equivalent BiS6 octahedra, and faces with two equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 1–69°. There are a spread of Pb–S bond distances ranging from 2.86–3.28 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share a cornercorner with one BiS6 octahedra, corners with three PbS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, edges with two equivalent BiS6 octahedra, edges with five equivalent PbS6 octahedra, and edges with three equivalent PbS7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–57°. There are a spread of Bi–S bond distances ranging from 2.67–3.09 Å. In the second Bi3+ site, Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with two equivalent PbS6 octahedra, corners with two equivalent BiS6 octahedra, corners with two equivalent PbS7 pentagonal bipyramids, edges with five equivalent PbS6 octahedra, and edges with five equivalent BiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. There are a spread of Bi–S bond distances ranging from 2.67–3.18 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to three Pb2+ and one Bi3+ atom to form distorted SBiPb3 tetrahedra that share corners with two SBi2Pb4 octahedra, corners with two equivalent SBi3Pb2 square pyramids, corners with two equivalent SBiPb3 tetrahedra, and edges with two equivalent SBi2Pb4 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the second S2- site, S2- is bonded to four Pb2+ and two equivalent Bi3+ atoms to form distorted SBi2Pb4 octahedra that share corners with two equivalent SBi2Pb4 octahedra, edges with seven SBi2Pb4 octahedra, and edges with two equivalent SBiPb3 tetrahedra. The corner-sharing octahedral tilt angles are 4°. In the third S2- site, S2- is bonded to two equivalent Pb2+ and three equivalent Bi3+ atoms to form SBi3Pb2 square pyramids that share corners with two equivalent SBi4Pb2 octahedra, corners with two equivalent SBiPb3 tetrahedra, edges with three equivalent SBi4Pb2 octahedra, and edges with four equivalent SBi3Pb2 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fifth S2- site, S2- is bonded to four equivalent Pb2+ and two equivalent Bi3+ atoms to form SBi2Pb4 octahedra that share corners with four equivalent SBi2Pb4 octahedra, corners with two equivalent SBiPb3 tetrahedra, and edges with eight SBi2Pb4 octahedra. The corner-sharing octahedral tilt angles are 4°. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to three Pb2+ and two equivalent Bi3+ atoms. In the seventh S2- site, S2- is bonded to two equivalent Pb2+ and four equivalent Bi3+ atoms to form SBi4Pb2 octahedra that share corners with four equivalent SBi3Pb2 square pyramids, corners with two equivalent SBiPb3 tetrahedra, edges with two equivalent SBi4Pb2 octahedra, and edges with six equivalent SBi3Pb2 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4Mo7WO24 by Materials Project

K4Na4WMo7O24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one WO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of K–O bond distances ranging from 2.81–2.87 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one WO6 octahedra, and faces with seven MoO6 octahedra. There are a spread of Na–O bond distances ranging from 2.79–2.85 Å. W2+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–1.95 Å. There are five inequivalent Mo+5.43+ sites. In the first Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.03–2.11 Å. In the second Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.10 Å. In the third Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.93–1.96 Å. In the fourth Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 2.07–2.12 Å. In the fifth Mo+5.43+ site, Mo+5.43+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six MoO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mo–O bond distances ranging from 1.90–2.05 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+, one W2+, and one Mo+5.43+ atom to form distorted OK4MoW octahedra that share corners with fourteen ONa4MoW octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the second O2- site, O2- is bonded to four equivalent Na1+, one W2+, and one Mo+5.43+ atom to form distorted ONa4MoW octahedra that share corners with ten OK4MoW octahedra and faces with eight OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 0–62°. In the third O2- site, O2- is bonded to four equivalent K1+ and two Mo+5.43+ atoms to form distorted OK4Mo2 octahedra that share corners with sixteen OK4Mo2 octahedra, edges with four OK4MoW octahedra, and faces with six OK2Na2MoW octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo+5.43+ atoms. In the fifth O2- site, O2- is bonded to four equivalent K1+ and two Mo+5.43+ atoms to form distorted OK4Mo2 octahedra that share corners with twenty OK4MoW octahedra, edges with four equivalent OK4Mo2 octahedra, and faces with four equivalent OK2Na2Mo2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two Mo+5.43+ atoms. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, one W2+, and one Mo+5.43+ atom to form distorted OK2Na2MoW octahedra that share corners with ten OK4Mo2 octahedra, edges with four OK2Na2Mo2 octahedra, and faces with seven OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo+5.43+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with eighteen OK4Mo2 octahedra, edges with two equivalent OK2Na2MoW octahedra, and faces with five OK4MoW octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the ninth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two Mo+5.43+ atoms to form distorted OK2Na2Mo2 octahedra that share corners with sixteen OK4MoW octahedra, edges with two equivalent OK2Na2MoW octahedra, and faces with six OK4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–63°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, and two Mo+5.43+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K4Na4NbW7O24 by Materials Project

K4Na4NbW7O24 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. K1+ is bonded to twelve O2- atoms to form KO12 cuboctahedra that share corners with four equivalent KO12 cuboctahedra, corners with eight equivalent NaO12 cuboctahedra, faces with two equivalent NaO12 cuboctahedra, faces with four equivalent KO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven WO6 octahedra. There are a spread of K–O bond distances ranging from 2.82–2.87 Å. Na1+ is bonded to twelve O2- atoms to form NaO12 cuboctahedra that share corners with four equivalent NaO12 cuboctahedra, corners with eight equivalent KO12 cuboctahedra, faces with two equivalent KO12 cuboctahedra, faces with four equivalent NaO12 cuboctahedra, a faceface with one NbO6 octahedra, and faces with seven WO6 octahedra. There are a spread of Na–O bond distances ranging from 2.80–2.85 Å. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Nb–O bond distances ranging from 1.99–2.05 Å. There are five inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 2.05–2.11 Å. In the second W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.91–2.05 Å. In the third W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.96–2.08 Å. In the fourth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of W–O bond distances ranging from 1.94–1.99 Å. In the fifth W5+ site, W5+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent WO6 octahedra, faces with four equivalent KO12 cuboctahedra, and faces with four equivalent NaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There is two shorter (1.98 Å) and four longer (2.01 Å) W–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent K1+ and two W5+ atoms to form distorted OK4W2 octahedra that share corners with fourteen ONa4W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the second O2- site, O2- is bonded to four equivalent Na1+ and two W5+ atoms to form distorted ONa4W2 octahedra that share corners with ten OK4W2 octahedra and faces with eight OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the third O2- site, O2- is bonded to four equivalent K1+ and two W5+ atoms to form distorted OK4W2 octahedra that share corners with sixteen OK4W2 octahedra, edges with four OK4W2 octahedra, and faces with six OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 2–60°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+ and two W5+ atoms. In the fifth O2- site, O2- is bonded to four equivalent K1+, one Nb5+, and one W5+ atom to form distorted OK4NbW octahedra that share corners with twenty OK4W2 octahedra, edges with four equivalent OK4W2 octahedra, and faces with four equivalent OK2Na2W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Na1+, one Nb5+, and one W5+ atom. In the seventh O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with ten OK4W2 octahedra, edges with four OK2Na2W2 octahedra, and faces with seven OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–62°. In the eighth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with eighteen OK4W2 octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with five OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the ninth O2- site, O2- is bonded to two equivalent K1+, two equivalent Na1+, and two W5+ atoms to form distorted OK2Na2W2 octahedra that share corners with sixteen OK4W2 octahedra, edges with two equivalent OK2Na2W2 octahedra, and faces with six OK4W2 octahedra. The corner-sharing octahedra tilt angles range from 1–61°. In the tenth O2- site, O2- is bonded in a distorted linear geometry to two equivalent K1+, two equivalent Na1+, one Nb5+, and one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Sr2Yb5(Cu3O7)5 by Materials Project

Ba8Sr2Yb5(Cu3O7)5 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–2.96 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.96 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.95 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.73–2.98 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.96 Å. In the seventh Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.94 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–2.95 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.93 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.66–2.94 Å. There are five inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.44 Å. In the second Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.45 Å. In the third Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.45 Å. In the fourth Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.44 Å. In the fifth Yb3+ site, Yb3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.42–2.45 Å. There are fifteen inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.39 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.39 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.38 Å. In the fourth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.40 Å. In the fifth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.39 Å. In the sixth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.31 Å. In the seventh Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.36 Å. In the eighth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.31 Å. In the ninth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.31 Å. In the tenth Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.32 Å. In the eleventh Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the twelfth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the thirteenth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.95 Å. In the fourteenth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.93 Å. In the fifteenth Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.87–1.93 Å. There are thirty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ba2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to one Ba2+, one Sr2+, two Yb3+, and two equivalent Cu+2.33+ atoms. In the eleventh O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the twelfth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the thirteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. In the fourteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 16–17°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the seventeenth O2- site, O2- is bonded to four Ba2+ and two Cu+2.33+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the nineteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twentieth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.33+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two Cu+2.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted linear geometry to four Ba2+ and two Cu+2.33+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirtieth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Yb3+, and two Cu+2.33+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Yb3+, and two Cu+2.33+ atoms.

36 MATERIALS SCIENCE↗