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DOE OSTI2020

Materials Data on Cs15W7N19 by Materials Project

Cs15W7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.92–3.45 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.95–3.56 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Cs–N bond distances ranging from 2.97–3.18 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.94–3.47 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.93–3.53 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Cs–N bond distances ranging from 3.04–3.35 Å. In the seventh Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.05–3.50 Å. In the eighth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to three N3- atoms. There are a spread of Cs–N bond distances ranging from 2.87–3.33 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 3.02–3.71 Å. In the tenth Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.08–3.60 Å. In the eleventh Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 2.86–3.73 Å. In the twelfth Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.09–3.68 Å. In the thirteenth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Cs–N bond distances ranging from 2.99–3.30 Å. In the fourteenth Cs1+ site, Cs1+ is bonded in a 2-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 2.85–3.61 Å. In the fifteenth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.18–3.26 Å. In the sixteenth Cs1+ site, Cs1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of Cs–N bond distances ranging from 3.15–3.29 Å. There are seven inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.95 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.97 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.97 Å. In the fourth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.82–1.99 Å. In the fifth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.96 Å. In the sixth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.82–2.00 Å. In the seventh W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There is two shorter (1.83 Å) and two longer (1.99 Å) W–N bond length. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to two Cs1+ and two W6+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two W6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to four Cs1+ and two W6+ atoms. In the sixth N3- site, N3- is bonded in a 5-coordinate geometry to four Cs1+ and one W6+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four Cs1+ and two W6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the tenth N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to four Cs1+ and two W6+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to four Cs1+ and one W6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two W6+ atoms. In the fourteenth N3- site, N3- is bonded in a distorted linear geometry to four Cs1+ and two W6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Cs1+ and two W6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to two Cs1+ and two W6+ atoms. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Cs1+ and one W6+ atom. In the nineteenth N3- site, N3- is bonded in a 1-coordinate geometry to four Cs1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K15Re7N19 by Materials Project

K15Re7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.41 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.78–3.24 Å. In the third K1+ site, K1+ is bonded to four N3- atoms to form distorted KN4 tetrahedra that share corners with four ReN4 tetrahedra and an edgeedge with one KN6 pentagonal pyramid. There are a spread of K–N bond distances ranging from 2.76–2.96 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.70–3.22 Å. In the fifth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.03 Å. In the sixth K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.77–3.13 Å. In the seventh K1+ site, K1+ is bonded to six N3- atoms to form distorted KN6 pentagonal pyramids that share corners with two ReN4 tetrahedra, an edgeedge with one KN6 pentagonal pyramid, an edgeedge with one KN4 tetrahedra, and edges with three ReN4 tetrahedra. There are a spread of K–N bond distances ranging from 2.78–3.11 Å. In the eighth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.72–3.10 Å. In the ninth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–3.30 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.83–3.34 Å. In the eleventh K1+ site, K1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of K–N bond distances ranging from 2.64–3.05 Å. In the twelfth K1+ site, K1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.79–3.33 Å. In the thirteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of K–N bond distances ranging from 2.68–2.81 Å. In the fourteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of K–N bond distances ranging from 2.60–3.29 Å. In the fifteenth K1+ site, K1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.87–3.12 Å. In the sixteenth K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.98–3.27 Å. There are seven inequivalent Re6+ sites. In the first Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with three ReN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Re–N bond distances ranging from 1.79–1.93 Å. In the second Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.79–1.95 Å. In the third Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.78–1.90 Å. In the fourth Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.80–1.92 Å. In the fifth Re6+ site, Re6+ is bonded to four N3- atoms to form corner-sharing ReN4 tetrahedra. There are a spread of Re–N bond distances ranging from 1.77–1.95 Å. In the sixth Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share corners with two equivalent KN4 tetrahedra, corners with two ReN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Re–N bond distances ranging from 1.80–1.99 Å. In the seventh Re6+ site, Re6+ is bonded to four N3- atoms to form ReN4 tetrahedra that share a cornercorner with one KN6 pentagonal pyramid, a cornercorner with one KN4 tetrahedra, corners with two ReN4 tetrahedra, and an edgeedge with one KN6 pentagonal pyramid. There are a spread of Re–N bond distances ranging from 1.81–1.93 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to four K1+ and two Re6+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the fourth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the sixth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Re6+ atom. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Re6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five K1+ and one Re6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the twelfth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Re6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to four K1+ and two Re6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to three K1+ and two Re6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to two K1+ and two Re6+ atoms. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to five K1+ and one Re6+ atom. In the nineteenth N3- site, N3- is bonded in a 1-coordinate geometry to four K1+ and one Re6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb15W7N19 by Materials Project

Rb15W7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Rb–N bond distances ranging from 2.85–3.19 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Rb–N bond distances ranging from 2.91–3.41 Å. In the third Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 2.89–3.34 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to six N3- atoms. There are a spread of Rb–N bond distances ranging from 2.79–3.50 Å. In the fifth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 2.82–3.12 Å. In the sixth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 2.93–3.47 Å. In the seventh Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Rb–N bond distances ranging from 2.92–3.16 Å. In the eighth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 2.82–3.18 Å. In the ninth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Rb–N bond distances ranging from 2.93–3.57 Å. In the tenth Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to five N3- atoms. There are a spread of Rb–N bond distances ranging from 3.01–3.36 Å. In the eleventh Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 2.78–3.18 Å. In the twelfth Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 2.93–3.55 Å. In the thirteenth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four N3- atoms. There are a spread of Rb–N bond distances ranging from 2.81–3.30 Å. In the fourteenth Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Rb–N bond distances ranging from 2.72–3.43 Å. In the fifteenth Rb1+ site, Rb1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are two shorter (3.04 Å) and four longer (3.26 Å) Rb–N bond lengths. In the sixteenth Rb1+ site, Rb1+ is bonded in a hexagonal planar geometry to six N3- atoms. There are a spread of Rb–N bond distances ranging from 3.08–3.29 Å. There are seven inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.94 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.95 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.95 Å. In the fourth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.82–1.98 Å. In the fifth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.79–1.94 Å. In the sixth W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.82–1.98 Å. In the seventh W6+ site, W6+ is bonded to four N3- atoms to form corner-sharing WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.98 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the second N3- site, N3- is bonded in a distorted linear geometry to three Rb1+ and two W6+ atoms. In the third N3- site, N3- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to three Rb1+ and two W6+ atoms. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to four Rb1+ and two W6+ atoms. In the sixth N3- site, N3- is bonded to four Rb1+ and one W6+ atom to form distorted edge-sharing NRb4W trigonal bipyramids. In the seventh N3- site, N3- is bonded in a 1-coordinate geometry to six Rb1+ and one W6+ atom. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to four Rb1+ and two W6+ atoms. In the ninth N3- site, N3- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Rb1+ and one W6+ atom. In the eleventh N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two W6+ atoms. In the twelfth N3- site, N3- is bonded in a 5-coordinate geometry to four Rb1+ and one W6+ atom. In the thirteenth N3- site, N3- is bonded in a 2-coordinate geometry to two Rb1+ and two W6+ atoms. In the fourteenth N3- site, N3- is bonded in a 2-coordinate geometry to four Rb1+ and two W6+ atoms. In the fifteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the sixteenth N3- site, N3- is bonded in a 2-coordinate geometry to three Rb1+ and two W6+ atoms. In the seventeenth N3- site, N3- is bonded in a 2-coordinate geometry to two Rb1+ and two W6+ atoms. In the eighteenth N3- site, N3- is bonded in a 1-coordinate geometry to five Rb1+ and one W6+ atom. In the nineteenth N3- site, N3- is bonded in a 5-coordinate geometry to four Rb1+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2011

Simplified two and three dimensional HTTR benchmark problems

To assess the accuracy of diffusion or transport methods for reactor calculations, it is desirable to create heterogeneous benchmark problems that are typical of whole core configurations. In this paper we have created two and three dimensional numerical benchmark problems typical of high temperature gas cooled prismatic cores. Additionally, a single cell and single block benchmark problems are also included. These problems were derived from the HTTR start-up experiment. Since the primary utility of the benchmark problems is in code-to-code verification, minor details regarding geometry and material specification of the original experiment have been simplified while retaining the heterogeneity and the major physics properties of the core from a neutronics viewpoint. A six-group material (macroscopic) cross section library has been generated for the benchmark problems using the lattice depletion code HELIOS. Using this library, Monte Carlo solutions are presented for three configurations (all-rods-in, partially-controlled and all-rods-out) for both the 2D and 3D problems. These solutions include the core eigenvalues, the block (assembly) averaged fission densities, local peaking factors, the absorption densities in the burnable poison and control rods, and pin fission density distribution for selected blocks. Also included are the solutions for the single cell and single block problems.

99 GENERAL AND MISCELLANEOUS↗
DOE OSTI2020

Materials Data on Ca11Al14O32 by Materials Project

Ca11Al14O32 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are seven inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.53 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.55 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.27–2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.48 Å. In the fifth Ca2+ site, Ca2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.51 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.48 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.49 Å. There are eight inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. All Al–O bond lengths are 1.76 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.77 Å) Al–O bond length. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is two shorter (1.74 Å) and two longer (1.78 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.76 Å) Al–O bond length. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.81 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There is one shorter (1.72 Å) and three longer (1.80 Å) Al–O bond length. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two equivalent OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the fourth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with three OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the seventh O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share a cornercorner with one OCa3Al tetrahedra, corners with three OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ca2+ and one Al3+ atom. In the ninth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with four OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the tenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share a cornercorner with one OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with three OCa2Al2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with two OCa2Al2 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with three OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, and an edgeedge with one OCa2Al2 trigonal pyramid. In the fourteenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with three OCa3Al tetrahedra, corners with nine OCa2Al2 trigonal pyramids, and edges with three OCa2Al2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Ca2+ and two Al3+ atoms to form distorted OCa2Al2 trigonal pyramids that share corners with two OCa3Al tetrahedra, corners with five OCa2Al2 trigonal pyramids, an edgeedge with one OCa3Al tetrahedra, and edges with three OCa2Al2 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Ca2+ and one Al3+ atom to form distorted OCa3Al tetrahedra that share corners with three OCa3Al tetrahedra, corners with seven OCa2Al2 trigonal pyramids, and edges with three OCa2Al2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Zr2Si2PO12 by Materials Project

Na3Zr2Si2PO12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–3.04 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.70 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.90 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.60 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.50–3.04 Å. In the sixth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.64 Å. There are four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.25 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.14 Å. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.26 Å. In the fourth Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.15 Å. There are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–38°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–43°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. All Si–O bond lengths are 1.64 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–39°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one P5+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Na1+, one Zr4+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Zr4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Zr4+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Zr4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Zr4+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaGe2(PO4)3 by Materials Project

NaGe2P3O12 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.42 Å. In the second Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.54 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.88 Å) and three longer (1.92 Å) Ge–O bond length. In the second Ge4+ site, Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.87 Å) and three longer (1.91 Å) Ge–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four GeO6 octahedra. The corner-sharing octahedra tilt angles range from 29–40°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ge4+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ge4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sn2O3 by Materials Project

K2Sn2O3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 3.07 Å. In the second K1+ site, K1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.99 Å. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.07 Å. O2- is bonded to four K1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner and face-sharing OK4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSbO3 by Materials Project

NaSbO3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 1-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.02 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.48–2.61 Å. In the third Na1+ site, Na1+ is bonded in a 2-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.07 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are four shorter (2.50 Å) and two longer (2.56 Å) Na–O bond lengths. There are three inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sb–O bond distances ranging from 2.00–2.04 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. In the third Sb5+ site, Sb5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Sb–O bond distances ranging from 1.99–2.03 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and two Sb5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two Sb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+ and two equivalent Sb5+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two Sb5+ atoms to form a mixture of distorted edge and corner-sharing ONa2Sb2 tetrahedra. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Na1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded to two Na1+ and two Sb5+ atoms to form distorted corner-sharing ONa2Sb2 tetrahedra. In the seventh O2- site, O2- is bonded to two Na1+ and two Sb5+ atoms to form a mixture of edge and corner-sharing ONa2Sb2 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Sn2O3 by Materials Project

Rb2Sn2O3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Rb–O bond lengths are 3.12 Å. In the second Rb1+ site, Rb1+ is bonded in a hexagonal planar geometry to six equivalent O2- atoms. All Rb–O bond lengths are 3.13 Å. Sn2+ is bonded in a distorted T-shaped geometry to three equivalent O2- atoms. All Sn–O bond lengths are 2.08 Å. O2- is bonded to four Rb1+ and two equivalent Sn2+ atoms to form a mixture of distorted corner and face-sharing ORb4Sn2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4V6O21 by Materials Project

Y4V6O21 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.09–2.52 Å. In the second Y3+ site, Y3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.15–2.39 Å. In the third Y3+ site, Y3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.24 Å) and four longer (2.36 Å) Y–O bond lengths. In the fourth Y3+ site, Y3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Y–O bond lengths are 2.26 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.82 Å) and two longer (1.93 Å) V–O bond length. In the second V5+ site, V5+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of V–O bond distances ranging from 1.72–2.22 Å. In the third V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.25 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form distorted corner-sharing VO6 octahedra. There is two shorter (1.74 Å) and four longer (2.18 Å) V–O bond length. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form corner-sharing VO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There is four shorter (1.88 Å) and two longer (2.03 Å) V–O bond length. In the sixth V5+ site, V5+ is bonded to five O2- atoms to form distorted VO5 square pyramids that share a cornercorner with one VO6 octahedra and corners with two equivalent VO5 square pyramids. The corner-sharing octahedral tilt angles are 74°. There are a spread of V–O bond distances ranging from 1.69–2.11 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Y3+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and two V5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+ and two V5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Y3+ and one V5+ atom. In the ninth O2- site, O2- is bonded to two Y3+ and two V5+ atoms to form a mixture of distorted edge and corner-sharing OY2V2 tetrahedra. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Y3+ and one V5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Y3+ and one V5+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Y3+ and one V5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two V5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4TaAl3(PO4)6 by Materials Project

Na4TaAl3(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.80 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.79 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.56 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–2.57 Å. Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.90–1.94 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.82–2.03 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 24–35°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TaO6 octahedra and corners with three AlO6 octahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ta5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ta5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ta5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Na1+, one Al3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Al3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Al3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ta5+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ta5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ta5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on TaNbTe4 by Materials Project

TaNbTe4 is Brookite-derived structured and crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one TaNbTe4 sheet oriented in the (0, 1, 1) direction. there are three inequivalent Ta3+ sites. In the first Ta3+ site, Ta3+ is bonded in a 3-coordinate geometry to five Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.64–3.49 Å. In the second Ta3+ site, Ta3+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.90–3.08 Å. In the third Ta3+ site, Ta3+ is bonded in a distorted hexagonal planar geometry to six Te2- atoms. There are a spread of Ta–Te bond distances ranging from 2.89–3.08 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.64–3.33 Å. In the second Nb5+ site, Nb5+ is bonded in a 4-coordinate geometry to four Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.65–3.33 Å. In the third Nb5+ site, Nb5+ is bonded in a 3-coordinate geometry to four Te2- atoms. There are a spread of Nb–Te bond distances ranging from 2.64–3.33 Å. There are twelve inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ta3+ and one Nb5+ atom. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ta3+ and one Nb5+ atom. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three Ta3+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ta3+ and one Nb5+ atom. In the fifth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ta3+ and one Nb5+ atom. In the sixth Te2- site, Te2- is bonded in a 3-coordinate geometry to two Ta3+ and one Nb5+ atom. In the seventh Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta3+ and two Nb5+ atoms. In the eighth Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta3+ and two Nb5+ atoms. In the ninth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Nb5+ and one Te2- atom. The Te–Te bond length is 2.54 Å. In the tenth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Nb5+ and one Te2- atom. The Te–Te bond length is 2.54 Å. In the eleventh Te2- site, Te2- is bonded in a 3-coordinate geometry to one Ta3+, one Nb5+, and one Te2- atom. In the twelfth Te2- site, Te2- is bonded in a 2-coordinate geometry to one Ta3+ and one Te2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrO2 by Materials Project

ZrO2 crystallizes in the orthorhombic Pmm2 space group. The structure is two-dimensional and consists of one ZrO2 sheet oriented in the (0, 0, 1) direction. there are twenty-four inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.51 Å. In the second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.48 Å. In the third Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.45 Å. In the fourth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.40 Å. In the fifth Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.38 Å. In the sixth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.44 Å. In the seventh Zr4+ site, Zr4+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.11 Å) and four longer (2.37 Å) Zr–O bond lengths. In the eighth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.48 Å. In the ninth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.47 Å. In the tenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.48 Å. In the eleventh Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.04–2.50 Å. In the twelfth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 1.97–2.40 Å. In the thirteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.06–2.48 Å. In the fourteenth Zr4+ site, Zr4+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.03–2.51 Å. In the fifteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.41 Å. In the sixteenth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.44 Å. In the seventeenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.38 Å. In the eighteenth Zr4+ site, Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.09–2.37 Å. In the nineteenth Zr4+ site, Zr4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.38 Å. In the twentieth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.10–2.44 Å. In the twenty-first Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.50 Å. In the twenty-second Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.08–2.49 Å. In the twenty-third Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.05–2.55 Å. In the twenty-fourth Zr4+ site, Zr4+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.07–2.51 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Zr4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the tenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the eleventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the twelfth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirteenth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one O2- atom. The O–O bond length is 1.34 Å. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Zr4+ and one O2- atom. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Zr4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to four Zr4+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Zr4+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to four Zr4+ atoms. In the thirty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the thirty-ninth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of edge and corner-sharing OZr4 tetrahedra. In the fortieth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-first O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-second O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-third O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-fourth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-fifth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-sixth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-seventh O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra. In the forty-eighth O2- site, O2- is bonded to four Zr4+ atoms to form a mixture of distorted edge and corner-sharing OZr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce4ZrCo25 by Materials Project

Ce4ZrCo25 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.22 Å. In the second Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.16 Å. In the third Ce site, Ce is bonded in a distorted hexagonal planar geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.79–3.15 Å. In the fourth Ce site, Ce is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Ce–Co bond distances ranging from 2.80–3.22 Å. Zr is bonded in a 6-coordinate geometry to eighteen Co atoms. There are a spread of Zr–Co bond distances ranging from 2.75–3.15 Å. There are twenty-five inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.86 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.85 Å. In the third Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.81 Å. In the fourth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.44–2.87 Å. In the fifth Co site, Co is bonded in a 12-coordinate geometry to one Ce, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.79 Å. In the sixth Co site, Co is bonded in a 12-coordinate geometry to one Ce, two equivalent Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.45 Å. In the seventh Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths. In the eighth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. There are four shorter (2.44 Å) and two longer (2.46 Å) Co–Co bond lengths. In the ninth Co site, Co is bonded in a 12-coordinate geometry to three Ce and nine Co atoms. All Co–Co bond lengths are 2.45 Å. In the tenth Co site, Co is bonded in a 12-coordinate geometry to two equivalent Ce, one Zr, and nine Co atoms. There are a spread of Co–Co bond distances ranging from 2.43–2.46 Å. In the eleventh Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.45–2.48 Å. In the twelfth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Co–Co bond lengths. In the thirteenth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are three shorter (2.43 Å) and one longer (2.44 Å) Co–Co bond lengths. In the fourteenth Co site, Co is bonded to four equivalent Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.44–2.48 Å. In the fifteenth Co site, Co is bonded to four equivalent Zr and eight Co atoms to form CoZr4Co8 cuboctahedra that share corners with sixteen CoCe4Co8 cuboctahedra, edges with ten CoZr4Co8 cuboctahedra, and faces with ten CoZr4Co8 cuboctahedra. All Co–Co bond lengths are 2.36 Å. In the sixteenth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. There are one shorter (2.32 Å) and one longer (2.53 Å) Co–Co bond lengths. In the seventeenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.44 Å) Co–Co bond lengths. In the eighteenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. Both Co–Co bond lengths are 2.43 Å. In the nineteenth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. There are one shorter (2.42 Å) and one longer (2.43 Å) Co–Co bond lengths. In the twentieth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. There are one shorter (2.32 Å) and one longer (2.53 Å) Co–Co bond lengths. In the twenty-first Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra. In the twenty-second Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-third Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-fourth Co site, Co is bonded to four Ce and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe4Co8 cuboctahedra. In the twenty-fifth Co site, Co is bonded to two equivalent Ce, two equivalent Zr, and eight Co atoms to form a mixture of edge, corner, and face-sharing CoCe2Zr2Co8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2ZrC8O19 by Materials Project

Ba2ZrC8O19 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.11 Å. In the second Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.12 Å. In the third Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.73 Å. In the fourth Ba2+ site, Ba2+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Ba–O bond distances ranging from 2.69–2.72 Å. There are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. In the second Zr2+ site, Zr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Zr–O bond distances ranging from 2.18–2.27 Å. There are sixteen inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the sixth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the seventh C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the eighth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the ninth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the tenth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the eleventh C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the twelfth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the thirteenth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fourteenth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the fifteenth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the sixteenth C4+ site, C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. There are thirty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zr2+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zr2+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zr2+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Zr2+, and one C4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the nineteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zr2+ and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one C4+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one C4+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one C4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+ and one C4+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ atom. In the thirty-eighth O2- site, O2- is bonded in a single-bond geometry to one Ba2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Bi19(S9I)3 by Materials Project

Bi19S27I3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.19 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.57 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.58 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.18 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.58 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.18 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.57 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.65–3.20 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.69–3.48 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.20 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the fifteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.66–3.56 Å. In the sixteenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.50 Å. In the seventeenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Bi–S bond distances ranging from 2.67–3.57 Å. In the eighteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.64–3.21 Å. In the nineteenth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.90–2.93 Å. In the twentieth Bi3+ site, Bi3+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of Bi–S bond distances ranging from 2.88–2.95 Å. In the twenty-first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. Both Bi–I bond lengths are 3.63 Å. In the twenty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.61 Å) and one longer (3.63 Å) Bi–I bond lengths. In the twenty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.61 Å) and one longer (3.66 Å) Bi–I bond lengths. In the twenty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.97 Å. There are one shorter (3.60 Å) and one longer (3.66 Å) Bi–I bond lengths. In the twenty-fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. Both Bi–I bond lengths are 3.63 Å. In the twenty-sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.62 Å) Bi–I bond lengths. In the twenty-seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.63 Å) Bi–I bond lengths. In the twenty-eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.97 Å. There are one shorter (3.60 Å) and one longer (3.66 Å) Bi–I bond lengths. In the twenty-ninth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.93 Å. There are one shorter (3.62 Å) and one longer (3.63 Å) Bi–I bond lengths. In the thirtieth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.95 Å. There are one shorter (3.60 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-first Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.63 Å) and one longer (3.65 Å) Bi–I bond lengths. In the thirty-second Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.98 Å. There are one shorter (3.62 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-third Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.63 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-fourth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.99 Å. There are one shorter (3.61 Å) and one longer (3.65 Å) Bi–I bond lengths. In the thirty-fifth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.63 Å) Bi–I bond lengths. In the thirty-sixth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.98 Å. There are one shorter (3.61 Å) and one longer (3.64 Å) Bi–I bond lengths. In the thirty-seventh Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.63–2.96 Å. There are one shorter (3.60 Å) and one longer (3.63 Å) Bi–I bond lengths. In the thirty-eighth Bi3+ site, Bi3+ is bonded in a 5-coordinate geometry to five S2- and two I1- atoms. There are a spread of Bi–S bond distances ranging from 2.62–2.93 Å. There are one shorter (3.63 Å) and one longer (3.64 Å) Bi–I bond lengths. There are fifty-four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with two SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and edges with two SBi4 tetrahedra. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the fourth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fifth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with three SBi5 square pyramids, a cornercorner with one SBi4 tetrahedra, and an edgeedge with one SBi5 square pyramid. In the sixth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with four SBi4 tetrahedra, and an edgeedge with one SBi4 tetrahedra. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eighth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with three SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and an edgeedge with one SBi4 tetrahedra. In the ninth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the eleventh S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the thirteenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the fourteenth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with three SBi5 square pyramids, corners with two SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and edges with two SBi4 tetrahedra. In the fifteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the sixteenth S2- site, S2- is bonded in a 4-coordinate geometry to four Bi3+ atoms. In the seventeenth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to three Bi3+ atoms. In the eighteenth S2- site, S2- is bonded to four Bi3+ atoms to form distorted SBi4 tetrahedra that share corners with four SBi5 square pyramids, corners with two SBi4 tetrahedra, an edgeedge with one SBi5 square pyramid, and edges with two SBi4 tetrahedra. In the nineteenth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra and edges with four SBi5 square pyramids. In the twentieth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra, edges with four SBi5 square pyramids, and an edgeedge with one SBi4 tetrahedra. In the twenty-first S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with two SBi4 tetrahedra and edges with four SBi5 square pyramids. In the twenty-second S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with two SBi4 tetrahedra and edges with three SBi5 square pyramids. In the twenty-third S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra, edges with two SBi5 square pyramids, and an edgeedge with one SBi4 tetrahedra. In the twenty-fourth S2- site, S2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the twenty-fifth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a cornercorner with one SBi4 tetrahedra, edges with four SBi5 square pyramids, and an edgeedge with one SBi4 tetrahedra. In the twenty-sixth S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share corners with two SBi4 tetrahedra and edges with four SBi5 square pyramids. In the twenty-seventh S2- site, S2- is bonded to five Bi3+ atoms to form distorted SBi5 square pyramids that share a c

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSm2Cl6 by Materials Project

NaSm2Cl6 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to nine Cl1- atoms. There are a spread of Na–Cl bond distances ranging from 2.90–3.34 Å. In the second Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.96 Å) and three longer (2.98 Å) Na–Cl bond lengths. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six Cl1- atoms. There are three shorter (2.97 Å) and three longer (3.01 Å) Na–Cl bond lengths. There are two inequivalent Sm+2.50+ sites. In the first Sm+2.50+ site, Sm+2.50+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.85–3.22 Å. In the second Sm+2.50+ site, Sm+2.50+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Sm–Cl bond distances ranging from 2.83–3.26 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Sm+2.50+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Sm+2.50+ atoms. In the third Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one Na1+ and three Sm+2.50+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and three Sm+2.50+ atoms. In the fifth Cl1- site, Cl1- is bonded to one Na1+ and three Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing ClNaSm3 tetrahedra. In the sixth Cl1- site, Cl1- is bonded to one Na1+ and three Sm+2.50+ atoms to form a mixture of distorted edge and corner-sharing ClNaSm3 tetrahedra.

36 MATERIALS SCIENCE↗