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DOE OSTI2020

Materials Data on Ca(WO2)2 by Materials Project

Ca(WO2)2 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Ca–O bond distances ranging from 2.27–2.33 Å. In the second Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with three equivalent CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Ca–O bond distances ranging from 2.23–2.34 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CaO4 tetrahedra and edges with six WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.27–2.40 Å. In the fourth Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve WO6 octahedra. The corner-sharing octahedra tilt angles range from 53–65°. There are a spread of Ca–O bond distances ranging from 2.25–2.39 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with three equivalent CaO4 tetrahedra, corners with three equivalent WO4 trigonal pyramids, and edges with six WO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.41 Å. In the sixth Ca2+ site, Ca2+ is bonded to four O2- atoms to form CaO4 tetrahedra that share corners with twelve WO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ca–O bond distances ranging from 2.26–2.33 Å. There are twelve inequivalent W3+ sites. In the first W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three CaO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.30 Å. In the second W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three CaO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.27 Å. In the third W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five CaO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.29 Å. In the fourth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three CaO4 tetrahedra, a cornercorner with one WO4 trigonal pyramid, edges with two CaO6 octahedra, and edges with four WO6 octahedra. There are a spread of W–O bond distances ranging from 2.02–2.21 Å. In the fifth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five CaO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.16–2.25 Å. In the sixth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six CaO4 tetrahedra and edges with six WO6 octahedra. There are a spread of W–O bond distances ranging from 2.16–2.24 Å. In the seventh W3+ site, W3+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.04–2.29 Å. In the eighth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four CaO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.23 Å. In the ninth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five CaO4 tetrahedra, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.05–2.19 Å. In the tenth W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four CaO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.26 Å. In the eleventh W3+ site, W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four CaO4 tetrahedra, corners with two equivalent WO4 trigonal pyramids, an edgeedge with one CaO6 octahedra, and edges with five WO6 octahedra. There are a spread of W–O bond distances ranging from 2.17–2.22 Å. In the twelfth W3+ site, W3+ is bonded to four O2- atoms to form distorted WO4 trigonal pyramids that share corners with three equivalent CaO6 octahedra and corners with nine WO6 octahedra. The corner-sharing octahedra tilt angles range from 42–75°. There are a spread of W–O bond distances ranging from 2.03–2.60 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 trigonal pyramids that share a cornercorner with one OCaW3 tetrahedra, corners with four OCa2W2 trigonal pyramids, an edgeedge with one OCaW3 tetrahedra, and edges with two OCa2W2 trigonal pyramids. In the second O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form a mixture of distorted edge and corner-sharing OCaW3 tetrahedra. In the third O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 trigonal pyramids that share a cornercorner with one OCaW3 tetrahedra, corners with four OCa2W2 trigonal pyramids, an edgeedge with one OCaW3 tetrahedra, and edges with two OCa2W2 trigonal pyramids. In the fourth O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 trigonal pyramids that share a cornercorner with one OCaW3 tetrahedra, corners with four OCa2W2 trigonal pyramids, an edgeedge with one OCaW3 tetrahedra, and edges with two OCa2W2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 trigonal pyramids that share corners with five OCaW3 tetrahedra, corners with four OW4 trigonal pyramids, an edgeedge with one OCaW3 tetrahedra, and edges with two OCa2W2 trigonal pyramids. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the seventh O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 tetrahedra that share corners with nine OCaW3 tetrahedra, corners with three equivalent OW4 trigonal pyramids, and edges with three OCa2W2 trigonal pyramids. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two W3+ atoms. In the ninth O2- site, O2- is bonded to four W3+ atoms to form distorted OW4 trigonal pyramids that share corners with three equivalent OCaW3 tetrahedra and corners with six OCa2W2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 trigonal pyramids that share corners with five OCaW3 tetrahedra, corners with four OW4 trigonal pyramids, an edgeedge with one OCaW3 tetrahedra, and edges with two OCa2W2 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Ca2+ and two W3+ atoms to form distorted OCa2W2 trigonal pyramids that share corners with five OCaW3 tetrahedra, corners with four OW4 trigonal pyramids, an edgeedge with one OCaW3 tetrahedra, and edges with two OCa2W2 trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the thirteenth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form a mixture of distorted edge and corner-sharing OCaW3 tetrahedra. In the fourteenth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 tetrahedra that share corners with eight OCaW3 tetrahedra, corners with four OCa2W2 trigonal pyramids, edges with two OCaW3 tetrahedra, and an edgeedge with one OW4 trigonal pyramid. In the fifteenth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 tetrahedra that share corners with eight OCaW3 tetrahedra, corners with four OCa2W2 trigonal pyramids, edges with two OCaW3 tetrahedra, and an edgeedge with one OW4 trigonal pyramid. In the sixteenth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 tetrahedra that share corners with three equivalent OCaW3 tetrahedra, corners with three OCa2W2 trigonal pyramids, and edges with three OCaW3 tetrahedra. In the seventeenth O2- site, O2- is bonded to four W3+ atoms to form distorted OW4 trigonal pyramids that share corners with three equivalent OCaW3 tetrahedra, corners with six OCa2W2 trigonal pyramids, and edges with three OCaW3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form a mixture of distorted edge and corner-sharing OCaW3 tetrahedra. In the nineteenth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form a mixture of distorted edge and corner-sharing OCaW3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted OCaW3 tetrahedra that share corners with eight OCaW3 tetrahedra, corners with four OCa2W2 trigonal pyramids, edges with two OCaW3 tetrahedra, and an edgeedge with one OW4 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms. In the twenty-third O2- site, O2- is bonded to one Ca2+ and three W3+ atoms to form distorted corner-sharing OCaW3 tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Ca2+ and three W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgV2O4 by Materials Project

MgV2O4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six VO6 octahedra, edges with six VO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of Mg–O bond distances ranging from 2.11–2.26 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with six VO6 octahedra, edges with six VO6 octahedra, and edges with two equivalent MgO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of Mg–O bond distances ranging from 2.14–2.24 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve VO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of Mg–O bond distances ranging from 2.17–2.23 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form distorted MgO6 pentagonal pyramids that share corners with twelve VO6 octahedra, edges with two equivalent MgO6 pentagonal pyramids, and faces with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Mg–O bond distances ranging from 2.17–2.23 Å. There are eight inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six VO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six VO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the third V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six VO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 2.01–2.13 Å. In the fourth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with five MgO6 pentagonal pyramids, edges with six VO6 octahedra, an edgeedge with one MgO6 pentagonal pyramid, and a faceface with one MgO6 pentagonal pyramid. There are a spread of V–O bond distances ranging from 2.01–2.12 Å. In the fifth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four MgO6 pentagonal pyramids, edges with six VO6 octahedra, and edges with two MgO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. In the sixth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four MgO6 pentagonal pyramids, edges with six VO6 octahedra, and edges with two MgO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 2.00–2.11 Å. In the seventh V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four MgO6 pentagonal pyramids, edges with six VO6 octahedra, and edges with two MgO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 2.00–2.11 Å. In the eighth V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four MgO6 pentagonal pyramids, edges with six VO6 octahedra, and edges with two MgO6 pentagonal pyramids. There are a spread of V–O bond distances ranging from 1.99–2.11 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Mg2+ and three V3+ atoms. In the fifth O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form OMgV3 trigonal pyramids that share corners with four OMg2V3 trigonal bipyramids, corners with three OMgV3 trigonal pyramids, and edges with four OMg2V3 trigonal bipyramids. In the sixth O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form OMgV3 trigonal pyramids that share corners with four OMg2V3 trigonal bipyramids, corners with three OMgV3 trigonal pyramids, and edges with four OMg2V3 trigonal bipyramids. In the seventh O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form OMgV3 trigonal pyramids that share corners with four OMg2V3 trigonal bipyramids, corners with three OMgV3 trigonal pyramids, and edges with four OMg2V3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to one Mg2+ and three V3+ atoms to form OMgV3 trigonal pyramids that share corners with four OMg2V3 trigonal bipyramids, corners with three OMgV3 trigonal pyramids, and edges with four OMg2V3 trigonal bipyramids. In the ninth O2- site, O2- is bonded to two Mg2+ and three V3+ atoms to form OMg2V3 trigonal bipyramids that share corners with five OMg2V3 trigonal bipyramids, corners with two OMgV3 trigonal pyramids, edges with four OMg2V3 trigonal bipyramids, and edges with two OMgV3 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Mg2+ and three V3+ atoms to form OMg2V3 trigonal bipyramids that share corners with five OMg2V3 trigonal bipyramids, corners with two OMgV3 trigonal pyramids, edges with four OMg2V3 trigonal bipyramids, and edges with two OMgV3 trigonal pyramids. In the eleventh O2- site, O2- is bonded to two Mg2+ and three V3+ atoms to form OMg2V3 trigonal bipyramids that share corners with five OMg2V3 trigonal bipyramids, corners with two OMgV3 trigonal pyramids, edges with four OMg2V3 trigonal bipyramids, and edges with two OMgV3 trigonal pyramids. In the twelfth O2- site, O2- is bonded to two Mg2+ and three V3+ atoms to form OMg2V3 trigonal bipyramids that share corners with five OMg2V3 trigonal bipyramids, corners with two OMgV3 trigonal pyramids, edges with four OMg2V3 trigonal bipyramids, and edges with two OMgV3 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to two Mg2+ and three V3+ atoms to form OMg2V3 trigonal bipyramids that share corners with five OMg2V3 trigonal bipyramids, corners with two OMgV3 trigonal pyramids, edges with four OMg2V3 trigonal bipyramids, and edges with two OMgV3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to two Mg2+ and three V3+ atoms to form OMg2V3 trigonal bipyramids that share corners with five OMg2V3 trigonal bipyramids, corners with two OMgV3 trigonal pyramids, edges with four OMg2V3 trigonal bipyramids, and edges with two OMgV3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to two Mg2+ and three V3+ atoms to form OMg2V3 trigonal bipyramids that share corners with five OMg2V3 trigonal bipyramids, corners with two OMgV3 trigonal pyramids, edges with four OMg2V3 trigonal bipyramids, and edges with two OMgV3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to two Mg2+ and three V3+ atoms to form OMg2V3 trigonal bipyramids that share corners with five OMg2V3 trigonal bipyramids, corners with two OMgV3 trigonal pyramids, edges with four OMg2V3 trigonal bipyramids, and edges with two OMgV3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCuO2 by Materials Project

CuOMgO crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one CuO5 square pyramid, edges with seven MgO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 2.04–2.23 Å. In the second Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, a cornercorner with one CuO5 square pyramid, edges with seven MgO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 2.03–2.26 Å. In the third Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CuO5 square pyramids, edges with seven MgO6 octahedra, and edges with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 2.04–2.20 Å. In the fourth Mg2+ site, Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent CuO5 square pyramids, edges with seven MgO6 octahedra, and edges with three CuO5 square pyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Mg–O bond distances ranging from 2.04–2.22 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.01 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three MgO6 octahedra, edges with five MgO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–10°. There are a spread of Cu–O bond distances ranging from 1.96–2.46 Å. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with three MgO6 octahedra, edges with five MgO6 octahedra, and edges with two equivalent CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–11°. There are a spread of Cu–O bond distances ranging from 1.96–2.46 Å. In the fourth Cu2+ site, Cu2+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.95–2.02 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form OMgCu4 square pyramids that share a cornercorner with one OMg5Cu octahedra, corners with six OMg3Cu2 square pyramids, edges with two equivalent OMg5Cu octahedra, and edges with four OMgCu4 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the second O2- site, O2- is bonded to three Mg2+ and two equivalent Cu2+ atoms to form OMg3Cu2 square pyramids that share corners with two equivalent OMg5Cu octahedra, corners with five OMgCu4 square pyramids, edges with three OMg5Cu octahedra, and edges with five OMgCu4 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the third O2- site, O2- is bonded to three Mg2+ and two equivalent Cu2+ atoms to form distorted OMg3Cu2 square pyramids that share corners with two equivalent OMg5Cu octahedra, corners with five OMgCu4 square pyramids, edges with three OMg5Cu octahedra, and edges with five OMg3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 3°. In the fourth O2- site, O2- is bonded to one Mg2+ and four Cu2+ atoms to form OMgCu4 square pyramids that share a cornercorner with one OMg5Cu octahedra, corners with six OMg3Cu2 square pyramids, edges with two equivalent OMg5Cu octahedra, and edges with four OMg3Cu2 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the fifth O2- site, O2- is bonded to three Mg2+ and two equivalent Cu2+ atoms to form distorted OMg3Cu2 square pyramids that share corners with two equivalent OMg5Cu octahedra, corners with seven OMgCu4 square pyramids, edges with three OMg5Cu octahedra, and edges with three OMgCu4 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the sixth O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form distorted OMg5Cu octahedra that share corners with five OMgCu4 square pyramids, edges with four OMg5Cu octahedra, and edges with eight OMg3Cu2 square pyramids. In the seventh O2- site, O2- is bonded to three Mg2+ and two equivalent Cu2+ atoms to form distorted OMg3Cu2 square pyramids that share corners with two equivalent OMg5Cu octahedra, corners with seven OMgCu4 square pyramids, edges with three OMg5Cu octahedra, and edges with three OMgCu4 square pyramids. The corner-sharing octahedral tilt angles are 7°. In the eighth O2- site, O2- is bonded to five Mg2+ and one Cu2+ atom to form distorted OMg5Cu octahedra that share corners with five OMg3Cu2 square pyramids, edges with four OMg5Cu octahedra, and edges with eight OMgCu4 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Ti13Si2(SbO14)2 by Materials Project

Y4Ti13Si2(SbO14)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 square pyramids that share corners with two equivalent YO5 square pyramids, corners with four TiO5 trigonal bipyramids, edges with two YO5 square pyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.17–2.37 Å. In the second Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 square pyramids that share corners with two equivalent YO5 square pyramids, corners with four TiO5 trigonal bipyramids, edges with two YO5 square pyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.16–2.38 Å. In the third Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 square pyramids that share corners with two equivalent YO5 square pyramids, corners with four TiO5 trigonal bipyramids, edges with two YO5 square pyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.17–2.35 Å. In the fourth Y3+ site, Y3+ is bonded to five O2- atoms to form distorted YO5 square pyramids that share corners with two equivalent YO5 square pyramids, corners with four TiO5 trigonal bipyramids, edges with two YO5 square pyramids, and an edgeedge with one TiO5 trigonal bipyramid. There are a spread of Y–O bond distances ranging from 2.16–2.38 Å. There are thirteen inequivalent Ti+3.85+ sites. In the first Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three YO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one YO5 square pyramid, and edges with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.24 Å. In the second Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YO5 square pyramid, corners with three SiO4 tetrahedra, corners with three TiO5 trigonal bipyramids, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 59°. There are a spread of Ti–O bond distances ranging from 2.04–2.47 Å. In the third Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three YO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one YO5 square pyramid, and edges with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.27 Å. In the fourth Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three YO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one YO5 square pyramid, and edges with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.27 Å. In the fifth Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YO5 square pyramid, corners with three SiO4 tetrahedra, corners with three TiO5 trigonal bipyramids, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ti–O bond distances ranging from 2.05–2.48 Å. In the sixth Ti+3.85+ site, Ti+3.85+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.11–2.18 Å. In the seventh Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YO5 square pyramid, corners with three SiO4 tetrahedra, corners with three TiO5 trigonal bipyramids, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ti–O bond distances ranging from 2.04–2.51 Å. In the eighth Ti+3.85+ site, Ti+3.85+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two SiO4 tetrahedra and corners with four TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 2.07–2.35 Å. In the ninth Ti+3.85+ site, Ti+3.85+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.06–2.23 Å. In the tenth Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one YO5 square pyramid, corners with three SiO4 tetrahedra, corners with three TiO5 trigonal bipyramids, and edges with two TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ti–O bond distances ranging from 2.04–2.53 Å. In the eleventh Ti+3.85+ site, Ti+3.85+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with three YO5 square pyramids, a cornercorner with one SiO4 tetrahedra, corners with two equivalent TiO5 trigonal bipyramids, an edgeedge with one YO5 square pyramid, and edges with two TiO5 trigonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.87–2.29 Å. In the twelfth Ti+3.85+ site, Ti+3.85+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.05–2.25 Å. In the thirteenth Ti+3.85+ site, Ti+3.85+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 2.09–2.21 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with eight TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the second Si site, Si is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one TiO6 octahedra and corners with eight TiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 61°. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.29–2.66 Å. In the second Sb3- site, Sb3- is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.34–2.58 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Ti+3.85+ atoms to form distorted OYTi3 trigonal pyramids that share corners with three OY3Ti tetrahedra, a cornercorner with one OYTi2Sb trigonal pyramid, an edgeedge with one OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the second O2- site, O2- is bonded to three Y3+ and one Ti+3.85+ atom to form distorted OY3Ti tetrahedra that share corners with two equivalent OY3Ti tetrahedra, corners with six OYTi2Sb trigonal pyramids, edges with two OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.85+ and one Si atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Si atom. In the fifth O2- site, O2- is bonded to three Y3+ and one Ti+3.85+ atom to form distorted OY3Ti tetrahedra that share corners with two equivalent OY3Ti tetrahedra, corners with six OYTi3 trigonal pyramids, edges with two OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Y3+ and three Ti+3.85+ atoms to form distorted OYTi3 trigonal pyramids that share corners with three OY3Ti tetrahedra, a cornercorner with one OYTi2Sb trigonal pyramid, an edgeedge with one OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the seventh O2- site, O2- is bonded to one Y3+, two Ti+3.85+, and one Sb3- atom to form distorted OYTi2Sb trigonal pyramids that share corners with three OY3Ti tetrahedra, corners with four OYTi2Sb trigonal pyramids, and edges with two OYTi2Sb trigonal pyramids. In the eighth O2- site, O2- is bonded to one Y3+, two Ti+3.85+, and one Sb3- atom to form distorted OYTi2Sb trigonal pyramids that share corners with three OY3Ti tetrahedra, corners with four OYTi3 trigonal pyramids, and edges with two OYTi2Sb trigonal pyramids. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Si atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Sb3- atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.85+ and one Si atom. In the twelfth O2- site, O2- is bonded to one Y3+ and three Ti+3.85+ atoms to form distorted OYTi3 trigonal pyramids that share corners with three OY3Ti tetrahedra, a cornercorner with one OYTi2Sb trigonal pyramid, an edgeedge with one OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Y3+, two Ti+3.85+, and one Sb3- atom to form distorted OYTi2Sb trigonal pyramids that share corners with three OY3Ti tetrahedra, corners with four OYTi3 trigonal pyramids, and edges with two OYTi2Sb trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.85+ and one Sb3- atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Si atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti+3.85+ and one Si atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Sb3- atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Sb3- atom. In the nineteenth O2- site, O2- is bonded to one Y3+, two Ti+3.85+, and one Sb3- atom to form distorted OYTi2Sb trigonal pyramids that share corners with three OY3Ti tetrahedra, corners with four OYTi3 trigonal pyramids, and edges with two OYTi2Sb trigonal pyramids. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.85+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.85+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Ti+3.85+ and one Si atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.85+ atoms. In the twenty-fourth O2- site, O2- is bonded to three Y3+ and one Ti+3.85+ atom to form distorted OY3Ti tetrahedra that share corners with two equivalent OY3Ti tetrahedra, corners with six OYTi2Sb trigonal pyramids, edges with two OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti+3.85+ and one Si atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Ti+3.85+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Y3+ and three Ti+3.85+ atoms to form distorted OYTi3 trigonal pyramids that share corners with three OY3Ti tetrahedra, a cornercorner with one OYTi2Sb trigonal pyramid, an edgeedge with one OY3Ti tetrahedra, and an edgeedge with one OYTi3 trigonal pyramid. In the twenty-eighth O2- site, O2- is bonded to three Y3+ and one Ti+3.85+ atom to form distorted OY3Ti tetrahedra that share corners with two equivalent OY3Ti tetrahedra, corners wi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li20Si3P3S23Cl by Materials Project

Li20Si3P3S23Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three S2- and one Cl1- atom. There are a spread of Li–S bond distances ranging from 2.38–2.66 Å. The Li–Cl bond length is 2.40 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.84 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–3.16 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–2.80 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.73 Å. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.56–2.78 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two SiS4 tetrahedra, and faces with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.55–2.79 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- and one Cl1- atom to form distorted LiS5Cl octahedra that share corners with two equivalent PS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two SiS3Cl tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.82 Å. The Li–Cl bond length is 2.89 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.66 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–2.68 Å. In the eleventh Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.40–2.95 Å. In the twelfth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.39–3.01 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with four LiS5 trigonal bipyramids, and edges with two LiS6 octahedra. There are a spread of Si–S bond distances ranging from 2.15–2.17 Å. In the second Si4+ site, Si4+ is bonded to three S2- and one Cl1- atom to form SiS3Cl tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are one shorter (2.09 Å) and two longer (2.10 Å) Si–S bond lengths. The Si–Cl bond length is 2.27 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are two shorter (2.13 Å) and two longer (2.16 Å) Si–S bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra and edges with two LiS6 octahedra. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with four LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with two equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted octahedral geometry to five Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eighth S2- site, S2- is bonded to five Li1+ and one Si4+ atom to form distorted SLi5Si trigonal pyramids that share corners with two equivalent SLi3P trigonal pyramids and an edgeedge with one SLi3Si trigonal pyramid. In the ninth S2- site, S2- is bonded to three Li1+ and one Si4+ atom to form distorted edge-sharing SLi3Si trigonal pyramids. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Li1+ and one Si4+ atom to form distorted SLi3Si trigonal pyramids that share an edgeedge with one ClLi3Si trigonal pyramid. Cl1- is bonded to three Li1+ and one Si4+ atom to form distorted ClLi3Si trigonal pyramids that share an edgeedge with one SLi3Si trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Re9Mo3Se16 by Materials Project

Mo3Re9Se16 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 5-coordinate geometry to three Re and five Se atoms. There are one shorter (2.65 Å) and two longer (2.70 Å) Mo–Re bond lengths. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. In the second Mo site, Mo is bonded in a 9-coordinate geometry to four Re and five Se atoms. There are a spread of Mo–Re bond distances ranging from 2.65–2.70 Å. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. In the third Mo site, Mo is bonded in a 5-coordinate geometry to three Re and five Se atoms. There are one shorter (2.66 Å) and two longer (2.70 Å) Mo–Re bond lengths. There are a spread of Mo–Se bond distances ranging from 2.56–2.68 Å. There are nine inequivalent Re sites. In the first Re site, Re is bonded in a 6-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.66 Å. In the second Re site, Re is bonded in a 5-coordinate geometry to two Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.69 Å. In the third Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.67 Å. In the fourth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the fifth Re site, Re is bonded in a distorted square pyramidal geometry to five Se atoms. There are a spread of Re–Se bond distances ranging from 2.53–2.70 Å. In the sixth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.70 Å. In the seventh Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.68 Å. In the eighth Re site, Re is bonded in a 5-coordinate geometry to two Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.66 Å. In the ninth Re site, Re is bonded in a 5-coordinate geometry to one Mo and five Se atoms. There are a spread of Re–Se bond distances ranging from 2.54–2.66 Å. There are sixteen inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to two Mo and one Re atom. In the second Se site, Se is bonded in a 3-coordinate geometry to one Mo and two Re atoms. In the third Se site, Se is bonded in a 3-coordinate geometry to three Re atoms. In the fourth Se site, Se is bonded in a 3-coordinate geometry to three Re atoms. In the fifth Se site, Se is bonded in a 4-coordinate geometry to two Mo and two Re atoms. In the sixth Se site, Se is bonded in a 4-coordinate geometry to one Mo and three Re atoms. In the seventh Se site, Se is bonded in a 4-coordinate geometry to one Mo and three Re atoms. In the eighth Se site, Se is bonded in a 4-coordinate geometry to four Re atoms. In the ninth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the tenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the eleventh Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the twelfth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the thirteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two Mo and two Re atoms. In the fourteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the fifteenth Se site, Se is bonded in a distorted rectangular see-saw-like geometry to one Mo and three Re atoms. In the sixteenth Se site, Se is bonded in a 4-coordinate geometry to four Re atoms.

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↗
DOE OSTI2020

Materials Data on Li7Mn4(P2O7)4 by Materials Project

Li7Mn4(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first 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 1.96–2.31 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.02 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.24 Å. In the sixth 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 1.96–2.31 Å. In the seventh 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 2.00–2.30 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the tenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the eleventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.38 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four PO4 tetrahedra, corners with two LiO5 trigonal bipyramids, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.01 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.18 Å. In the fourteenth 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 2.00–2.30 Å. There are eight inequivalent Mn+2.25+ sites. In the first Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.38 Å. In the second Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the third Mn+2.25+ site, Mn+2.25+ is bonded to five O2- atoms to form distorted MnO5 trigonal bipyramids that share a cornercorner with one LiO4 tetrahedra, corners with five PO4 tetrahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the fourth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.07–2.39 Å. In the fifth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.31 Å. In the sixth Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.77 Å. In the seventh Mn+2.25+ site, Mn+2.25+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Mn–O bond distances ranging from 2.13–2.76 Å. In the eighth Mn+2.25+ site, Mn+2.25+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.15–2.30 Å. There are sixteen 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 MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 56°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 55°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–56°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and corners with two LiO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.49–1.65 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one LiO5 trigonal bipyramid, and a cornercorner with one MnO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 57°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Mn+2.25+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn+2.25+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+2.25+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Mn+2.25+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMg30BO31 by Materials Project

NaMg30BO31 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. Na is bonded to six O atoms to form NaO6 octahedra that share corners with four MgO6 octahedra, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Na–O bond distances ranging from 2.19–2.33 Å. There are sixteen inequivalent Mg sites. In the first Mg site, Mg is bonded in a T-shaped geometry to three O atoms. There are two shorter (1.98 Å) and one longer (2.07 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent MgO6 octahedra, and edges with twelve MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.03–2.21 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Mg–O bond distances ranging from 2.02–2.20 Å. In the fourth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with eight MgO6 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. There are four shorter (2.11 Å) and one longer (2.12 Å) Mg–O bond lengths. In the fifth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Mg–O bond distances ranging from 2.08–2.18 Å. In the sixth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with two equivalent MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with ten MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedral tilt angles are 3°. There are a spread of Mg–O bond distances ranging from 1.95–2.31 Å. In the seventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, edges with seven MgO6 octahedra, and edges with two MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–33°. There are a spread of Mg–O bond distances ranging from 2.05–2.32 Å. In the eighth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, edges with nine MgO6 octahedra, and edges with three MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–4°. There are a spread of Mg–O bond distances ranging from 2.11–2.16 Å. In the ninth Mg site, Mg is bonded to five O atoms to form MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, an edgeedge with one NaO6 octahedra, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 4–11°. There are a spread of Mg–O bond distances ranging from 2.11–2.17 Å. In the tenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Mg–O bond distances ranging from 2.05–2.27 Å. In the eleventh Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one NaO6 octahedra, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.12–2.17 Å. In the twelfth Mg site, Mg is bonded to six O atoms to form a mixture of edge and corner-sharing MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of Mg–O bond distances ranging from 2.11–2.24 Å. In the thirteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, an edgeedge with one NaO6 octahedra, edges with nine MgO6 octahedra, and edges with two equivalent MgO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.10–2.18 Å. In the fourteenth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share corners with four MgO6 octahedra, corners with four MgO5 square pyramids, and edges with seven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–35°. There are a spread of Mg–O bond distances ranging from 2.07–2.26 Å. In the fifteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six MgO6 octahedra, an edgeedge with one NaO6 octahedra, and edges with eleven MgO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Mg–O bond distances ranging from 2.11–2.19 Å. In the sixteenth Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four MgO6 octahedra, corners with two equivalent MgO5 square pyramids, edges with nine MgO6 octahedra, and an edgeedge with one MgO5 square pyramid. The corner-sharing octahedra tilt angles range from 3–11°. There are a spread of Mg–O bond distances ranging from 2.00–2.27 Å. B is bonded in a distorted trigonal planar geometry to three O atoms. There is two shorter (1.46 Å) and one longer (1.48 Å) B–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded to one Na and five Mg atoms to form a mixture of edge and corner-sharing ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six ONaMg5 octahedra, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the third O site, O is bonded to five Mg and one B atom to form distorted OMg5B octahedra that share corners with two equivalent OMg6 octahedra, corners with three OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fourth O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with six ONaMg5 octahedra and edges with twelve OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the fifth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with two equivalent ONaMg5 octahedra, corners with two equivalent OMg5 square pyramids, and edges with ten OMg6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the sixth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with ten OMg6 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 0–5°. In the seventh O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two equivalent OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eighth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine ONaMg5 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°. In the ninth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra, edges with nine ONaMg5 octahedra, and edges with two OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–6°. In the tenth O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, and edges with nine ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the eleventh O site, O is bonded to five Mg atoms to form OMg5 square pyramids that share corners with five OMg5B octahedra, corners with two OMg5 square pyramids, and edges with eight OMg6 octahedra. The corner-sharing octahedra tilt angles range from 3–93°. In the twelfth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with eleven ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the thirteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, corners with two equivalent OMg5 square pyramids, edges with eleven OMg6 octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 2–4°. In the fourteenth O site, O is bonded to one Na and five Mg atoms to form ONaMg5 octahedra that share corners with four OMg6 octahedra, edges with ten ONaMg5 octahedra, and edges with two equivalent OMg5 square pyramids. The corner-sharing octahedra tilt angles range from 1–3°. In the fifteenth O site, O is bonded in a distorted single-bond geometry to four Mg and one B atom. In the sixteenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with six OMg6 octahedra and edges with twelve ONaMg5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the seventeenth O site, O is bonded to six Mg atoms to form OMg6 octahedra that share corners with four OMg6 octahedra, edges with ten OMg5B octahedra, and an edgeedge with one OMg5 square pyramid. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na12DyY3H48(CO5)12 by Materials Project

Na12DyY3H48(CO5)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the second Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the fifth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the sixth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the eighth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the tenth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the twelfth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. Dy is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Dy–O bond distances ranging from 2.37–2.49 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.50 Å. In the second Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.37–2.50 Å. In the third Y site, Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.38–2.50 Å. There are ten inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.32 Å. In the ninth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the tenth C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. There are thirty-two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the seventh H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the ninth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the tenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twelfth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the thirteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fourteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the fifteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the sixteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the seventeenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the eighteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the nineteenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twentieth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twenty-first H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. In the twenty-second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-third H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-fourth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-fifth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-sixth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-seventh H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-eighth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the twenty-ninth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirtieth H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirty-first H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. In the thirty-second H site, H is bonded in a distorted single-bond geometry to one O atom. The H–O bond length is 1.01 Å. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Na and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Na and one C atom. In the third O site, O is bonded in a 1-coordinate geometry to one Na and one C atom. The O–C bond length is 1.29 Å. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the seventh O site, O is bonded in a 1-coordinate geometry to two Na, one Dy, and one C atom. In the eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Y, and one C atom. In the ninth O site, O is bonded in a distorted water-like geometry to one Y and two H atoms. In the tenth O site, O is bonded in a distorted water-like geometry to one Dy and two H atoms. In the eleventh O site, O is bonded in a distorted water-like geometry to one Y and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. In the fourteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. There are one shorter (0.97 Å) and one longer (0.99 Å) O–H bond lengths. In the fifteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. The O–H bond length is 0.97 Å. In the sixteenth O site, O is bonded in a distorted water-like geometry to one Na and two H atoms. There are one shorter (0.97 Å) and one longer (0.99 Å) O–H bond lengths. In the seventeenth O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to one Na, one Dy, one C, and one H atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to one Na, one Y, one C, and one H atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Na and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni(Mo3Se4)2 by Materials Project

Ni(Mo3Se4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.33+ sites. In the first Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.70 Å. In the second Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.54–2.71 Å. In the third Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, corners with two equivalent NiSe4 tetrahedra, and edges with five MoSe5 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. In the fourth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and a faceface with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.54–2.73 Å. In the fifth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.53–2.68 Å. In the sixth Mo+2.33+ site, Mo+2.33+ is bonded to five Se2- atoms to form MoSe5 square pyramids that share corners with four MoSe5 square pyramids, a cornercorner with one NiSe4 tetrahedra, edges with five MoSe5 square pyramids, and an edgeedge with one NiSe4 tetrahedra. There are a spread of Mo–Se bond distances ranging from 2.56–2.69 Å. Ni2+ is bonded to four Se2- atoms to form NiSe4 tetrahedra that share corners with eight MoSe5 square pyramids, edges with two MoSe5 square pyramids, and a faceface with one MoSe5 square pyramid. There are a spread of Ni–Se bond distances ranging from 2.31–2.48 Å. There are eight inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Mo+2.33+ and one Ni2+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.33+ atoms. In the sixth Se2- site, Se2- is bonded in a 1-coordinate geometry to three Mo+2.33+ and one Ni2+ atom. In the seventh Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms. In the eighth Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V8O11 by Materials Project

Li3V8O11 is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. There are a spread of Li–O bond distances ranging from 2.11–2.33 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three LiO6 octahedra, corners with three VO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with eleven VO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.12–2.33 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, corners with four LiO6 octahedra, and edges with twelve VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Li–O bond distances ranging from 2.12–2.28 Å. There are eight inequivalent V+2.38+ sites. In the first V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are one shorter (2.11 Å) and five longer (2.18 Å) V–O bond lengths. In the second V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five LiO6 octahedra, and edges with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of V–O bond distances ranging from 2.10–2.18 Å. In the third V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with five LiO6 octahedra, and edges with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of V–O bond distances ranging from 2.09–2.18 Å. In the fourth V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with five VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are one shorter (2.11 Å) and five longer (2.18 Å) V–O bond lengths. In the fifth V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of V–O bond distances ranging from 2.15–2.17 Å. In the sixth V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with four VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of V–O bond distances ranging from 2.06–2.17 Å. In the seventh V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO6 octahedra, corners with four VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of V–O bond distances ranging from 2.05–2.17 Å. In the eighth V+2.38+ site, V+2.38+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six VO6 octahedra, edges with four LiO6 octahedra, and edges with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of V–O bond distances ranging from 2.14–2.18 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Li1+ and four V+2.38+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLiV5 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the second O2- site, O2- is bonded to two Li1+ and four V+2.38+ atoms to form OLi2V4 octahedra that share corners with six OLiV5 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. In the third O2- site, O2- is bonded to one Li1+ and five V+2.38+ atoms to form a mixture of edge and corner-sharing OLiV5 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. In the fourth O2- site, O2- is bonded to one Li1+ and five V+2.38+ atoms to form OLiV5 octahedra that share corners with six OLiV5 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the fifth O2- site, O2- is bonded to two equivalent Li1+ and four V+2.38+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the sixth O2- site, O2- is bonded to two Li1+ and four V+2.38+ atoms to form a mixture of edge and corner-sharing OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the seventh O2- site, O2- is bonded to one Li1+ and five V+2.38+ atoms to form a mixture of edge and corner-sharing OLiV5 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. In the eighth O2- site, O2- is bonded to two equivalent Li1+ and four V+2.38+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLiV5 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the ninth O2- site, O2- is bonded to two Li1+ and four V+2.38+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLiV5 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. In the tenth O2- site, O2- is bonded to two Li1+ and four V+2.38+ atoms to form OLi2V4 octahedra that share corners with six OLi2V4 octahedra and edges with twelve OLiV5 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the eleventh O2- site, O2- is bonded to one Li1+ and five V+2.38+ atoms to form OLiV5 octahedra that share corners with six OLiV5 octahedra and edges with twelve OLi2V4 octahedra. The corner-sharing octahedra tilt angles range from 1–7°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na15W7N19 by Materials Project

Na15W7N19 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.58–2.95 Å. In the second Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.84 Å. In the third Na1+ site, Na1+ is bonded to four N3- atoms to form NaN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra, corners with four WN4 tetrahedra, and an edgeedge with one NaN4 trigonal pyramid. There are a spread of Na–N bond distances ranging from 2.48–2.67 Å. In the fourth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 trigonal pyramids that share corners with three NaN4 tetrahedra, corners with three WN4 tetrahedra, an edgeedge with one NaN4 tetrahedra, and an edgeedge with one WN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.37–2.56 Å. In the fifth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.46–2.85 Å. In the sixth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with two equivalent NaN4 tetrahedra, corners with five WN4 tetrahedra, and a cornercorner with one NaN4 trigonal pyramid. There are a spread of Na–N bond distances ranging from 2.37–2.79 Å. In the seventh Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–2.75 Å. In the eighth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Na–N bond distances ranging from 2.34–2.65 Å. In the ninth Na1+ site, Na1+ is bonded to four N3- atoms to form distorted NaN4 tetrahedra that share corners with five WN4 tetrahedra, corners with two equivalent NaN4 trigonal pyramids, and an edgeedge with one NaN4 tetrahedra. There are a spread of Na–N bond distances ranging from 2.35–2.82 Å. In the tenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–3.08 Å. In the eleventh Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.37–2.65 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.47–3.07 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.51–2.73 Å. In the fourteenth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Na–N bond distances ranging from 2.48–2.81 Å. In the fifteenth Na1+ site, Na1+ is bonded in a 2-coordinate geometry to four N3- atoms. There are two shorter (2.33 Å) and two longer (2.87 Å) Na–N bond lengths. In the sixteenth Na1+ site, Na1+ is bonded in a distorted linear geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.42–3.12 Å. There are seven inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.93 Å. In the second W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.80–1.93 Å. In the third W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra, corners with three WN4 tetrahedra, and a cornercorner with one NaN4 trigonal pyramid. There are a spread of W–N bond distances ranging from 1.81–1.93 Å. In the fourth W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two WN4 tetrahedra, corners with three equivalent NaN4 tetrahedra, and a cornercorner with one NaN4 trigonal pyramid. There are a spread of W–N bond distances ranging from 1.82–1.96 Å. In the fifth W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share a cornercorner with one NaN4 tetrahedra and corners with three WN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.81–1.91 Å. In the sixth W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two WN4 tetrahedra, corners with four NaN4 tetrahedra, a cornercorner with one NaN4 trigonal pyramid, and an edgeedge with one NaN4 trigonal pyramid. There is two shorter (1.82 Å) and two longer (1.96 Å) W–N bond length. In the seventh W6+ site, W6+ is bonded to four N3- atoms to form WN4 tetrahedra that share corners with two WN4 tetrahedra and corners with three NaN4 tetrahedra. There are a spread of W–N bond distances ranging from 1.83–1.96 Å. There are nineteen inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one W6+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two W6+ atoms. In the third N3- site, N3- is bonded to four Na1+ and one W6+ atom to form distorted NNa4W trigonal bipyramids that share corners with two NNa4W square pyramids, corners with two NNa4W trigonal bipyramids, a cornercorner with one NNa2W2 trigonal pyramid, and an edgeedge with one NNa4W square pyramid. In the fourth N3- site, N3- is bonded to two Na1+ and two W6+ atoms to form distorted NNa2W2 trigonal pyramids that share a cornercorner with one NNa4W square pyramid, a cornercorner with one NNa4W trigonal bipyramid, and an edgeedge with one NNa3W2 trigonal bipyramid. In the fifth N3- site, N3- is bonded in a 4-coordinate geometry to two Na1+ and two W6+ atoms. In the sixth N3- site, N3- is bonded to four Na1+ and one W6+ atom to form distorted NNa4W square pyramids that share corners with three NNa4W trigonal bipyramids, an edgeedge with one NNa4W square pyramid, and an edgeedge with one NNa3W2 trigonal bipyramid. In the seventh N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one W6+ atom. In the eighth N3- site, N3- is bonded to three Na1+ and two W6+ atoms to form a mixture of distorted edge and corner-sharing NNa3W2 trigonal bipyramids. In the ninth N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one W6+ atom. In the tenth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the eleventh N3- site, N3- is bonded in a 5-coordinate geometry to three Na1+ and two W6+ atoms. In the twelfth N3- site, N3- is bonded in a 4-coordinate geometry to five Na1+ and one W6+ atom. In the thirteenth N3- site, N3- is bonded to three Na1+ and two W6+ atoms to form distorted NNa3W2 trigonal bipyramids that share corners with two NNa3W2 trigonal bipyramids, edges with two NNa3W2 trigonal bipyramids, and an edgeedge with one NNa2W2 trigonal pyramid. In the fourteenth N3- site, N3- is bonded to three Na1+ and two W6+ atoms to form NNa3W2 trigonal bipyramids that share corners with two NNa3W2 trigonal bipyramids and edges with two NNa4W trigonal bipyramids. In the fifteenth N3- site, N3- is bonded to four Na1+ and one W6+ atom to form distorted NNa4W square pyramids that share corners with three NNa4W trigonal bipyramids, a cornercorner with one NNa2W2 trigonal pyramid, and an edgeedge with one NNa4W trigonal bipyramid. In the sixteenth N3- site, N3- is bonded in a 6-coordinate geometry to four Na1+ and two W6+ atoms. In the seventeenth N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and two W6+ atoms. In the eighteenth N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one W6+ atom. In the nineteenth N3- site, N3- is bonded to four Na1+ and one W6+ atom to form distorted NNa4W trigonal bipyramids that share corners with two equivalent NNa4W square pyramids, a cornercorner with one NNa4W trigonal bipyramid, and edges with two NNa3W2 trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(CoO2)2 by Materials Project

Cd(CoO2)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CdO6 pentagonal pyramids, edges with six CoO6 octahedra, an edgeedge with one CdO6 pentagonal pyramid, and a faceface with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.90–2.15 Å. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CdO6 pentagonal pyramids, edges with six CoO6 octahedra, an edgeedge with one CdO6 pentagonal pyramid, and a faceface with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.90–2.14 Å. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CdO6 pentagonal pyramids, edges with six CoO6 octahedra, an edgeedge with one CdO6 pentagonal pyramid, and a faceface with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.90–2.14 Å. In the fourth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CdO6 pentagonal pyramids, edges with six CoO6 octahedra, an edgeedge with one CdO6 pentagonal pyramid, and a faceface with one CdO6 pentagonal pyramid. There are a spread of Co–O bond distances ranging from 1.90–2.15 Å. In the fifth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with two CdO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. In the sixth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with two CdO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. In the seventh Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with two CdO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. In the eighth Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CdO6 pentagonal pyramids, edges with six CoO6 octahedra, and edges with two CdO6 pentagonal pyramids. There are a spread of Co–O bond distances ranging from 1.99–2.07 Å. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with twelve CoO6 octahedra, edges with two equivalent CdO6 pentagonal pyramids, and faces with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Cd–O bond distances ranging from 2.34–2.41 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CoO6 octahedra, edges with six CoO6 octahedra, and edges with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Cd–O bond distances ranging from 2.31–2.41 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with six CoO6 octahedra, edges with six CoO6 octahedra, and edges with two equivalent CdO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 4–18°. There are a spread of Cd–O bond distances ranging from 2.30–2.42 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form distorted CdO6 pentagonal pyramids that share corners with twelve CoO6 octahedra, edges with two equivalent CdO6 pentagonal pyramids, and faces with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–53°. There are a spread of Cd–O bond distances ranging from 2.34–2.40 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the second O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the third O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the fourth O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Cd2+ atom. In the seventh O2- site, O2- is bonded to three Co3+ and one Cd2+ atom to form OCdCo3 trigonal pyramids that share corners with four OCd2Co3 trigonal bipyramids, corners with three OCdCo3 trigonal pyramids, and edges with four OCd2Co3 trigonal bipyramids. In the eighth O2- site, O2- is bonded to three Co3+ and one Cd2+ atom to form OCdCo3 trigonal pyramids that share corners with four OCd2Co3 trigonal bipyramids, corners with three OCdCo3 trigonal pyramids, and edges with four OCd2Co3 trigonal bipyramids. In the ninth O2- site, O2- is bonded to three Co3+ and one Cd2+ atom to form distorted OCdCo3 trigonal pyramids that share corners with four OCd2Co3 trigonal bipyramids, corners with three OCdCo3 trigonal pyramids, and edges with four OCd2Co3 trigonal bipyramids. In the tenth O2- site, O2- is bonded to three Co3+ and one Cd2+ atom to form OCdCo3 trigonal pyramids that share corners with four OCd2Co3 trigonal bipyramids, corners with three OCdCo3 trigonal pyramids, and edges with four OCd2Co3 trigonal bipyramids. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Cd2+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co3+ and one Cd2+ atom. In the thirteenth O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to three Co3+ and two Cd2+ atoms to form OCd2Co3 trigonal bipyramids that share corners with five OCd2Co3 trigonal bipyramids, corners with two OCdCo3 trigonal pyramids, edges with four OCd2Co3 trigonal bipyramids, and edges with two OCdCo3 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi5Fe2P2(CO7)2 by Materials Project

NaLi5Fe2P2(CO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.16–2.46 Å. In the second 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 2.30–2.91 Å. There are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.56 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 70–88°. There are a spread of Li–O bond distances ranging from 2.04–2.46 Å. In the third Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 70–89°. There are a spread of Li–O bond distances ranging from 2.03–2.58 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 69–88°. There are a spread of Li–O bond distances ranging from 2.10–2.44 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 67–84°. There are a spread of Li–O bond distances ranging from 2.14–2.27 Å. In the sixth 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 2.08–2.61 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 66–93°. There are a spread of Li–O bond distances ranging from 2.09–2.52 Å. In the eighth Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 trigonal bipyramids that share corners with two FeO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–89°. There are a spread of Li–O bond distances ranging from 2.07–2.26 Å. In the ninth 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 1.98–2.57 Å. In the tenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.26 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.34 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and edges with two LiO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.04–2.36 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.04–2.29 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four PO4 tetrahedra, corners with three LiO5 trigonal bipyramids, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.06–2.33 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with five LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–63°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with five LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–61°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with four LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–61°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, and one C4+ atom. In the second O2- site, O2- is bonded to three Li1+ and one C4+ atom to form distorted OLi3C tetrahedra that share an edgeedge with one OLi2FeP tetrahedra and an edgeedge with one ONaLi2FeC trigonal bipyramid. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Fe2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted corner-sharing OLi2FeP tetrahedra. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted OLi2FeP tetrahedra that share a cornercorner with one ONaLi2FeC trigonal bipyramid, corners with two OLi2FeP trigonal pyramids, and an edgeedge with one OLi3C tetrahedra. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted OLi2FeP trigonal pyramids that share corners with six OLi2FeP tetrahedra, a cornercorner with one ONaLi2FeC trigonal bipyramid, and an edgeedge with one OLi2FeP trigonal pyramid. In the sixteenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted OLi2FeP tetrahedra that share corners with three OLi2FeP trigonal pyramids and an edgeedge with one OLi3C tetrahedra. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Li1+, one Fe2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded to two Li1+, one Fe2+, and one P5+ atom to form distorted OLi2FeP trigonal pyramids that share corners with four OLi2FeP tetrahedra, a cornercorner with one ONaLi2FeC trigonal bipyramid, and an edgeedge with one OLi2FeP trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Li1+, one Fe2+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded to one Na1+, two Li1+, one Fe2+, and one C4+ atom to form distorted ONaLi2FeC trigonal bipyramids that share corners with three OLi2FeP tetrahedra, corners with two OLi2FeP trigonal pyramids, and an edgeedge with one OLi3C tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Li1+, one Fe2+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe2+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded to three Li1+ and one C4+ atom to form a mixture of edge and corner-sharing OLi3C tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one Na1+, two Li1+, and one C4+ atom to form distorted ONaLi2C tetrahedra that share corners with two equivalent ONaLi2FeC trigonal bipyramids and a cornercorner with one OLi2FeP trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce3(Al3Pt2)2 by Materials Project

Ce3(Pt2Al3)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ce sites. In the first Ce site, Ce is bonded in a 7-coordinate geometry to five Pt and ten Al atoms. There are a spread of Ce–Pt bond distances ranging from 3.15–3.39 Å. There are a spread of Ce–Al bond distances ranging from 3.34–3.69 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to six Pt and ten Al atoms. There are a spread of Ce–Pt bond distances ranging from 3.29–3.43 Å. There are a spread of Ce–Al bond distances ranging from 3.27–3.57 Å. In the third Ce site, Ce is bonded in a 12-coordinate geometry to four Pt and eight Al atoms. There are two shorter (3.03 Å) and two longer (3.12 Å) Ce–Pt bond lengths. There are a spread of Ce–Al bond distances ranging from 3.11–3.22 Å. There are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.53–2.63 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to four Ce and five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.73 Å. In the third Pt site, Pt is bonded in a 7-coordinate geometry to three Ce and six Al atoms. There are a spread of Pt–Al bond distances ranging from 2.57–2.64 Å. In the fourth Pt site, Pt is bonded in a 5-coordinate geometry to four Ce and five Al atoms. There are a spread of Pt–Al bond distances ranging from 2.44–2.58 Å. There are six inequivalent Al sites. In the first Al site, Al is bonded to five Ce and four Pt atoms to form distorted AlCe5Pt4 tetrahedra that share corners with five equivalent AlCe4Pt4 tetrahedra, edges with three AlCe4Pt4 tetrahedra, and faces with seven AlCe5Pt4 tetrahedra. In the second Al site, Al is bonded to four Ce and four Pt atoms to form distorted AlCe4Pt4 tetrahedra that share corners with eight AlCe4Pt4 tetrahedra, edges with three AlCe5Pt4 tetrahedra, and faces with five AlCe5Pt4 tetrahedra. In the third Al site, Al is bonded to four Ce and four Pt atoms to form distorted AlCe4Pt4 tetrahedra that share corners with eight AlCe5Pt4 tetrahedra, edges with three AlCe4Pt4 tetrahedra, and faces with five AlCe4Pt4 tetrahedra. In the fourth Al site, Al is bonded in a distorted bent 120 degrees geometry to six Ce and two Pt atoms. In the fifth Al site, Al is bonded in a distorted trigonal non-coplanar geometry to five Ce and three Pt atoms. In the sixth Al site, Al is bonded to four Ce and four Pt atoms to form distorted AlCe4Pt4 tetrahedra that share corners with five equivalent AlCe4Pt4 tetrahedra, edges with five AlCe5Pt4 tetrahedra, and faces with five AlCe5Pt4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na10NbGaAs6 by Materials Project

Na10NbGaAs6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share a cornercorner with one GaAs4 tetrahedra, corners with two equivalent NbAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with four NaAs5 trigonal bipyramids, an edgeedge with one NbAs4 tetrahedra, an edgeedge with one GaAs4 tetrahedra, edges with four NaAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.99–3.42 Å. In the second Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share a cornercorner with one NbAs4 tetrahedra, corners with two equivalent GaAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with four NaAs5 trigonal bipyramids, an edgeedge with one NbAs4 tetrahedra, an edgeedge with one GaAs4 tetrahedra, edges with four NaAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.97–3.39 Å. In the third Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four As3- atoms. There are a spread of Na–As bond distances ranging from 2.99–3.31 Å. In the fourth Na1+ site, Na1+ is bonded in a distorted see-saw-like geometry to four As3- atoms. There are a spread of Na–As bond distances ranging from 3.02–3.26 Å. In the fifth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent NbAs4 tetrahedra, corners with three equivalent NaAs4 tetrahedra, corners with three equivalent GaAs4 tetrahedra, corners with six NaAs5 trigonal bipyramids, edges with two NaAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.96–3.12 Å. In the sixth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with two equivalent GaAs4 tetrahedra, corners with three equivalent NaAs4 tetrahedra, corners with three equivalent NbAs4 tetrahedra, corners with six NaAs5 trigonal bipyramids, edges with two NaAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.98–3.10 Å. In the seventh Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent NbAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one GaAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 2.95–3.01 Å. In the eighth Na1+ site, Na1+ is bonded to four As3- atoms to form NaAs4 tetrahedra that share corners with three equivalent GaAs4 tetrahedra, corners with five NaAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one NbAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are two shorter (2.94 Å) and two longer (2.97 Å) Na–As bond lengths. In the ninth Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share a cornercorner with one NbAs4 tetrahedra, a cornercorner with one GaAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with six NaAs5 trigonal bipyramids, an edgeedge with one NbAs4 tetrahedra, an edgeedge with one GaAs4 tetrahedra, edges with four NaAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 3.12–3.40 Å. In the tenth Na1+ site, Na1+ is bonded to five As3- atoms to form distorted NaAs5 trigonal bipyramids that share a cornercorner with one NbAs4 tetrahedra, a cornercorner with one GaAs4 tetrahedra, corners with six NaAs4 tetrahedra, corners with six NaAs5 trigonal bipyramids, an edgeedge with one NbAs4 tetrahedra, an edgeedge with one GaAs4 tetrahedra, edges with four NaAs4 tetrahedra, and edges with three NaAs5 trigonal bipyramids. There are a spread of Na–As bond distances ranging from 3.05–3.36 Å. Nb5+ is bonded to four As3- atoms to form NbAs4 tetrahedra that share corners with eight NaAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one GaAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are three shorter (2.51 Å) and one longer (2.52 Å) Nb–As bond lengths. Ga3+ is bonded to four As3- atoms to form GaAs4 tetrahedra that share corners with eight NaAs4 tetrahedra, corners with five NaAs5 trigonal bipyramids, an edgeedge with one NaAs4 tetrahedra, an edgeedge with one NbAs4 tetrahedra, and edges with four NaAs5 trigonal bipyramids. There are a spread of Ga–As bond distances ranging from 2.51–2.63 Å. There are six inequivalent As3- sites. In the first As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Ga3+ atom. In the second As3- site, As3- is bonded in a 9-coordinate geometry to eight Na1+ and one Nb5+ atom. In the third As3- site, As3- is bonded in a 8-coordinate geometry to seven Na1+ and one Ga3+ atom. In the fourth As3- site, As3- is bonded in a 8-coordinate geometry to seven Na1+ and one Nb5+ atom. In the fifth As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+, one Nb5+, and one Ga3+ atom. In the sixth As3- site, As3- is bonded in a 9-coordinate geometry to seven Na1+, one Nb5+, and one Ga3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er20Cu6(Pb3S14)3 by Materials Project

Er20Cu6(Pb3S14)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, edges with five ErS6 octahedra, and an edgeedge with one ErS7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 1–47°. There are a spread of Er–S bond distances ranging from 2.66–2.77 Å. In the second Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, corners with two equivalent ErS7 pentagonal bipyramids, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 3–63°. There are a spread of Er–S bond distances ranging from 2.67–2.82 Å. In the third Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 1–48°. There are a spread of Er–S bond distances ranging from 2.64–2.79 Å. In the fourth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 6–54°. There are a spread of Er–S bond distances ranging from 2.62–2.82 Å. In the fifth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 6–55°. There are a spread of Er–S bond distances ranging from 2.62–2.81 Å. In the sixth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with five ErS6 octahedra. The corner-sharing octahedra tilt angles range from 1–57°. There are a spread of Er–S bond distances ranging from 2.68–2.78 Å. In the seventh Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–40°. There are a spread of Er–S bond distances ranging from 2.69–2.79 Å. In the eighth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–39°. There are a spread of Er–S bond distances ranging from 2.70–2.74 Å. In the ninth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–37°. There are a spread of Er–S bond distances ranging from 2.69–2.76 Å. In the tenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 7–38°. There are a spread of Er–S bond distances ranging from 2.70–2.76 Å. In the eleventh Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–39°. There are a spread of Er–S bond distances ranging from 2.70–2.75 Å. In the twelfth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with three ErS6 octahedra, edges with five ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–41°. There are a spread of Er–S bond distances ranging from 2.69–2.78 Å. In the thirteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Er–S bond distances ranging from 2.65–2.74 Å. In the fourteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with two ErS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–63°. There are a spread of Er–S bond distances ranging from 2.67–2.81 Å. In the fifteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, edges with two ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Er–S bond distances ranging from 2.64–2.77 Å. In the sixteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, an edgeedge with one ErS7 pentagonal bipyramid, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of Er–S bond distances ranging from 2.63–2.79 Å. In the seventeenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Er–S bond distances ranging from 2.62–2.79 Å. In the eighteenth Er3+ site, Er3+ is bonded to six S2- atoms to form ErS6 octahedra that share corners with two ErS6 octahedra, edges with two ErS6 octahedra, and edges with two CuS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–57°. There are a spread of Er–S bond distances ranging from 2.68–2.76 Å. In the nineteenth Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Er–S bond distances ranging from 2.61–3.22 Å. In the twentieth Er3+ site, Er3+ is bonded to seven S2- atoms to form distorted ErS7 pentagonal bipyramids that share corners with eight ErS6 octahedra, a cornercorner with one CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedra tilt angles range from 22–71°. There are a spread of Er–S bond distances ranging from 2.61–3.18 Å. There are six inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. In the second Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are a spread of Cu–S bond distances ranging from 2.29–2.38 Å. In the third Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are a spread of Cu–S bond distances ranging from 2.33–2.38 Å. In the fourth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are one shorter (2.31 Å) and three longer (2.36 Å) Cu–S bond lengths. In the fifth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are a spread of Cu–S bond distances ranging from 2.32–2.37 Å. In the sixth Cu1+ site, Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share a cornercorner with one ErS6 octahedra, a cornercorner with one ErS7 pentagonal bipyramid, corners with two CuS4 tetrahedra, and edges with four ErS6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are one shorter (2.32 Å) and three longer (2.36 Å) Cu–S bond lengths. There are nine inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.47 Å. In the second Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.45 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.43 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.51 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.79–3.48 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.82–3.40 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.22 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.81–3.21 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.22 Å. There are forty-two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Pb2+ atom. In the second S2- site, S2- is bonded in a 4-coordinate geometry to three Er3+ and one Pb2+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two Pb2+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to three Er3+ and two Pb2+ atoms. In the fifth S2- site, S2- is bonded in a 2-coordinate geometry to two Er3+ and three Pb2+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two Er3+ and three Pb2+ atoms. In the seventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the tenth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the eleventh S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the twelfth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Er3+, one Cu1+, and two Pb2+ atoms. In the thirteenth S2- site, S2- is b

36 MATERIALS SCIENCE↗