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DOE OSTI2020

Materials Data on Ba4PrY(Cu3O7)2 by Materials Project

Ba4PrY(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two 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 2.78–3.06 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 2.78–3.08 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.49 Å) and four longer (2.52 Å) Pr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.42 Å) Y–O bond lengths. There are two inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.97–2.27 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.87 Å) and two longer (1.97 Å) Cu–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+ and two equivalent Cu+2.17+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 66°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two equivalent Cu+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn2Fe3Sn3O16 by Materials Project

Li4Mn2Fe3Sn3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four SnO6 octahedra, and corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–66°. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one SnO6 octahedra, corners with two FeO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 1.76–2.12 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with two SnO6 octahedra, corners with three equivalent MnO6 octahedra, an edgeedge with one SnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 58–71°. There are a spread of Li–O bond distances ranging from 1.83–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three equivalent MnO6 octahedra, corners with four FeO6 octahedra, and corners with five SnO6 octahedra. The corner-sharing octahedra tilt angles range from 57–62°. There are a spread of Li–O bond distances ranging from 1.99–2.06 Å. There are two inequivalent Mn+4.50+ sites. In the first Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent SnO6 octahedra, corners with four FeO6 octahedra, corners with six LiO4 tetrahedra, an edgeedge with one FeO6 octahedra, and edges with two SnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There are a spread of Mn–O bond distances ranging from 1.96–2.23 Å. In the second Mn+4.50+ site, Mn+4.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four SnO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one SnO6 octahedra, and edges with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Mn–O bond distances ranging from 1.94–2.16 Å. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with four SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 1.98–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–51°. There are a spread of Fe–O bond distances ranging from 2.00–2.10 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.99–2.14 Å. There are three inequivalent Sn+3.33+ sites. In the first Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Sn–O bond distances ranging from 2.07–2.13 Å. In the second Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four LiO4 tetrahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Sn–O bond distances ranging from 2.06–2.13 Å. In the third Sn+3.33+ site, Sn+3.33+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one MnO6 octahedra, edges with four FeO6 octahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sn–O bond distances ranging from 2.06–2.14 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the second O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Sn+3.33+ atoms to form distorted OLiMnSn2 tetrahedra that share corners with two equivalent OLiFeSn2 tetrahedra, corners with three OLiMnFeSn trigonal pyramids, and edges with two OLiMnFeSn trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Sn+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Sn+3.33+ atoms to form distorted OLiFeSn2 tetrahedra that share corners with two equivalent OLiMnSn2 tetrahedra and corners with four OLiMnFeSn trigonal pyramids. In the fifth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sn+3.33+ atom to form distorted OLiFe2Sn tetrahedra that share corners with two equivalent OLiMnFe2 tetrahedra and corners with three equivalent OLiFe2Sn trigonal pyramids. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom to form distorted OLiMnFeSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnFeSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnFeSn trigonal pyramid. In the eighth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom to form distorted OLiMnFeSn trigonal pyramids that share corners with three OLiMnSn2 tetrahedra, corners with two OLiMnFeSn trigonal pyramids, an edgeedge with one OLiMnSn2 tetrahedra, and an edgeedge with one OLiMnFeSn trigonal pyramid. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Sn+3.33+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, and two Fe3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the thirteenth O2- site, O2- is bonded to one Li1+, two Fe3+, and one Sn+3.33+ atom to form distorted OLiFe2Sn trigonal pyramids that share corners with four OLiMnSn2 tetrahedra, corners with two OLiMnFeSn trigonal pyramids, and an edgeedge with one OLiMnFe2 tetrahedra. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom. In the fifteenth O2- site, O2- is bonded to one Li1+, one Mn+4.50+, and two Fe3+ atoms to form a mixture of distorted edge and corner-sharing OLiMnFe2 tetrahedra. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Mn+4.50+, one Fe3+, and one Sn+3.33+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr9Nd3Cu12(PbO4)8 by Materials Project

Sr9Nd3Cu12(PbO4)8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.64–2.79 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.81 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.80 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.81 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.57 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.51 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Nd–O bond lengths are 2.48 Å. There are six inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.93–2.30 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four CuO5 square pyramids. There are four shorter (1.95 Å) and one longer (2.30 Å) Cu–O bond lengths. In the third Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.94–2.30 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form CuO5 square pyramids that share a cornercorner with one PbO5 square pyramid and corners with four CuO5 square pyramids. There are four shorter (1.94 Å) and one longer (2.31 Å) Cu–O bond lengths. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the sixth Cu+1.75+ site, Cu+1.75+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.86 Å. There are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four PbO5 square pyramids, and edges with four PbO5 square pyramids. There are one shorter (2.18 Å) and four longer (2.73 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four PbO5 square pyramids, and edges with four PbO5 square pyramids. There are one shorter (2.18 Å) and four longer (2.73 Å) Pb–O bond lengths. In the third Pb2+ site, Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four PbO5 square pyramids, and edges with four PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.18–2.74 Å. In the fourth Pb2+ site, Pb2+ is bonded to five O2- atoms to form PbO5 square pyramids that share a cornercorner with one CuO5 square pyramid, corners with four PbO5 square pyramids, and edges with four PbO5 square pyramids. There are a spread of Pb–O bond distances ranging from 2.17–2.74 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Nd3+, and two Cu+1.75+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Nd3+, and two Cu+1.75+ atoms. In the third O2- site, O2- is bonded to three Sr2+, one Nd3+, and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr3NdCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to three Sr2+, one Nd3+, and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OSr3NdCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded to one Sr2+, one Cu+1.75+, and four Pb2+ atoms to form distorted OSrCuPb4 octahedra that share corners with nine OSr3NdCu2 octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–46°. In the sixth O2- site, O2- is bonded to one Sr2+, one Cu+1.75+, and four Pb2+ atoms to form distorted OSrCuPb4 octahedra that share corners with seven OSr3NdCu2 octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. In the seventh O2- site, O2- is bonded to one Sr2+, one Cu+1.75+, and four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the eighth O2- site, O2- is bonded to one Sr2+, one Cu+1.75+, and four Pb2+ atoms to form distorted OSrCuPb4 octahedra that share corners with seven OSr3NdCu2 octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 0–44°. In the ninth O2- site, O2- is bonded to four Sr2+, one Cu+1.75+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with eight OSr3NdCu2 octahedra, edges with eight OSrCuPb4 octahedra, and faces with two equivalent OSr3NdCu2 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. In the tenth O2- site, O2- is bonded to four Sr2+, one Cu+1.75+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with eight OSr3NdCu2 octahedra and edges with eight OSrCuPb4 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. In the eleventh O2- site, O2- is bonded to four Sr2+, one Cu+1.75+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with eight OSr3NdCu2 octahedra, edges with eight OSrCuPb4 octahedra, and faces with two equivalent OSr3NdCu2 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. In the twelfth O2- site, O2- is bonded to four Sr2+, one Cu+1.75+, and one Pb2+ atom to form distorted OSr4CuPb octahedra that share corners with eight OSr3NdCu2 octahedra, edges with eight OSrCuPb4 octahedra, and faces with four OSr3NdCu2 octahedra. The corner-sharing octahedra tilt angles range from 20–51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr7Mn4O15 by Materials Project

Sr7Mn4O15 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are seven 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 2.53–3.21 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 2.52–3.19 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.79 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.43–2.80 Å. In the fifth Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.15 Å. In the sixth 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 2.46–2.92 Å. In the seventh 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 2.46–2.92 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mn–O bond distances ranging from 1.86–2.10 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Mn–O bond distances ranging from 1.86–2.11 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–19°. There are a spread of Mn–O bond distances ranging from 1.86–2.05 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form a mixture of face and corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 4–17°. There are a spread of Mn–O bond distances ranging from 1.86–2.07 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+ and two Mn4+ atoms to form a mixture of distorted face and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–66°. In the eighth O2- site, O2- is bonded to four Sr2+ and two Mn4+ atoms to form a mixture of distorted face and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn4+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Sr2+ and one Mn4+ atom. In the eleventh O2- site, O2- is bonded to four Sr2+ and two Mn4+ atoms to form a mixture of distorted face and corner-sharing OSr4Mn2 octahedra. The corner-sharing octahedral tilt angles are 66°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two Mn4+ atoms. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn4+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to five Sr2+ and one Mn4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two Mn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Nd2Cu6NiO15 by Materials Project

Ba4Nd2NiCu6O15 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first 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 2.78–3.00 Å. In the second 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 2.79–2.98 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 2.79–3.33 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.31 Å. There are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.50 Å. In the second Nd3+ site, Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.47–2.51 Å. Ni4+ is bonded to five O2- atoms to form NiO5 square pyramids that share corners with four equivalent NiO5 square pyramids and a cornercorner with one CuO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.00–2.04 Å. There are six inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form a mixture of distorted edge and corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.99–2.12 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form distorted CuO5 trigonal bipyramids that share a cornercorner with one NiO5 square pyramid, corners with four equivalent CuO5 trigonal bipyramids, and edges with four equivalent CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 2.00–2.12 Å. In the third Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.86–1.97 Å. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.17 Å. In the fifth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.18 Å. In the sixth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.20 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and four Cu2+ atoms. In the sixth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+ and four Cu2+ atoms. In the seventh O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form a mixture of distorted edge and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 10°. In the eighth O2- site, O2- is bonded to four equivalent Ba2+, one Ni4+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4CuNi octahedra. The corner-sharing octahedral tilt angles are 8°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Ni4+ atoms. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Cu2+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Nd3+, and two equivalent Ni4+ atoms. In the fifteenth O2- site, O2- is bonded to four Ba2+ and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnIn2O4 by Materials Project

ZnIn2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Zn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Zn–O bond distances ranging from 2.12–2.58 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of In–O bond distances ranging from 2.13–2.38 Å. In the second In3+ site, In3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing InO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of In–O bond distances ranging from 2.13–2.26 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three In3+ atoms. In the second O2- site, O2- is bonded to two equivalent Zn2+ and three equivalent In3+ atoms to form distorted OZn2In3 trigonal bipyramids that share corners with six equivalent OZnIn3 tetrahedra, an edgeedge with one OZnIn3 tetrahedra, and edges with four equivalent OZn2In3 trigonal bipyramids. In the third O2- site, O2- is bonded to one Zn2+ and three In3+ atoms to form OZnIn3 tetrahedra that share corners with two equivalent OZnIn3 tetrahedra, corners with six equivalent OZn2In3 trigonal bipyramids, and an edgeedge with one OZn2In3 trigonal bipyramid. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Zn2+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni8B3SbO15 by Materials Project

Ni8B3SbO15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are ten inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NiO6 octahedra, corners with two equivalent SbO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Ni–O bond distances ranging from 1.96–2.15 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one SbO6 octahedra, corners with two NiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Ni–O bond distances ranging from 1.96–2.16 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one SbO6 octahedra, corners with two NiO6 octahedra, and edges with six NiO6 octahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are a spread of Ni–O bond distances ranging from 1.96–2.15 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Ni–O bond distances ranging from 2.06–2.21 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are a spread of Ni–O bond distances ranging from 2.06–2.19 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 18°. There are four shorter (2.07 Å) and two longer (2.18 Å) Ni–O bond lengths. In the seventh Ni2+ site, Ni2+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing NiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–19°. There are a spread of Ni–O bond distances ranging from 2.06–2.21 Å. In the eighth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two equivalent NiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Ni–O bond distances ranging from 2.04–2.13 Å. In the ninth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with two NiO6 octahedra, edges with three NiO6 octahedra, and edges with three equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 60–66°. There are a spread of Ni–O bond distances ranging from 2.02–2.17 Å. In the tenth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra, edges with two equivalent SbO6 octahedra, and edges with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 62–63°. There are four shorter (2.09 Å) and two longer (2.10 Å) Ni–O bond lengths. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.43 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.35 Å) and one longer (1.47 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.35 Å) and one longer (1.48 Å) B–O bond length. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with four NiO6 octahedra, an edgeedge with one SbO6 octahedra, and edges with five NiO6 octahedra. The corner-sharing octahedra tilt angles range from 57–61°. There are a spread of Sb–O bond distances ranging from 1.95–2.08 Å. There are fifteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Ni2+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Ni2+, one B3+, and one Sb5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Ni2+, one B3+, and one Sb5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ni2+ and one B3+ atom. In the tenth O2- site, O2- is bonded to five Ni2+ atoms to form ONi5 square pyramids that share corners with four ONi5 square pyramids, a cornercorner with one ONi2Sb2 tetrahedra, and edges with four ONi5 square pyramids. In the eleventh O2- site, O2- is bonded to five Ni2+ atoms to form ONi5 square pyramids that share corners with four ONi5 square pyramids, a cornercorner with one ONi3Sb trigonal pyramid, and edges with four ONi5 square pyramids. In the twelfth O2- site, O2- is bonded to five Ni2+ atoms to form ONi5 square pyramids that share corners with four ONi5 square pyramids, a cornercorner with one ONi3Sb tetrahedra, and edges with four ONi5 square pyramids. In the thirteenth O2- site, O2- is bonded to two Ni2+ and two equivalent Sb5+ atoms to form ONi2Sb2 tetrahedra that share a cornercorner with one ONi5 square pyramid, corners with two equivalent ONi3Sb tetrahedra, corners with three equivalent ONi3Sb trigonal pyramids, and an edgeedge with one ONi2Sb2 tetrahedra. In the fourteenth O2- site, O2- is bonded to three Ni2+ and one Sb5+ atom to form distorted ONi3Sb trigonal pyramids that share a cornercorner with one ONi5 square pyramid, corners with four ONi2Sb2 tetrahedra, a cornercorner with one ONi3Sb trigonal pyramid, and an edgeedge with one ONi3Sb tetrahedra. In the fifteenth O2- site, O2- is bonded to three Ni2+ and one Sb5+ atom to form distorted ONi3Sb tetrahedra that share a cornercorner with one ONi5 square pyramid, corners with four ONi2Sb2 tetrahedra, a cornercorner with one ONi3Sb trigonal pyramid, and an edgeedge with one ONi3Sb trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CaCu2(BiO5)2 by Materials Project

Sr2CaCu2(BiO5)2 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.37–2.73 Å. In the second Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.36–2.74 Å. In the third Sr2+ site, Sr2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.35–2.74 Å. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Sr–O bond lengths are 2.57 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.46 Å) and four longer (2.48 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.73 Å. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.10 Å) Cu–O bond lengths. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.91 Å) and one longer (2.24 Å) Cu–O bond lengths. In the third Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.19 Å) Cu–O bond lengths. In the fourth Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.91 Å) and one longer (2.21 Å) Cu–O bond lengths. There are four inequivalent Bi5+ sites. In the first Bi5+ site, Bi5+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.75 Å. In the second Bi5+ site, Bi5+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.73 Å. In the third Bi5+ site, Bi5+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.73 Å. In the fourth Bi5+ site, Bi5+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.73 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to four Bi5+ atoms to form OBi4 tetrahedra that share corners with two equivalent OSr4CuBi octahedra, corners with four equivalent OBi4 tetrahedra, and edges with four equivalent OBi4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. In the second O2- site, O2- is bonded to four Bi5+ atoms to form OBi4 tetrahedra that share corners with four OSr4CuBi octahedra, corners with four equivalent OBi4 tetrahedra, and edges with four equivalent OBi4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–55°. In the third O2- site, O2- is bonded to four Ca2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu2+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with twelve OCa4Cu2 octahedra, edges with three OCa4Cu2 octahedra, and faces with six OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ca2+, one Cu2+, and one Bi5+ atom. In the sixth O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Bi5+ atom to form distorted OSr4CuBi octahedra that share corners with twelve OSr2Ca2Cu2 octahedra, corners with four equivalent OBi4 tetrahedra, edges with four equivalent OSr4CuBi octahedra, and faces with four equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and four equivalent Bi5+ atoms. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and four equivalent Bi5+ atoms. In the ninth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the tenth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, corner, and face-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. In the eleventh O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Bi5+ atom to form distorted OSr4CuBi octahedra that share corners with twelve OSr4Cu2 octahedra, corners with four equivalent OBi4 tetrahedra, edges with four equivalent OSr4CuBi octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. In the twelfth O2- site, O2- is bonded to four equivalent Sr2+, one Cu2+, and one Bi5+ atom to form distorted OSr4CuBi octahedra that share corners with twelve OSr4Cu2 octahedra, corners with four equivalent OBi4 tetrahedra, edges with four equivalent OSr4CuBi octahedra, and faces with four equivalent OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 24–51°. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and four equivalent Bi5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and four equivalent Bi5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaFe2BO5 by Materials Project

Fe2GaBO5 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent GaO6 octahedra, edges with two equivalent GaO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–66°. There are a spread of Fe–O bond distances ranging from 2.02–2.24 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, edges with two equivalent FeO6 octahedra, and edges with four equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 66°. There are two shorter (2.09 Å) and four longer (2.21 Å) Fe–O bond lengths. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent GaO6 octahedra, edges with two equivalent GaO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 16°. There are two shorter (2.10 Å) and four longer (2.19 Å) Fe–O bond lengths. Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with four FeO6 octahedra, edges with two equivalent GaO6 octahedra, and edges with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Ga–O bond distances ranging from 1.98–2.13 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe2+, one Ga3+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Fe2+, one Ga3+, and one B3+ atom. In the third O2- site, O2- is bonded to two Fe2+ and two equivalent Ga3+ atoms to form OGa2Fe2 tetrahedra that share corners with three equivalent OGa2Fe3 square pyramids, corners with three equivalent OGa2Fe2 tetrahedra, and an edgeedge with one OGa2Fe3 square pyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe2+ and one B3+ atom. In the fifth O2- site, O2- is bonded to three Fe2+ and two equivalent Ga3+ atoms to form OGa2Fe3 square pyramids that share corners with two equivalent OGa2Fe3 square pyramids, corners with three equivalent OGa2Fe2 tetrahedra, edges with three equivalent OGa2Fe3 square pyramids, and an edgeedge with one OGa2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Co21As11O48 by Materials Project

Co21As11O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one inequivalent Co+1.95+ sites. In the first Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with three CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, corners with two AsO4 tetrahedra, edges with two CoO6 octahedra, and edges with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–66°. There are a spread of Co–O bond distances ranging from 2.08–2.17 Å. In the second Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, corners with two AsO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Co–O bond distances ranging from 2.11–2.18 Å. In the third Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, corners with two AsO4 tetrahedra, edges with two equivalent CoO6 octahedra, and edges with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–59°. There are a spread of Co–O bond distances ranging from 2.12–2.16 Å. In the fourth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five CoO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are a spread of Co–O bond distances ranging from 1.96–2.52 Å. In the fifth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with five CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–54°. There are a spread of Co–O bond distances ranging from 2.01–2.48 Å. In the sixth Co+1.95+ site, Co+1.95+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.93–2.56 Å. In the seventh Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–57°. There are a spread of Co–O bond distances ranging from 2.07–2.16 Å. In the eighth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–60°. There are a spread of Co–O bond distances ranging from 2.08–2.26 Å. In the ninth Co+1.95+ site, Co+1.95+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.91–2.45 Å. In the tenth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two AsO4 tetrahedra, edges with three CoO6 octahedra, an edgeedge with one CoO6 pentagonal pyramid, and edges with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of Co–O bond distances ranging from 2.16–2.26 Å. In the eleventh Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four CoO6 octahedra, corners with two AsO4 tetrahedra, edges with three CoO6 octahedra, an edgeedge with one CoO6 pentagonal pyramid, and edges with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–59°. There are a spread of Co–O bond distances ranging from 2.15–2.27 Å. In the twelfth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two CoO6 octahedra, a cornercorner with one AsO4 tetrahedra, edges with two equivalent CoO6 octahedra, an edgeedge with one CoO6 pentagonal pyramid, and edges with two AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Co–O bond distances ranging from 1.89–2.28 Å. In the thirteenth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two CoO6 octahedra, a cornercorner with one AsO4 tetrahedra, edges with two equivalent CoO6 octahedra, an edgeedge with one CoO6 pentagonal pyramid, and edges with two AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–55°. There are a spread of Co–O bond distances ranging from 1.90–2.25 Å. In the fourteenth Co+1.95+ site, Co+1.95+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.89–2.61 Å. In the fifteenth Co+1.95+ site, Co+1.95+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.58 Å. In the sixteenth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Co–O bond distances ranging from 2.01–2.26 Å. In the seventeenth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six CoO6 octahedra, corners with four AsO4 tetrahedra, an edgeedge with one CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–56°. There are a spread of Co–O bond distances ranging from 2.10–2.20 Å. In the eighteenth Co+1.95+ site, Co+1.95+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.90–2.42 Å. In the nineteenth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with four CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of Co–O bond distances ranging from 2.01–2.39 Å. In the twentieth Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with five CoO6 octahedra, corners with four AsO4 tetrahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of Co–O bond distances ranging from 2.01–2.24 Å. In the twenty-first Co+1.95+ site, Co+1.95+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with five CoO6 octahedra, corners with four AsO4 tetrahedra, edges with two CoO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–66°. There are a spread of Co–O bond distances ranging from 1.96–2.50 Å. There are eleven inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 50–59°. There are a spread of As–O bond distances ranging from 1.69–1.75 Å. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of As–O bond distances ranging from 1.71–1.76 Å. In the third As5+ site, As5+ is bonded to four O2- atoms to form distorted AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and edges with two CoO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of As–O bond distances ranging from 1.66–1.79 Å. In the fourth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CoO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. In the fifth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of As–O bond distances ranging from 1.73–1.76 Å. In the sixth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and edges with three CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of As–O bond distances ranging from 1.73–1.76 Å. In the seventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CoO6 octahedra and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 53–61°. There is one shorter (1.73 Å) and three longer (1.74 Å) As–O bond length. In the eighth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one CoO6 octahedra, edges with two CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedral tilt angles are 55°. There is one shorter (1.72 Å) and three longer (1.75 Å) As–O bond length. In the ninth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. In the tenth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with three CoO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of As–O bond distances ranging from 1.68–1.80 Å. In the eleventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with five CoO6 octahedra and edges with two CoO6 octahedra. The corner-sharing octahedra tilt angles range from 49–64°. There are a spread of As–O bond distances ranging from 1.70–1.77 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+1.95+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co+1.95+ and one As5+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Co+1.95+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to three Co+1.95+ and one As5+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Co+1.95+ and one As5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co+1.95+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Co+1.95+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Co+1.95+ and one As5+ atom. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Co+1.95+ and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba8Ca4Cu8Hg4O25 by Materials Project

Ba8Ca4Cu8Hg4O25 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.85 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.96 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.86 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.86 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.51 Å. There are two inequivalent Cu+2.25+ sites. In the first Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu+2.25+ site, Cu+2.25+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. Hg2+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (2.05 Å) and one longer (2.63 Å) Hg–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the third O2- site, O2- is bonded in an octahedral geometry to two equivalent Ba2+ and four equivalent Hg2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.25+ atoms. In the fifth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.25+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 66–67°. In the sixth O2- site, O2- is bonded to two Ba2+, two equivalent Ca2+, and two equivalent Cu+2.25+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Ca2+, and two equivalent Cu+2.25+ atoms. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two equivalent Cu+2.25+ atoms. In the ninth O2- site, O2- is bonded to two Ba2+, two Ca2+, and two equivalent Cu+2.25+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PdO6 by Materials Project

Na2PdO6 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.71 Å. Pd is bonded to six O atoms to form PdO6 octahedra that share corners with four ONa2PdO tetrahedra. There are two shorter (1.89 Å) and four longer (2.11 Å) Pd–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded to two equivalent Na, one Pd, and one O atom to form distorted ONa2PdO tetrahedra that share a cornercorner with one PdO6 octahedra, corners with five ONa2PdO tetrahedra, and edges with two equivalent ONa2PdO tetrahedra. The corner-sharing octahedral tilt angles are 66°. The O–O bond length is 1.37 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Pd atom. In the third O site, O is bonded to two equivalent Na, one Pd, and one O atom to form distorted ONa2PdO tetrahedra that share a cornercorner with one PdO6 octahedra, corners with five ONa2PdO tetrahedra, and edges with two equivalent ONa2PdO tetrahedra. The corner-sharing octahedral tilt angles are 66°. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Na and one Pd atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2Ca2Ga(CuO3)3 by Materials Project

Sr2Ca2Ga(CuO3)3 crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–3.12 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.57 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There is two shorter (1.92 Å) and two longer (1.93 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one GaO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.92–2.37 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent CuO5 square pyramids and corners with two equivalent GaO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.85–1.91 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four equivalent Sr2+, one Cu+2.33+, and one Ga3+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+2.33+ atoms. In the third O2- site, O2- is bonded to four equivalent Ca2+ and two equivalent Cu+2.33+ atoms to form a mixture of distorted face, edge, and corner-sharing OCa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+ and two equivalent Ga3+ atoms to form distorted OSr2Ga2 tetrahedra that share corners with four equivalent OSr2Ca2Cu2 octahedra and corners with two equivalent OSr2Ga2 tetrahedra. The corner-sharing octahedra tilt angles range from 52–68°. In the fifth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Ca2+, and two equivalent Cu+2.33+ atoms to form distorted OSr2Ca2Cu2 octahedra that share corners with six equivalent OCa4Cu2 octahedra, corners with two equivalent OSr2Ga2 tetrahedra, an edgeedge with one OCa4Cu2 octahedra, and faces with two equivalent OSr2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr8Y4Cu11CO28 by Materials Project

Sr8Y4Cu11CO28 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four 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 2.65–3.04 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 2.66–3.06 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.04 Å. In the fourth Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.61–2.98 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.36–2.47 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.35–2.49 Å. There are seven inequivalent Cu+2.18+ sites. In the first Cu+2.18+ site, Cu+2.18+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.21 Å. In the second Cu+2.18+ site, Cu+2.18+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.92–1.94 Å. In the third Cu+2.18+ site, Cu+2.18+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.94 Å) Cu–O bond length. In the fourth Cu+2.18+ site, Cu+2.18+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.15 Å. In the fifth Cu+2.18+ site, Cu+2.18+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.92–2.17 Å. In the sixth Cu+2.18+ site, Cu+2.18+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.94 Å) Cu–O bond length. In the seventh Cu+2.18+ site, Cu+2.18+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.95 Å) Cu–O bond length. 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. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.18+ atoms to form distorted OSr2Y2Cu2 octahedra that share corners with four OSr4Cu2 octahedra, edges with two equivalent OSr2Y2Cu2 octahedra, and a faceface with one OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.18+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.18+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, two equivalent Y3+, and two Cu+2.18+ atoms. In the fifth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+2.18+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 7–66°. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+ and two equivalent Cu+2.18+ atoms. In the seventh O2- site, O2- is bonded to four Sr2+ and two Cu+2.18+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–67°. In the eighth O2- site, O2- is bonded to four Sr2+ and two Cu+2.18+ atoms to form a mixture of distorted edge and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–67°. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.18+ atoms. In the tenth O2- site, O2- is bonded to four Sr2+ and two Cu+2.18+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.18+ atoms. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.18+ atoms. In the thirteenth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, two Y3+, and two equivalent Cu+2.18+ atoms. In the fourteenth O2- site, O2- is bonded to four Sr2+ and two equivalent Cu+2.18+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–67°. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one C4+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to four equivalent Sr2+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2019

Materials Data on Cd4BiB3O10 by Materials Project

Cd4B3BiO10 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share a cornercorner with one CdO6 octahedra, corners with two equivalent BiO6 octahedra, and edges with two equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 66–73°. There are a spread of Cd–O bond distances ranging from 2.30–2.39 Å. In the second Cd2+ site, Cd2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cd–O bond distances ranging from 2.29–2.99 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.41 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. Bi3+ is bonded to six O2- atoms to form BiO6 octahedra that share corners with four equivalent CdO6 octahedra and edges with two equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Bi–O bond distances ranging from 2.31–2.49 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+, one B3+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Cd2+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Cd2+ and one B3+ atom. In the fourth O2- site, O2- is bonded to three Cd2+ and one B3+ atom to form distorted corner-sharing OCd3B tetrahedra. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cd2+, one B3+, and two equivalent Bi3+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Cd2+ and two equivalent Bi3+ atoms to form corner-sharing OCd2Bi2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7V3P8O29 by Materials Project

Li7V3P8O29 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 distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.70 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–70°. There are a spread of Li–O bond distances ranging from 1.87–2.22 Å. In the fourth 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 1.96–2.12 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.29 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.13 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are two shorter (2.00 Å) and two longer (2.12 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Li–O bond distances ranging from 1.89–2.26 Å. In the tenth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.10 Å. In the eleventh 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 1.99–2.60 Å. In the twelfth 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 1.95–2.29 Å. In the thirteenth Li1+ site, Li1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–1.98 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.26–2.49 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.07 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.08 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.91–2.01 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.90–2.06 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.02 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.03 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 corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 34–39°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. 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 corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–39°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–40°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–47°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.67+, and one P5+ ato

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2MgFe(CO3)4 by Materials Project

Ca2MgFe(CO3)4 is Calcite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent MgO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Ca–O bond distances ranging from 2.36–2.45 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Ca–O bond distances ranging from 2.38–2.41 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Mg–O bond distances ranging from 2.11–2.15 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CaO6 octahedra. The corner-sharing octahedra tilt angles range from 57–67°. There are a spread of Fe–O bond distances ranging from 2.12–2.25 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.29–1.31 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. All C–O bond lengths are 1.30 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe2+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe2+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe2+, and one C4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe2+, and one C4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one C4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Fe2+, and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U3O10 by Materials Project

U3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with four equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of U–O bond distances ranging from 1.82–2.34 Å. In the second U site, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with four equivalent UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of U–O bond distances ranging from 1.82–2.30 Å. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–45°. There are a spread of U–O bond distances ranging from 1.80–2.40 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three U atoms. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted linear geometry to two U atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three U atoms. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a trigonal planar geometry to three U atoms. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three U atoms.

36 MATERIALS SCIENCE↗