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DOE OSTI2020

Materials Data on Ca2YBiO5 by Materials Project

Ca2YBiO5 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 67–84°. There are a spread of Ca–O bond distances ranging from 2.30–2.40 Å. In the second Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 65–83°. There are a spread of Ca–O bond distances ranging from 2.29–2.41 Å. In the third Ca2+ site, Ca2+ is bonded to five O2- atoms to form CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 64–83°. There are a spread of Ca–O bond distances ranging from 2.31–2.39 Å. In the fourth Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 square pyramids that share corners with two BiO6 octahedra, corners with five CaO5 square pyramids, corners with four YO4 tetrahedra, and edges with two BiO6 octahedra. The corner-sharing octahedra tilt angles range from 68–85°. There are a spread of Ca–O bond distances ranging from 2.29–2.42 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two BiO6 octahedra, corners with eight CaO5 square pyramids, and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–67°. There are a spread of Y–O bond distances ranging from 2.18–2.31 Å. In the second Y3+ site, Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two BiO6 octahedra, corners with eight CaO5 square pyramids, and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Y–O bond distances ranging from 2.17–2.31 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, corners with four CaO5 square pyramids, corners with two YO4 tetrahedra, and edges with four CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Bi–O bond distances ranging from 2.21–2.57 Å. In the second Bi3+ site, Bi3+ is bonded to six O2- atoms to form distorted BiO6 octahedra that share corners with four equivalent BiO6 octahedra, corners with four CaO5 square pyramids, corners with two YO4 tetrahedra, and edges with four CaO5 square pyramids. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Bi–O bond distances ranging from 2.21–2.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form distorted OCa2Y2 tetrahedra that share corners with ten OCa2Y2 tetrahedra and corners with four OCa2Bi2 trigonal pyramids. In the second O2- site, O2- is bonded to two Ca2+ and two Y3+ atoms to form distorted OCa2Y2 tetrahedra that share corners with ten OCa2Y2 tetrahedra and corners with four OCa2Bi2 trigonal pyramids. In the third O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the fourth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the fifth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the sixth O2- site, O2- is bonded to two Ca2+, one Y3+, and one Bi3+ atom to form distorted OCa2YBi tetrahedra that share corners with eight OCa2Y2 tetrahedra, corners with six OCa2Bi2 trigonal pyramids, and an edgeedge with one OCa2Bi2 trigonal pyramid. In the seventh O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids. In the eighth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids. In the ninth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids. In the tenth O2- site, O2- is bonded to two Ca2+ and two Bi3+ atoms to form distorted OCa2Bi2 trigonal pyramids that share corners with eight OCa2Y2 tetrahedra, corners with four OCa2Bi2 trigonal pyramids, an edgeedge with one OCa2YBi tetrahedra, and edges with two equivalent OCa2Bi2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2YWO5 by Materials Project

Ca2YWO5 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.52 Å. In the second Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.47 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with two equivalent WO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–53°. There are a spread of Y–O bond distances ranging from 2.13–2.22 Å. W3+ is bonded to six O2- atoms to form WO6 octahedra that share corners with four equivalent WO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–33°. There are a spread of W–O bond distances ranging from 2.16–2.21 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Y3+ atoms to form OCa2Y2 tetrahedra that share corners with two equivalent OCa2Y2 tetrahedra and corners with eight OCa2YW trigonal pyramids. In the second O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one W3+ atom to form distorted OCa2YW trigonal pyramids that share corners with four equivalent OCa2Y2 tetrahedra and corners with four OCa2YW trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Y3+, and one W3+ atom to form distorted OCa2YW trigonal pyramids that share corners with four equivalent OCa2Y2 tetrahedra and corners with four OCa2YW trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent W3+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+ and two equivalent W3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y4Fe13Si2(SbO14)2 by Materials Project

Y4Fe13Si2(SbO14)2 is Aluminum carbonitride-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Y3+ is bonded to five O2- atoms to form distorted YO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two equivalent FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, corners with two equivalent YO5 trigonal bipyramids, corners with three equivalent FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and edges with two equivalent YO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 61–66°. There are a spread of Y–O bond distances ranging from 2.09–2.50 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one SiO4 tetrahedra, corners with three equivalent FeO4 tetrahedra, corners with three equivalent YO5 trigonal bipyramids, an edgeedge with one YO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Fe–O bond distances ranging from 2.04–2.24 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one FeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, a cornercorner with one YO5 trigonal bipyramid, and corners with three equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–70°. There are a spread of Fe–O bond distances ranging from 1.97–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent FeO5 trigonal bipyramids, corners with four equivalent YO5 trigonal bipyramids, edges with three FeO6 octahedra, and edges with three equivalent SbO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.14–2.45 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent SiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, edges with two equivalent SbO6 octahedra, and edges with four equivalent FeO6 octahedra. There are four shorter (2.27 Å) and two longer (2.28 Å) Fe–O bond lengths. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with two equivalent FeO5 trigonal bipyramids, edges with two equivalent SbO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.18–2.27 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three FeO6 octahedra, corners with four equivalent FeO4 tetrahedra, and corners with two equivalent FeO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 59–65°. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. Sb+1.50- is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent YO5 trigonal bipyramids, corners with two equivalent FeO5 trigonal bipyramids, and edges with six FeO6 octahedra. There are four shorter (2.04 Å) and two longer (2.11 Å) Sb–O bond lengths. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to one Y3+ and three Fe3+ atoms to form OYFe3 tetrahedra that share corners with five OY3Fe tetrahedra and edges with two OYFe3 tetrahedra. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Fe3+ atom to form a mixture of distorted corner and edge-sharing OY3Fe tetrahedra. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Fe3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded to one Y3+, two equivalent Fe3+, and one Sb+1.50- atom to form distorted OYFe2Sb tetrahedra that share corners with nine OYFe3 tetrahedra and edges with two equivalent OYFe2Sb tetrahedra. In the sixth O2- site, O2- is bonded to three Fe3+ and one Sb+1.50- atom to form distorted OFe3Sb tetrahedra that share corners with six OYFe3 tetrahedra and an edgeedge with one OFe3Sb tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe3+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Fe3+ and one Sb+1.50- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaMg3SiN4 by Materials Project

CaMg3SiN4 is Aluminum carbonitride-derived structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Ca–N bond distances ranging from 2.56–2.89 Å. There are three inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 trigonal pyramids that share corners with four equivalent SiN4 tetrahedra, corners with two equivalent MgN4 trigonal pyramids, and an edgeedge with one MgN4 trigonal pyramid. There are a spread of Mg–N bond distances ranging from 2.08–2.18 Å. In the second Mg2+ site, Mg2+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Mg–N bond distances ranging from 2.09–2.66 Å. In the third Mg2+ site, Mg2+ is bonded to four N3- atoms to form MgN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra, corners with two equivalent SiN4 tetrahedra, an edgeedge with one MgN4 tetrahedra, and an edgeedge with one SiN4 tetrahedra. There are a spread of Mg–N bond distances ranging from 1.99–2.21 Å. Si4+ is bonded to four N3- atoms to form SiN4 tetrahedra that share corners with two equivalent MgN4 tetrahedra, corners with four equivalent MgN4 trigonal pyramids, and an edgeedge with one MgN4 tetrahedra. There is one shorter (1.76 Å) and three longer (1.78 Å) Si–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to one Ca2+, three Mg2+, and one Si4+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three Mg2+, and one Si4+ atom. In the third N3- site, N3- is bonded in a 6-coordinate geometry to one Ca2+, four Mg2+, and one Si4+ atom. In the fourth N3- site, N3- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three Mg2+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2Ag2O5 by Materials Project

La2Ag2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.25–2.57 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with four equivalent AgO6 octahedra and corners with two equivalent AgO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of Ag–O bond distances ranging from 2.16–2.21 Å. In the second Ag2+ site, Ag2+ is bonded to four O2- atoms to form distorted AgO4 tetrahedra that share corners with two equivalent AgO6 octahedra and corners with two equivalent AgO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ag–O bond distances ranging from 2.25–2.53 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Ag2+ atoms. In the second O2- site, O2- is bonded to two equivalent La3+ and two Ag2+ atoms to form corner-sharing OLa2Ag2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ag2+ atoms to form distorted corner-sharing OLa2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Co2O5 by Materials Project

Mg2Co2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.26 Å. There are two inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There is two shorter (1.92 Å) and four longer (1.95 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to four O2- atoms to form CoO4 tetrahedra that share corners with two equivalent CoO6 octahedra and corners with two equivalent CoO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Co–O bond distances ranging from 1.84–1.98 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Co3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Co3+ atoms to form distorted corner-sharing OMg2Co2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Co3+ atoms to form distorted corner-sharing OMg2Co2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Ag2O5 by Materials Project

Eu2Ag2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Eu3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Eu–O bond distances ranging from 2.24–2.51 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with four equivalent AgO6 octahedra and corners with two equivalent AgO4 tetrahedra. The corner-sharing octahedral tilt angles are 31°. There are two shorter (2.13 Å) and four longer (2.16 Å) Ag–O bond lengths. In the second Ag2+ site, Ag2+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with two equivalent AgO6 octahedra and corners with two equivalent AgO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Ag–O bond distances ranging from 2.20–2.38 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Eu3+ and two equivalent Ag2+ atoms. In the second O2- site, O2- is bonded to two equivalent Eu3+ and two Ag2+ atoms to form distorted corner-sharing OEu2Ag2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Eu3+ and two equivalent Ag2+ atoms to form corner-sharing OEu2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Fe2O5 by Materials Project

Mg2Fe2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.02–2.40 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Fe–O bond distances ranging from 1.94–2.13 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent FeO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are a spread of Fe–O bond distances ranging from 1.89–2.00 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Fe3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Fe3+ atoms to form distorted corner-sharing OMg2Fe2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Fe3+ atoms to form corner-sharing OMg2Fe2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Cu2O5 by Materials Project

Mg2Cu2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.23 Å. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There are a spread of Cu–O bond distances ranging from 1.91–2.00 Å. In the second Cu3+ site, Cu3+ is bonded to four O2- atoms to form CuO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent CuO4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Cu–O bond distances ranging from 1.90–1.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Cu3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Cu3+ atoms to form distorted corner-sharing OMg2Cu2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Cu3+ atoms to form distorted corner-sharing OMg2Cu2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La7SmNi6(AgO10)2 by Materials Project

SmLa7Ni6(AgO10)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to five O2- atoms to form distorted SmO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, a cornercorner with one SmO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, an edgeedge with one NiO6 octahedra, and an edgeedge with one AgO6 octahedra. The corner-sharing octahedra tilt angles range from 81–89°. There are a spread of Sm–O bond distances ranging from 2.29–2.45 Å. In the second Sm3+ site, Sm3+ is bonded to five O2- atoms to form distorted SmO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, a cornercorner with one SmO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, and edges with two AgO6 octahedra. The corner-sharing octahedra tilt angles range from 80–92°. There are a spread of Sm–O bond distances ranging from 2.28–2.43 Å. In the third Sm3+ site, Sm3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.43 Å. In the fourth Sm3+ site, Sm3+ is bonded to five O2- atoms to form distorted SmO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, a cornercorner with one LaO5 trigonal bipyramid, corners with two SmO5 trigonal bipyramids, and edges with two AgO6 octahedra. The corner-sharing octahedra tilt angles range from 80–92°. There are a spread of Sm–O bond distances ranging from 2.28–2.47 Å. There are twenty-eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.48 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.98 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.99 Å. In the fourth La3+ site, La3+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.08 Å. In the fifth La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, a cornercorner with one SmO5 trigonal bipyramid, a cornercorner with one LaO5 trigonal bipyramid, and edges with two AgO6 octahedra. The corner-sharing octahedra tilt angles range from 82–95°. There are a spread of La–O bond distances ranging from 2.34–2.54 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.95 Å. In the seventh La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.11 Å. In the eighth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.47 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–3.01 Å. In the tenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.93 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.02 Å. In the thirteenth La3+ site, La3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.49 Å. In the fourteenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.52 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–3.04 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.94 Å. In the seventeenth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.50 Å. In the eighteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.02 Å. In the nineteenth La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, a cornercorner with one LaO5 trigonal bipyramid, corners with two SmO5 trigonal bipyramids, and edges with two AgO6 octahedra. The corner-sharing octahedra tilt angles range from 82–94°. There are a spread of La–O bond distances ranging from 2.34–2.53 Å. In the twentieth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.05 Å. In the twenty-first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.06 Å. In the twenty-second La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.34–2.49 Å. In the twenty-third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.04 Å. In the twenty-fourth La3+ site, La3+ is bonded to five O2- atoms to form distorted LaO5 trigonal bipyramids that share corners with two AgO6 octahedra, corners with four NiO4 tetrahedra, and edges with two AgO6 octahedra. The corner-sharing octahedra tilt angles range from 80–93°. There are a spread of La–O bond distances ranging from 2.37–2.48 Å. In the twenty-fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.89 Å. In the twenty-sixth La3+ site, La3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.55 Å. In the twenty-seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.03 Å. In the twenty-eighth La3+ site, La3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.53 Å. There are twenty-four inequivalent Ni+2.33+ sites. In the first Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–17°. There are a spread of Ni–O bond distances ranging from 2.02–2.26 Å. In the second Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Ni–O bond distances ranging from 2.02–2.18 Å. In the third Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–17°. There are a spread of Ni–O bond distances ranging from 2.03–2.24 Å. In the fourth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four AgO6 octahedra, corners with two NiO4 tetrahedra, and an edgeedge with one SmO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 25–30°. There are a spread of Ni–O bond distances ranging from 2.00–2.32 Å. In the fifth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 13–24°. There are a spread of Ni–O bond distances ranging from 2.00–2.18 Å. In the sixth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–24°. There are a spread of Ni–O bond distances ranging from 1.99–2.19 Å. In the seventh Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Ni–O bond distances ranging from 1.99–2.17 Å. In the eighth Ni+2.33+ site, Ni+2.33+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with three NiO6 octahedra, and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–19°. There are a spread of Ni–O bond distances ranging from 1.99–2.19 Å. In the ninth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, corners with two NiO4 tetrahedra, and corners with two SmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 38–60°. There are a spread of Ni–O bond distances ranging from 1.91–2.07 Å. In the tenth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two NiO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of Ni–O bond distances ranging from 1.96–2.03 Å. In the eleventh Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, corners with two NiO4 tetrahedra, a cornercorner with one LaO5 trigonal bipyramid, and corners with two SmO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ni–O bond distances ranging from 1.94–2.07 Å. In the twelfth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, corners with two NiO4 tetrahedra, and a cornercorner with one LaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 37–57°. There are a spread of Ni–O bond distances ranging from 1.94–2.06 Å. In the thirteenth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share a cornercorner with one NiO6 octahedra, a cornercorner with one AgO6 octahedra, corners with two NiO4 tetrahedra, a cornercorner with one SmO5 trigonal bipyramid, and a cornercorner with one LaO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Ni–O bond distances ranging from 1.95–2.06 Å. In the fourteenth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedra that share corners with two AgO6 octahedra and corners with two NiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–58°. There are a spread of Ni–O bond distances ranging from 1.93–2.10 Å. In the fifteenth Ni+2.33+ site, Ni+2.33+ is bonded to four O2- atoms to form NiO4 tetrahedr

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2V2O5 by Materials Project

Sm2V2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.50 Å. There are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent VO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are four shorter (2.06 Å) and two longer (2.19 Å) V–O bond lengths. In the second V2+ site, V2+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with two equivalent VO6 octahedra and corners with two equivalent VO4 tetrahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of V–O bond distances ranging from 2.05–2.18 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent V2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two V2+ atoms. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent V2+ atoms to form corner-sharing OSm2V2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Mn2O5 by Materials Project

Sm2Mn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.47 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mn–O bond distances ranging from 2.09–2.34 Å. In the second Mn2+ site, Mn2+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Mn–O bond distances ranging from 2.03–2.16 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sm3+ and two equivalent Mn2+ atoms. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two Mn2+ atoms to form distorted corner-sharing OSm2Mn2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Mn2+ atoms to form distorted corner-sharing OSm2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sm2Ag2O5 by Materials Project

Sm2Ag2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Sm3+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Sm–O bond distances ranging from 2.20–2.44 Å. There are two inequivalent Ag2+ sites. In the first Ag2+ site, Ag2+ is bonded to six O2- atoms to form AgO6 octahedra that share corners with four equivalent AgO6 octahedra and corners with two equivalent AgO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ag–O bond distances ranging from 2.17–2.24 Å. In the second Ag2+ site, Ag2+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with two equivalent AgO6 octahedra and corners with two equivalent AgO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ag–O bond distances ranging from 2.26–2.46 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ag2+ atoms to form a mixture of distorted corner and edge-sharing OSm2Ag2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two Ag2+ atoms to form a mixture of distorted corner and edge-sharing OSm2Ag2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Ag2+ atoms to form distorted corner-sharing OSm2Ag2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg2Mn2O5 by Materials Project

Mg2Mn2O5 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. Mg2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Mg–O bond distances ranging from 1.97–2.30 Å. There are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the second Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two equivalent MnO6 octahedra and corners with two equivalent MnO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 2.07–2.09 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Mg2+ and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded to two equivalent Mg2+ and two Mn3+ atoms to form distorted corner-sharing OMg2Mn2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Mg2+ and two equivalent Mn3+ atoms to form corner-sharing OMg2Mn2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3AgO5 by Materials Project

Y3AgO5 is Aluminum carbonitride-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.44 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.53 Å. In the third Y3+ site, Y3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Y–O bond distances ranging from 2.18–2.55 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.29 Å) and three longer (2.33 Å) Ag–O bond lengths. In the second Ag1+ site, Ag1+ is bonded in a tetrahedral geometry to four O2- atoms. There are one shorter (2.14 Å) and three longer (2.22 Å) Ag–O bond lengths. In the third Ag1+ site, Ag1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are one shorter (2.27 Å) and three longer (2.31 Å) Ag–O bond lengths. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Ag1+ atom to form OY3Ag trigonal pyramids that share corners with three equivalent OY6 octahedra and corners with twelve OY3Ag tetrahedra. The corner-sharing octahedral tilt angles are 48°. In the second O2- site, O2- is bonded to three equivalent Y3+ and one Ag1+ atom to form distorted OY3Ag tetrahedra that share corners with twelve OY3Ag tetrahedra and a faceface with one OY6 octahedra. In the third O2- site, O2- is bonded to three equivalent Y3+ and one Ag1+ atom to form corner-sharing OY3Ag trigonal pyramids. In the fourth O2- site, O2- is bonded to six Y3+ atoms to form a mixture of distorted face and corner-sharing OY6 octahedra. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three equivalent Y3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Y3+ atoms. In the seventh O2- site, O2- is bonded to three Y3+ and one Ag1+ atom to form distorted OY3Ag tetrahedra that share corners with two equivalent OY6 octahedra, corners with ten OY3Ag tetrahedra, and corners with two OY3Ag trigonal pyramids. The corner-sharing octahedral tilt angles are 55°. In the eighth O2- site, O2- is bonded to three Y3+ and one Ag1+ atom to form OY3Ag tetrahedra that share a cornercorner with one OY6 octahedra, corners with nine OY3Ag tetrahedra, and corners with three OY3Ag trigonal pyramids. The corner-sharing octahedral tilt angles are 43°. In the ninth O2- site, O2- is bonded to three Y3+ and one Ag1+ atom to form distorted OY3Ag tetrahedra that share corners with nine OY3Ag tetrahedra, corners with three OY3Ag trigonal pyramids, and a faceface with one OY6 octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuZn4FeO7 by Materials Project

LuFeZn4O7 is Aluminum carbonitride-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent LuO6 octahedra. All Lu–O bond lengths are 2.22 Å. Fe3+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with six equivalent ZnO4 tetrahedra and corners with six equivalent FeO5 trigonal bipyramids. There is three shorter (1.94 Å) and two longer (2.04 Å) Fe–O bond length. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with three equivalent LuO6 octahedra and corners with nine ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 61°. There are one shorter (1.98 Å) and three longer (2.03 Å) Zn–O bond lengths. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form distorted ZnO4 tetrahedra that share corners with nine ZnO4 tetrahedra and corners with three equivalent FeO5 trigonal bipyramids. There are one shorter (2.00 Å) and three longer (2.03 Å) Zn–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Zn2+ atoms to form corner-sharing OZn4 tetrahedra. In the second O2- site, O2- is bonded to one Fe3+ and three equivalent Zn2+ atoms to form corner-sharing OZn3Fe tetrahedra. In the third O2- site, O2- is bonded to three equivalent Lu3+ and one Zn2+ atom to form distorted OLu3Zn tetrahedra that share corners with twelve OZn4 tetrahedra and edges with three equivalent OLu3Zn tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al9SiC7N by Materials Project

Al9SiC7N is Aluminum carbonitride-derived structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. there are nine inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to one C4- and three equivalent N3- atoms to form AlCN3 tetrahedra that share corners with nine AlCN3 tetrahedra and corners with four AlC4 trigonal pyramids. The Al–C bond length is 1.93 Å. All Al–N bond lengths are 2.04 Å. In the second Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are three shorter (1.96 Å) and one longer (2.15 Å) Al–C bond lengths. In the third Al3+ site, Al3+ is bonded to four C4- atoms to form distorted AlC4 trigonal pyramids that share corners with four AlCN3 tetrahedra, corners with six equivalent AlC4 trigonal pyramids, and edges with three equivalent AlC4 trigonal pyramids. There are three shorter (1.95 Å) and one longer (2.20 Å) Al–C bond lengths. In the fourth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of distorted corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.94 Å) and one longer (2.26 Å) Al–C bond lengths. In the fifth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of distorted corner and edge-sharing AlC4 trigonal pyramids. There are three shorter (1.95 Å) and one longer (2.20 Å) Al–C bond lengths. In the sixth Al3+ site, Al3+ is bonded to four C4- atoms to form AlC4 tetrahedra that share corners with three equivalent SiC4 tetrahedra, corners with seven AlC4 tetrahedra, and corners with three equivalent AlC4 trigonal pyramids. There are one shorter (2.00 Å) and three longer (2.03 Å) Al–C bond lengths. In the seventh Al3+ site, Al3+ is bonded to three equivalent C4- and one N3- atom to form distorted AlC3N tetrahedra that share corners with three equivalent SiC4 tetrahedra, corners with nine AlCN3 tetrahedra, and edges with three equivalent SiC4 tetrahedra. All Al–C bond lengths are 2.16 Å. The Al–N bond length is 1.83 Å. In the eighth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are one shorter (1.93 Å) and three longer (2.17 Å) Al–C bond lengths. In the ninth Al3+ site, Al3+ is bonded to four C4- atoms to form a mixture of corner and edge-sharing AlC4 tetrahedra. There are one shorter (1.94 Å) and three longer (2.17 Å) Al–C bond lengths. Si4+ is bonded to four C4- atoms to form distorted SiC4 tetrahedra that share corners with six AlC4 tetrahedra, corners with six equivalent SiC4 tetrahedra, and edges with three equivalent AlC3N tetrahedra. There is one shorter (1.73 Å) and three longer (2.17 Å) Si–C bond length. There are seven inequivalent C4- sites. In the first C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent NAl4 tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. In the second C4- site, C4- is bonded to five Al3+ atoms to form CAl5 trigonal bipyramids that share corners with three equivalent CAl3Si tetrahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. In the third C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the fourth C4- site, C4- is bonded to three equivalent Al3+ and one Si4+ atom to form CAl3Si tetrahedra that share corners with three equivalent CAl3Si3 octahedra, corners with six equivalent CAl3Si tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. In the fifth C4- site, C4- is bonded to three equivalent Al3+ and three equivalent Si4+ atoms to form distorted CAl3Si3 octahedra that share corners with three equivalent CAl3Si tetrahedra, corners with three equivalent NAl4 tetrahedra, and edges with six equivalent CAl3Si3 octahedra. In the sixth C4- site, C4- is bonded to six Al3+ atoms to form CAl6 octahedra that share corners with six CAl5 trigonal bipyramids and edges with six equivalent CAl6 octahedra. In the seventh C4- site, C4- is bonded to five Al3+ atoms to form distorted CAl5 trigonal bipyramids that share corners with three equivalent CAl6 octahedra, corners with six equivalent CAl5 trigonal bipyramids, and edges with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. N3- is bonded to four Al3+ atoms to form NAl4 tetrahedra that share corners with three equivalent CAl3Si3 octahedra, corners with six equivalent NAl4 tetrahedra, and corners with three equivalent CAl5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuGaCoO4 by Materials Project

LuCoGaO4 is Aluminum carbonitride-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Lu3+ is bonded to six O2- atoms to form distorted LuO6 octahedra that share corners with three equivalent CoO5 trigonal bipyramids, corners with three equivalent GaO5 trigonal bipyramids, and edges with six equivalent LuO6 octahedra. There are three shorter (2.22 Å) and three longer (2.24 Å) Lu–O bond lengths. Co2+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent CoO5 trigonal bipyramids, and edges with three equivalent GaO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of Co–O bond distances ranging from 2.00–2.38 Å. Ga3+ is bonded to five O2- atoms to form GaO5 trigonal bipyramids that share corners with three equivalent LuO6 octahedra, corners with six equivalent GaO5 trigonal bipyramids, and edges with three equivalent CoO5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 62°. There are a spread of Ga–O bond distances ranging from 1.93–1.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Lu3+ and one Co2+ atom to form OLu3Co tetrahedra that share corners with twelve OLu3Co tetrahedra, a cornercorner with one OGa3Co trigonal pyramid, and edges with three equivalent OLu3Ga tetrahedra. In the second O2- site, O2- is bonded to three equivalent Lu3+ and one Ga3+ atom to form distorted OLu3Ga tetrahedra that share corners with ten OLu3Co tetrahedra, corners with three equivalent OGa3Co trigonal pyramids, and edges with three equivalent OLu3Co tetrahedra. In the third O2- site, O2- is bonded to one Co2+ and three equivalent Ga3+ atoms to form OGa3Co trigonal pyramids that share corners with four OLu3Co tetrahedra, corners with six equivalent OGa3Co trigonal pyramids, and edges with three equivalent OGaCo3 tetrahedra. In the fourth O2- site, O2- is bonded to three equivalent Co2+ and one Ga3+ atom to form OGaCo3 tetrahedra that share corners with ten OLu3Co tetrahedra and edges with three equivalent OGa3Co trigonal pyramids.

36 MATERIALS SCIENCE↗