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At least 649 records · Page 36
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DOE OSTI2020

Materials Data on Lu2FeS4 by Materials Project

FeLu2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Lu3+ is bonded to six equivalent S2- atoms to form LuS6 octahedra that share corners with six equivalent FeS4 tetrahedra and edges with six equivalent LuS6 octahedra. All Lu–S bond lengths are 2.68 Å. Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with twelve equivalent LuS6 octahedra. The corner-sharing octahedral tilt angles are 55°. All Fe–S bond lengths are 2.37 Å. S2- is bonded in a rectangular see-saw-like geometry to three equivalent Lu3+ and one Fe2+ atom.

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Materials Data on Mg(ScS2)2 by Materials Project

Mg(ScS2)2 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent S2- atoms to form MgS4 tetrahedra that share corners with twelve equivalent ScS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–S bond lengths are 2.46 Å. Sc3+ is bonded to six equivalent S2- atoms to form ScS6 octahedra that share corners with six equivalent MgS4 tetrahedra and edges with six equivalent ScS6 octahedra. All Sc–S bond lengths are 2.59 Å. S2- is bonded to one Mg2+ and three equivalent Sc3+ atoms to form a mixture of distorted corner and edge-sharing SMgSc3 trigonal pyramids.

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Materials Data on Na5InO4 by Materials Project

Na5InO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent InO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one InO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.32–2.41 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with four NaO4 tetrahedra, corners with four equivalent InO4 tetrahedra, corners with four NaO4 trigonal pyramids, edges with two NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of Na–O bond distances ranging from 2.35–2.41 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent InO4 tetrahedra, corners with four NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one InO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.30–2.43 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent InO4 tetrahedra, corners with four NaO4 tetrahedra, corners with six NaO4 trigonal pyramids, an edgeedge with one InO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent InO4 tetrahedra, corners with eight NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one InO4 tetrahedra, edges with two NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.32–2.54 Å. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with eight NaO4 tetrahedra, corners with four NaO4 trigonal pyramids, edges with two NaO4 tetrahedra, and edges with two NaO4 trigonal pyramids. There are a spread of In–O bond distances ranging from 2.10–2.13 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Na1+ and one In3+ atom to form a mixture of edge and corner-sharing ONa5In octahedra. The corner-sharing octahedra tilt angles range from 56–62°. In the second O2- site, O2- is bonded to five Na1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing ONa5In pentagonal pyramids. The corner-sharing octahedra tilt angles range from 51–60°. In the third O2- site, O2- is bonded to five Na1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing ONa5In octahedra. The corner-sharing octahedra tilt angles range from 56–62°. In the fourth O2- site, O2- is bonded to five Na1+ and one In3+ atom to form a mixture of distorted edge and corner-sharing ONa5In pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–59°.

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Materials Data on Tm2CdSe4 by Materials Project

Tm2CdSe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tm3+ is bonded to six equivalent Se2- atoms to form TmSe6 octahedra that share corners with six equivalent CdSe4 tetrahedra and edges with six equivalent TmSe6 octahedra. All Tm–Se bond lengths are 2.84 Å. Cd2+ is bonded to four equivalent Se2- atoms to form CdSe4 tetrahedra that share corners with twelve equivalent TmSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–Se bond lengths are 2.69 Å. Se2- is bonded to three equivalent Tm3+ and one Cd2+ atom to form a mixture of distorted edge and corner-sharing SeTm3Cd trigonal pyramids.

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Materials Data on Sc2MnSe4 by Materials Project

Sc2MnSe4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sc3+ is bonded to six equivalent Se2- atoms to form ScSe6 octahedra that share corners with six equivalent MnSe4 tetrahedra and edges with six equivalent ScSe6 octahedra. All Sc–Se bond lengths are 2.72 Å. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with twelve equivalent ScSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mn–Se bond lengths are 2.53 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sc3+ and one Mn2+ atom.

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Materials Data on Cu(IrS2)2 by Materials Project

CuIr2S4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ir+3.50+ is bonded to six equivalent S2- atoms to form IrS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent IrS6 octahedra. All Ir–S bond lengths are 2.38 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent IrS6 octahedra. The corner-sharing octahedra tilt angles range from 57–59°. All Cu–S bond lengths are 2.33 Å. S2- is bonded to three equivalent Ir+3.50+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuIr3 trigonal pyramids.

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Materials Data on LiTmSiO4 by Materials Project

LiTmSiO4 is Spinel-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four equivalent TmO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TmO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–O bond distances ranging from 2.19–2.27 Å. Tm3+ is bonded to six O2- atoms to form TmO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent TmO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Tm–O bond distances ranging from 2.20–2.30 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent TmO6 octahedra, an edgeedge with one TmO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 54–59°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Tm3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Tm3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to two equivalent Li1+, one Tm3+, and one Si4+ atom.

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Materials Data on Lu2Cu2O5 by Materials Project

Lu2Cu2O5 is Spinel-like structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are one shorter (2.18 Å) and five longer (2.24 Å) Lu–O bond lengths. In the second Lu3+ site, Lu3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LuO6 octahedra. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of Lu–O bond distances ranging from 2.18–2.25 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. In the second Cu2+ site, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.94–2.01 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Lu3+ and one Cu2+ atom to form distorted OLu3Cu tetrahedra that share corners with six OLu3Cu tetrahedra, corners with six OLu2Cu2 trigonal pyramids, and an edgeedge with one OLu2Cu2 trigonal pyramid. In the second O2- site, O2- is bonded to three Lu3+ and one Cu2+ atom to form distorted OLu3Cu tetrahedra that share corners with six OLu3Cu tetrahedra, corners with six OLu2Cu2 trigonal pyramids, and an edgeedge with one OLu2Cu2 trigonal pyramid. In the third O2- site, O2- is bonded to two equivalent Lu3+ and two Cu2+ atoms to form distorted OLu2Cu2 trigonal pyramids that share corners with six OLu3Cu tetrahedra, corners with two equivalent OLu2Cu2 trigonal pyramids, an edgeedge with one OLu3Cu tetrahedra, and an edgeedge with one OLu2Cu2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Lu3+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded to two equivalent Lu3+ and two Cu2+ atoms to form OLu2Cu2 trigonal pyramids that share corners with six OLu3Cu tetrahedra, corners with two equivalent OLu2Cu2 trigonal pyramids, an edgeedge with one OLu3Cu tetrahedra, and an edgeedge with one OLu2Cu2 trigonal pyramid.

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Materials Data on Cu(RhS2)2 by Materials Project

CuRh2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rh+3.50+ is bonded to six equivalent S2- atoms to form RhS6 octahedra that share corners with six equivalent CuS4 tetrahedra and edges with six equivalent RhS6 octahedra. All Rh–S bond lengths are 2.38 Å. Cu1+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with twelve equivalent RhS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–S bond lengths are 2.30 Å. S2- is bonded to three equivalent Rh+3.50+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SCuRh3 trigonal pyramids.

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Materials Data on Cu(RhSe2)2 by Materials Project

CuRh2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Rh+3.50+ is bonded to six equivalent Se2- atoms to form RhSe6 octahedra that share corners with six equivalent CuSe4 tetrahedra and edges with six equivalent RhSe6 octahedra. All Rh–Se bond lengths are 2.51 Å. Cu1+ is bonded to four equivalent Se2- atoms to form CuSe4 tetrahedra that share corners with twelve equivalent RhSe6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Cu–Se bond lengths are 2.42 Å. Se2- is bonded to three equivalent Rh+3.50+ and one Cu1+ atom to form a mixture of distorted edge and corner-sharing SeCuRh3 trigonal pyramids.

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Materials Data on As2Ir by Materials Project

IrAs2 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ir5+ is bonded to six As+2.50- atoms to form IrAs6 octahedra that share corners with eight equivalent IrAs6 octahedra, corners with six AsAsIr3 tetrahedra, and edges with two equivalent IrAs6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Ir–As bond distances ranging from 2.45–2.54 Å. There are two inequivalent As+2.50- sites. In the first As+2.50- site, As+2.50- is bonded to three equivalent Ir5+ and one As+2.50- atom to form AsAsIr3 tetrahedra that share corners with three equivalent IrAs6 octahedra, corners with thirteen AsAsIr3 tetrahedra, and an edgeedge with one AsAsIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 68–72°. The As–As bond length is 2.50 Å. In the second As+2.50- site, As+2.50- is bonded to three equivalent Ir5+ and one As+2.50- atom to form AsAsIr3 tetrahedra that share corners with three equivalent IrAs6 octahedra, corners with thirteen AsAsIr3 tetrahedra, and an edgeedge with one AsAsIr3 tetrahedra. The corner-sharing octahedra tilt angles range from 73–79°.

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Materials Data on Tm2MgSe4 by Materials Project

MgTm2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent TmSe6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Mg–Se bond lengths are 2.62 Å. Tm3+ is bonded to six equivalent Se2- atoms to form TmSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent TmSe6 octahedra. All Tm–Se bond lengths are 2.83 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Tm3+ atoms.

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Materials Data on Y2MgSe4 by Materials Project

MgY2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Se2- atoms to form MgSe4 tetrahedra that share corners with twelve equivalent YSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Mg–Se bond lengths are 2.62 Å. Y3+ is bonded to six equivalent Se2- atoms to form YSe6 octahedra that share corners with six equivalent MgSe4 tetrahedra and edges with six equivalent YSe6 octahedra. All Y–Se bond lengths are 2.87 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Mg2+ and three equivalent Y3+ atoms.

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Materials Data on P2Rh by Materials Project

RhP2 is Spinel-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rh4+ is bonded to six P2- atoms to form RhP6 octahedra that share corners with eight equivalent RhP6 octahedra, corners with six PPRh3 tetrahedra, and edges with two equivalent RhP6 octahedra. The corner-sharing octahedra tilt angles range from 56–61°. There are a spread of Rh–P bond distances ranging from 2.34–2.43 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded to three equivalent Rh4+ and one P2- atom to form PPRh3 tetrahedra that share corners with three equivalent RhP6 octahedra, corners with thirteen PPRh3 tetrahedra, and an edgeedge with one PPRh3 tetrahedra. The corner-sharing octahedra tilt angles range from 68–70°. The P–P bond length is 2.23 Å. In the second P2- site, P2- is bonded to three equivalent Rh4+ and one P2- atom to form PPRh3 tetrahedra that share corners with three equivalent RhP6 octahedra, corners with thirteen PPRh3 tetrahedra, and an edgeedge with one PPRh3 tetrahedra. The corner-sharing octahedra tilt angles range from 72–77°.

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Materials Data on Li5AlO4 by Materials Project

Li5AlO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four equivalent AlO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.19 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.96–2.06 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent AlO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Al–O bond distances ranging from 1.78–1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi5Al octahedra. The corner-sharing octahedra tilt angles range from 53–61°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Al3+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Al3+ atom to form a mixture of distorted edge and corner-sharing OLi5Al octahedra. The corner-sharing octahedra tilt angles range from 53–61°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Al3+ atom.

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Materials Data on Cr2HgS4 by Materials Project

HgCr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent HgS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.42 Å. Hg2+ is bonded to four equivalent S2- atoms to form HgS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 61°. All Hg–S bond lengths are 2.55 Å. S2- is bonded to three equivalent Cr3+ and one Hg2+ atom to form a mixture of distorted corner and edge-sharing SCr3Hg tetrahedra.

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Materials Data on Mn(CrS2)2 by Materials Project

MnCr2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr3+ is bonded to six equivalent S2- atoms to form CrS6 octahedra that share corners with six equivalent MnS4 tetrahedra and edges with six equivalent CrS6 octahedra. All Cr–S bond lengths are 2.43 Å. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with twelve equivalent CrS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Mn–S bond lengths are 2.38 Å. S2- is bonded to three equivalent Cr3+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SMnCr3 trigonal pyramids.

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Materials Data on Dy2CdS4 by Materials Project

Dy2CdS4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Dy3+ is bonded to six equivalent S2- atoms to form DyS6 octahedra that share corners with six equivalent CdS4 tetrahedra and edges with six equivalent DyS6 octahedra. All Dy–S bond lengths are 2.74 Å. Cd2+ is bonded to four equivalent S2- atoms to form CdS4 tetrahedra that share corners with twelve equivalent DyS6 octahedra. The corner-sharing octahedral tilt angles are 57°. All Cd–S bond lengths are 2.59 Å. S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Dy3+ and one Cd2+ atom.

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