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At least 973 records · Page 54
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DOE OSTI2020

Materials Data on K3NaFeCl6 by Materials Project

K3NaFeCl6 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent Cl1- atoms. There are two shorter (3.13 Å) and four longer (3.24 Å) K–Cl bond lengths. Na1+ is bonded to six equivalent Cl1- atoms to form distorted NaCl6 octahedra that share faces with two equivalent FeCl6 octahedra. All Na–Cl bond lengths are 2.84 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share faces with two equivalent NaCl6 octahedra. All Fe–Cl bond lengths are 2.52 Å. Cl1- is bonded to three equivalent K1+, one Na1+, and one Fe2+ atom to form a mixture of distorted face and corner-sharing ClK3NaFe square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba2Na2O3 by Materials Project

Na2Ba2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.37 Å. Ba2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ba–O bond distances ranging from 2.62–2.77 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Na1+ and two equivalent Ba2+ atoms to form corner-sharing OBa2Na4 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+ and three equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Nb3S4)2 by Materials Project

Na(Nb3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Na–S bond lengths are 3.17 Å. Nb+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing NbS6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of Nb–S bond distances ranging from 2.48–2.68 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Nb+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SNb6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(V3S4)2 by Materials Project

Na(V3S4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent S2- atoms. All Na–S bond lengths are 3.03 Å. V+2.50+ is bonded to six S2- atoms to form a mixture of corner, edge, and face-sharing VS6 octahedra. The corner-sharing octahedra tilt angles range from 44–55°. There are a spread of V–S bond distances ranging from 2.33–2.58 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent V+2.50+ atoms. In the second S2- site, S2- is bonded to six equivalent V+2.50+ atoms to form distorted face-sharing SV6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Ti3Se4)2 by Materials Project

Na(Ti3Se4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Na–Se bond lengths are 3.31 Å. Ti+2.50+ is bonded to six Se2- atoms to form a mixture of edge, corner, and face-sharing TiSe6 octahedra. The corner-sharing octahedra tilt angles range from 42–53°. There are a spread of Ti–Se bond distances ranging from 2.56–2.67 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Ti+2.50+ atoms. In the second Se2- site, Se2- is bonded to six equivalent Ti+2.50+ atoms to form distorted face-sharing SeTi6 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2GeO4 by Materials Project

Cu2GeO4 is Spinel structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. Ge4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All Ge–O bond lengths are 1.79 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Cu2+ and one Ge4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2ZnMoO6 by Materials Project

La2MoZnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a distorted trigonal planar geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.90 Å. Mo4+ is bonded to six equivalent O2- atoms to form MoO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Mo–O bond lengths are 2.07 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent MoO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Zn–O bond lengths are 2.12 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Mo4+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2ZnSnO6 by Materials Project

La2ZnSnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a distorted trigonal planar geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.93 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent SnO6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Zn–O bond lengths are 2.13 Å. Sn4+ is bonded to six equivalent O2- atoms to form SnO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Sn–O bond lengths are 2.08 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one Zn2+, and one Sn4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2ZnWO6 by Materials Project

La2WZnO6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. La3+ is bonded in a distorted trigonal planar geometry to nine equivalent O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.89 Å. W4+ is bonded to six equivalent O2- atoms to form WO6 octahedra that share corners with six equivalent ZnO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All W–O bond lengths are 2.07 Å. Zn2+ is bonded to six equivalent O2- atoms to form ZnO6 octahedra that share corners with six equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 30°. All Zn–O bond lengths are 2.13 Å. O2- is bonded in a 5-coordinate geometry to three equivalent La3+, one W4+, and one Zn2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na(Nb3Se4)2 by Materials Project

Na(Nb3Se4)2 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent Se2- atoms. All Na–Se bond lengths are 3.28 Å. Nb+2.50+ is bonded to six Se2- atoms to form a mixture of distorted face, edge, and corner-sharing NbSe6 octahedra. The corner-sharing octahedra tilt angles range from 45–55°. There are a spread of Nb–Se bond distances ranging from 2.61–2.82 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to six equivalent Nb+2.50+ atoms to form distorted face-sharing SeNb6 pentagonal pyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one Na1+ and four equivalent Nb+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Sb2O7 by Materials Project

Ca2Sb2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ca2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.34 Å. Sb5+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.16 Å) and two longer (2.25 Å) Sb–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sb5+ atoms to form OSb4 tetrahedra that share corners with sixteen OSb4 tetrahedra and edges with six equivalent OCa2Sb2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Ca2+ and two equivalent Sb5+ atoms to form a mixture of edge and corner-sharing OCa2Sb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ThNi5 by Materials Project

ThNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Th is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.84 Å) and twelve longer (3.17 Å) Th–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to three equivalent Th and six equivalent Ni atoms to form distorted NiTh3Ni6 cuboctahedra that share corners with twenty-seven NiTh3Ni6 cuboctahedra, edges with twelve equivalent NiTh4Ni8 cuboctahedra, and faces with eleven NiTh3Ni6 cuboctahedra. All Ni–Ni bond lengths are 2.45 Å. In the second Ni site, Ni is bonded to four equivalent Th and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiTh4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.46 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on VCrC by Materials Project

VCrC is zeta iron carbide-derived structured and crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. V2+ is bonded in a distorted trigonal planar geometry to three C4- atoms. There are a spread of V–C bond distances ranging from 1.99–2.03 Å. Cr2+ is bonded in a distorted trigonal planar geometry to three C4- atoms. There is one shorter (1.96 Å) and two longer (1.97 Å) Cr–C bond length. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to two equivalent V2+ and four equivalent Cr2+ atoms to form CV2Cr4 octahedra that share corners with eight CV2Cr4 octahedra and edges with two equivalent CV4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. In the second C4- site, C4- is bonded to four equivalent V2+ and two equivalent Cr2+ atoms to form a mixture of edge and corner-sharing CV4Cr2 octahedra. The corner-sharing octahedral tilt angles are 51°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2Ba2O3 by Materials Project

Cs2Ba2O3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.96–3.25 Å. Ba2+ is bonded to four O2- atoms to form a mixture of corner and edge-sharing BaO4 tetrahedra. There are a spread of Ba–O bond distances ranging from 2.55–2.65 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Cs1+ and two equivalent Ba2+ atoms to form corner-sharing OCs4Ba2 octahedra. The corner-sharing octahedral tilt angles are 61°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Cs1+ and three equivalent Ba2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaCeMn2O6 by Materials Project

CeLaMn2O6 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Ce3+ is bonded in a distorted trigonal planar geometry to nine O2- atoms. There are three shorter (2.24 Å) and six longer (2.83 Å) Ce–O bond lengths. La3+ is bonded in a distorted trigonal planar geometry to nine O2- atoms. There are three shorter (2.36 Å) and six longer (2.85 Å) La–O bond lengths. Mn3+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–33°. There are three shorter (2.04 Å) and three longer (2.08 Å) Mn–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Ce3+, one La3+, and two equivalent Mn3+ atoms. In the second O2- site, O2- is bonded in a 5-coordinate geometry to one Ce3+, two equivalent La3+, and two equivalent Mn3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeCoPt2 by Materials Project

Pt2FeCo crystallizes in the trigonal R3m space group. The structure is three-dimensional. Fe2+ is bonded in a distorted hexagonal planar geometry to three equivalent Co2+ and three equivalent Pt2- atoms. All Fe–Co bond lengths are 2.37 Å. All Fe–Pt bond lengths are 2.64 Å. Co2+ is bonded in a distorted hexagonal planar geometry to three equivalent Fe2+ and three equivalent Pt2- atoms. All Co–Pt bond lengths are 2.66 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to three equivalent Fe2+ and three equivalent Pt2- atoms to form distorted PtFe3Pt3 cuboctahedra that share corners with six equivalent PtCo3Pt9 cuboctahedra and edges with twelve PtFe3Pt3 cuboctahedra. All Pt–Pt bond lengths are 2.94 Å. In the second Pt2- site, Pt2- is bonded to three equivalent Co2+ and nine Pt2- atoms to form distorted PtCo3Pt9 cuboctahedra that share corners with twelve PtFe3Pt3 cuboctahedra, edges with twelve PtFe3Pt3 cuboctahedra, and faces with six equivalent PtCo3Pt9 cuboctahedra. All Pt–Pt bond lengths are 2.68 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLaO2 by Materials Project

LiLaO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–1.98 Å. La3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing LaO6 octahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of La–O bond distances ranging from 2.35–2.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+ and three equivalent La3+ atoms to form a mixture of distorted edge and corner-sharing OLiLa3 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Li1+ and three equivalent La3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb(BMo)2 by Materials Project

Nb(MoB)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nb2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Nb–B bond lengths are 2.49 Å. Mo2+ is bonded in a distorted hexagonal planar geometry to six equivalent B3- atoms. There are four shorter (2.39 Å) and two longer (2.47 Å) Mo–B bond lengths. B3- is bonded in a 9-coordinate geometry to two equivalent Nb2+, six equivalent Mo2+, and one B3- atom. The B–B bond length is 1.89 Å.

36 MATERIALS SCIENCE↗