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At least 1,369 records · Page 76
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DOE OSTI2020

Materials Data on SrYb2O4 by Materials Project

SrYb2O4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.76 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Yb–O bond distances ranging from 2.24–2.38 Å. In the second Yb3+ site, Yb3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing YbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–70°. There are a spread of Yb–O bond distances ranging from 2.26–2.37 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Yb3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Yb3 trigonal bipyramids. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three Yb3+ atoms to form a mixture of distorted edge and corner-sharing OSr2Yb3 trigonal bipyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Yb3+ atoms to form a mixture of edge and corner-sharing OSr2Yb3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Yb3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In2Co by Materials Project

CoIn2 is Khatyrkite-like structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Co is bonded in a 10-coordinate geometry to two equivalent Co and eight In atoms. Both Co–Co bond lengths are 2.72 Å. There are a spread of Co–In bond distances ranging from 2.69–2.78 Å. There are two inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to four equivalent Co atoms. In the second In site, In is bonded in a 4-coordinate geometry to four equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NpSnIr by Materials Project

NpIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Np is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (3.01 Å) and one longer (3.06 Å) Np–Ir bond lengths. There are two shorter (3.18 Å) and four longer (3.35 Å) Np–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Np and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.81 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Np and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.76 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Np and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HfGaPd by Materials Project

HfPdGa crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Hf is bonded in a 11-coordinate geometry to five Pd and six equivalent Ga atoms. There are a spread of Hf–Pd bond distances ranging from 2.78–2.87 Å. There are a spread of Hf–Ga bond distances ranging from 2.97–3.14 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Ga atoms. All Pd–Ga bond lengths are 2.67 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Hf and six equivalent Ga atoms. All Pd–Ga bond lengths are 2.60 Å. Ga is bonded in a 10-coordinate geometry to six equivalent Hf and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrSnPt by Materials Project

PrPtSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Pt and six equivalent Sn atoms. There are four shorter (3.12 Å) and one longer (3.15 Å) Pr–Pt bond lengths. There are two shorter (3.32 Å) and four longer (3.46 Å) Pr–Sn bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent Sn atoms. All Pt–Sn bond lengths are 2.92 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Sn atoms. All Pt–Sn bond lengths are 2.85 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Pr and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaInPt by Materials Project

LaPtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. There are four shorter (3.14 Å) and one longer (3.22 Å) La–Pt bond lengths. There are two shorter (3.37 Å) and four longer (3.50 Å) La–In bond lengths. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 9-coordinate geometry to three equivalent La and six equivalent In atoms. All Pt–In bond lengths are 2.84 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent La and three equivalent In atoms. All Pt–In bond lengths are 2.99 Å. In is bonded in a 12-coordinate geometry to six equivalent La and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrIn4Ni by Materials Project

SrNiIn4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 5-coordinate geometry to two equivalent Ni and thirteen In atoms. Both Sr–Ni bond lengths are 3.48 Å. There are a spread of Sr–In bond distances ranging from 3.39–3.80 Å. Ni is bonded in a 9-coordinate geometry to two equivalent Sr and seven In atoms. There are a spread of Ni–In bond distances ranging from 2.59–2.79 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 12-coordinate geometry to three equivalent Sr, three equivalent Ni, and one In atom. The In–In bond length is 3.29 Å. In the second In site, In is bonded in a 2-coordinate geometry to three equivalent Sr, one Ni, and four equivalent In atoms. All In–In bond lengths are 3.22 Å. In the third In site, In is bonded in a 10-coordinate geometry to four equivalent Sr and six In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(Fe2Ge)2 by Materials Project

ErFe4Ge2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Er is bonded in a 6-coordinate geometry to twelve Fe and six equivalent Ge atoms. There are a spread of Er–Fe bond distances ranging from 3.02–3.39 Å. There are two shorter (2.93 Å) and four longer (2.97 Å) Er–Ge bond lengths. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 3-coordinate geometry to three equivalent Er, four Fe, and three equivalent Ge atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.61 Å. All Fe–Ge bond lengths are 2.41 Å. In the second Fe site, Fe is bonded in a 1-coordinate geometry to three equivalent Er, four Fe, and four equivalent Ge atoms. The Fe–Fe bond length is 2.66 Å. There are a spread of Fe–Ge bond distances ranging from 2.46–2.66 Å. Ge is bonded in a 10-coordinate geometry to three equivalent Er and seven Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga3Co by Materials Project

CoGa3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Co is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.37–2.49 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a distorted linear geometry to two equivalent Co atoms. In the second Ga site, Ga is bonded in a 8-coordinate geometry to three equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2(Zn2Ge)3 by Materials Project

La2(Zn2Ge)3 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to nine Zn and six equivalent Ge atoms. There are three shorter (3.29 Å) and six longer (3.46 Å) La–Zn bond lengths. All La–Ge bond lengths are 3.19 Å. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded in a 3-coordinate geometry to four equivalent La and three equivalent Ge atoms. There are one shorter (2.57 Å) and two longer (2.66 Å) Zn–Ge bond lengths. In the second Zn site, Zn is bonded in a 2-coordinate geometry to two equivalent La and two equivalent Ge atoms. Both Zn–Ge bond lengths are 2.55 Å. Ge is bonded in a 9-coordinate geometry to four equivalent La and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PbSeO3 by Materials Project

PbSeO3 is Potassium chlorate structured and crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.54–3.13 Å. Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Pb2+ and one Se4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent Pb2+ and one Se4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuPSe3 by Materials Project

EuPSe3 is Zircon-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.14–3.36 Å. P4+ is bonded in a trigonal non-coplanar geometry to three Se2- atoms. There are one shorter (2.21 Å) and two longer (2.22 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to two equivalent Eu2+ and one P4+ atom. In the second Se2- site, Se2- is bonded in a 1-coordinate geometry to three equivalent Eu2+ and one P4+ atom. In the third Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent Eu2+ and one P4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Gd2Ti3O10 by Materials Project

Na2Gd2Ti3O10 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five equivalent O2- atoms. There are one shorter (2.30 Å) and four longer (2.71 Å) Na–O bond lengths. Gd3+ is bonded to twelve O2- atoms to form distorted GdO12 cuboctahedra that share corners with eight equivalent GdO12 cuboctahedra, faces with five equivalent GdO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Gd–O bond distances ranging from 2.48–2.89 Å. There are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.24 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with four equivalent TiO6 octahedra and faces with eight equivalent GdO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.92 Å) and two longer (1.93 Å) Ti–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent Ti4+ atoms. In the second O2- site, O2- is bonded to five equivalent Na1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing ONa5Ti octahedra. The corner-sharing octahedral tilt angles are 5°. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Gd3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Gd3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmInRh by Materials Project

SmRhIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Rh and six equivalent In atoms. There are four shorter (3.05 Å) and one longer (3.11 Å) Sm–Rh bond lengths. There are two shorter (3.26 Å) and four longer (3.38 Å) Sm–In bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent In atoms. All Rh–In bond lengths are 2.88 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent In atoms. All Rh–In bond lengths are 2.78 Å. In is bonded in a 4-coordinate geometry to six equivalent Sm and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlTe by Materials Project

TlTe crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Tl1+ is bonded in a 7-coordinate geometry to three equivalent Tl1+ and seven Te1- atoms. There are one shorter (3.58 Å) and two longer (3.79 Å) Tl–Tl bond lengths. There are a spread of Tl–Te bond distances ranging from 3.49–3.72 Å. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 10-coordinate geometry to eight equivalent Tl1+ and two equivalent Te1- atoms. Both Te–Te bond lengths are 3.16 Å. In the second Te1- site, Te1- is bonded to four equivalent Tl1+ and four Te1- atoms to form corner-sharing TeTl4Te4 hexagonal bipyramids. There are two shorter (3.02 Å) and two longer (3.16 Å) Te–Te bond lengths. In the third Te1- site, Te1- is bonded in a 9-coordinate geometry to eight equivalent Tl1+ and one Te1- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbInRh by Materials Project

TbRhIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Rh and six equivalent In atoms. There are four shorter (3.03 Å) and one longer (3.07 Å) Tb–Rh bond lengths. There are two shorter (3.22 Å) and four longer (3.34 Å) Tb–In bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent In atoms. All Rh–In bond lengths are 2.85 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent In atoms. All Rh–In bond lengths are 2.77 Å. In is bonded in a 10-coordinate geometry to six equivalent Tb and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrSnIr by Materials Project

IrZrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Zr is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are one shorter (2.91 Å) and four longer (2.94 Å) Zr–Ir bond lengths. There are two shorter (3.12 Å) and four longer (3.19 Å) Zr–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Zr and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.72 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Zr and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.74 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Zr and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2Te3 by Materials Project

Rb2Te3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Rb is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Rb–Te bond distances ranging from 3.69–4.07 Å. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 7-coordinate geometry to six equivalent Rb and one Te atom. The Te–Te bond length is 2.88 Å. In the second Te site, Te is bonded in a 7-coordinate geometry to six equivalent Rb and one Te atom. The Te–Te bond length is 2.88 Å. In the third Te site, Te is bonded in a 6-coordinate geometry to four equivalent Rb and two Te atoms.

36 MATERIALS SCIENCE↗