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At least 1,351 records · Page 75
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DOE OSTI2020

Materials Data on La2Ni2O5 by Materials Project

La2Ni2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.72 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (1.90 Å) Ni–O bond length. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Ni–O bond distances ranging from 1.95–2.19 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent La3+ and two equivalent Ni2+ atoms to form distorted corner-sharing OLa2Ni2 tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent La3+ and two Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbVO4 by Materials Project

TbVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Tb3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.34 Å) and four longer (2.46 Å) Tb–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Tb3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YVO4 by Materials Project

YVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.33 Å) and four longer (2.45 Å) Y–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaVO4 by Materials Project

LaVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.48 Å) and four longer (2.56 Å) La–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrWO4 by Materials Project

SrWO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.61 Å) and four longer (2.65 Å) Sr–O bond lengths. W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one W6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrVO4 by Materials Project

PrVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.46 Å) and four longer (2.54 Å) Pr–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Pr3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScVO4 by Materials Project

ScVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sc3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.15 Å) and four longer (2.39 Å) Sc–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 2-coordinate geometry to two equivalent Sc3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmVO4 by Materials Project

SmVO4 is Zircon structured and crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.39 Å) and four longer (2.50 Å) Sm–O bond lengths. V5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All V–O bond lengths are 1.74 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Sm3+ and one V5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnSi2O5 by Materials Project

MnSi2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mn2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.10–2.47 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There is two shorter (1.63 Å) and two longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two equivalent SiO6 octahedra and corners with four equivalent SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 35°. There are a spread of Si–O bond distances ranging from 1.75–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Mn2+ and two Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YInPt by Materials Project

YPtIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Pt and six equivalent In atoms. There are four shorter (3.04 Å) and one longer (3.15 Å) Y–Pt bond lengths. There are two shorter (3.22 Å) and four longer (3.37 Å) Y–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 Y and six equivalent In atoms. All Pt–In bond lengths are 2.79 Å. In the second Pt site, Pt is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent In atoms. All Pt–In bond lengths are 2.90 Å. In is bonded in a 10-coordinate geometry to six equivalent Y and four Pt atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdInIr by Materials Project

GdIrIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Ir and six equivalent In atoms. There are four shorter (3.04 Å) and one longer (3.08 Å) Gd–Ir bond lengths. There are two shorter (3.25 Å) and four longer (3.36 Å) Gd–In bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent In atoms. All Ir–In bond lengths are 2.78 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent In atoms. All Ir–In bond lengths are 2.86 Å. In is bonded in a 10-coordinate geometry to six equivalent Gd and four Ir atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3(PbSe)2 by Materials Project

Ni3(PbSe)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ni is bonded in a 2-coordinate geometry to four Pb and two equivalent Se atoms. There are two shorter (2.86 Å) and two longer (2.93 Å) Ni–Pb bond lengths. Both Ni–Se bond lengths are 2.30 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. In the second Pb site, Pb is bonded to six equivalent Ni and two equivalent Se atoms to form corner-sharing PbNi6Se2 hexagonal bipyramids. Both Pb–Se bond lengths are 3.24 Å. Se is bonded in a 3-coordinate geometry to three equivalent Ni and one Pb atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbInCu by Materials Project

TbCuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Tb is bonded in a 11-coordinate geometry to five Cu and six equivalent In atoms. There are four shorter (3.01 Å) and one longer (3.06 Å) Tb–Cu bond lengths. There are two shorter (3.20 Å) and four longer (3.34 Å) Tb–In bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to six equivalent Tb and three equivalent In atoms. All Cu–In bond lengths are 2.83 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to three equivalent Tb and six equivalent In atoms. All Cu–In bond lengths are 2.74 Å. In is bonded in a 10-coordinate geometry to six equivalent Tb and four Cu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(ZnGe)2 by Materials Project

EuZn2Ge2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to eight Zn and eight Ge atoms. There are four shorter (3.32 Å) and four longer (3.43 Å) Eu–Zn bond lengths. There are four shorter (3.31 Å) and four longer (3.43 Å) Eu–Ge bond lengths. There are two inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Eu and four equivalent Ge atoms to form distorted ZnEu4Ge4 tetrahedra that share corners with twelve equivalent GeEu4Zn4 tetrahedra, edges with two equivalent GeEu4Zn4 tetrahedra, edges with four equivalent ZnEu4Ge4 tetrahedra, and faces with four equivalent ZnEu4Ge4 tetrahedra. All Zn–Ge bond lengths are 2.60 Å. In the second Zn site, Zn is bonded in a 5-coordinate geometry to four equivalent Eu and five Ge atoms. There are one shorter (2.45 Å) and four longer (2.59 Å) Zn–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded to four equivalent Eu and four equivalent Zn atoms to form distorted GeEu4Zn4 tetrahedra that share corners with twelve equivalent ZnEu4Ge4 tetrahedra, edges with two equivalent ZnEu4Ge4 tetrahedra, edges with four equivalent GeEu4Zn4 tetrahedra, and faces with four equivalent GeEu4Zn4 tetrahedra. In the second Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Eu and five Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on USnRu by Materials Project

URuSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U is bonded in a 11-coordinate geometry to five Ru and six equivalent Sn atoms. There are four shorter (2.99 Å) and one longer (3.04 Å) U–Ru bond lengths. There are two shorter (3.16 Å) and four longer (3.34 Å) U–Sn bond lengths. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Sn atoms. All Ru–Sn bond lengths are 2.74 Å. In the second Ru site, Ru is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Sn atoms. All Ru–Sn bond lengths are 2.78 Å. Sn is bonded in a 12-coordinate geometry to six equivalent U and four Ru atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrInRh by Materials Project

PrRhIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Rh and six equivalent In atoms. There are four shorter (3.09 Å) and one longer (3.15 Å) Pr–Rh bond lengths. There are two shorter (3.31 Å) and four longer (3.43 Å) Pr–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 Pr and three equivalent In atoms. All Rh–In bond lengths are 2.93 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent In atoms. All Rh–In bond lengths are 2.80 Å. In is bonded in a 4-coordinate geometry to six equivalent Pr and four Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaInPd by Materials Project

LaPdIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. La is bonded in a 4-coordinate geometry to four Pd and six equivalent In atoms. There are two shorter (2.97 Å) and two longer (3.04 Å) La–Pd bond lengths. There are two shorter (3.39 Å) and four longer (3.47 Å) La–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent La and three equivalent In atoms. All Pd–In bond lengths are 3.16 Å. In the second Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent La and six equivalent In atoms. All Pd–In bond lengths are 3.24 Å. In is bonded in a 11-coordinate geometry to six equivalent La and five Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdInPd by Materials Project

GdPdIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Gd is bonded in a 11-coordinate geometry to five Pd and six equivalent In atoms. There are four shorter (3.05 Å) and one longer (3.17 Å) Gd–Pd bond lengths. There are two shorter (3.24 Å) and four longer (3.40 Å) Gd–In bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Gd and three equivalent In atoms. All Pd–In bond lengths are 2.93 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Gd and six equivalent In atoms. All Pd–In bond lengths are 2.79 Å. In is bonded in a 10-coordinate geometry to six equivalent Gd and four Pd atoms.

36 MATERIALS SCIENCE↗