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At least 1,297 records · Page 72
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DOE OSTI2020

Materials Data on Rb2Pd3Se4 by Materials Project

Rb2Pd3Se4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight equivalent Se2- atoms. There are a spread of Rb–Se bond distances ranging from 3.76–3.82 Å. There are two inequivalent Pd2+ sites. In the first Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. There are two shorter (2.49 Å) and two longer (2.50 Å) Pd–Se bond lengths. In the second Pd2+ site, Pd2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.50 Å. Se2- is bonded in a 7-coordinate geometry to four equivalent Rb1+ and three Pd2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Si3O7 by Materials Project

Na2Si3O7 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.77 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form corner-sharing SiO6 octahedra. There are a spread of Si–O bond distances ranging from 1.78–1.85 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent SiO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–57°. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Si4+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Na1+ and two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Sm2Ti3O10 by Materials Project

Na2Sm2Ti3O10 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 (2.72 Å) Na–O bond lengths. Sm3+ is bonded to twelve O2- atoms to form distorted SmO12 cuboctahedra that share corners with eight equivalent SmO12 cuboctahedra, faces with five equivalent SmO12 cuboctahedra, and faces with four equivalent TiO6 octahedra. There are a spread of Sm–O bond distances ranging from 2.49–2.89 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 1.77–2.26 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 SmO12 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 Sm3+ 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 6°. In the third O2- site, O2- is bonded in a linear geometry to four equivalent Sm3+ and two equivalent Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sm3+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSi3Rh5 by Materials Project

ErRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Er is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are a spread of Er–Rh bond distances ranging from 3.06–3.13 Å. There are a spread of Er–Si bond distances ranging from 3.05–3.09 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.51 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Er and four Si atoms. There are two shorter (2.39 Å) and two longer (2.48 Å) Rh–Si bond lengths. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Er and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.50 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Er and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.52 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Er and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Er and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmSi3Rh5 by Materials Project

TmRh5Si3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to six Rh and six Si atoms. There are a spread of Tm–Rh bond distances ranging from 3.05–3.12 Å. There are a spread of Tm–Si bond distances ranging from 3.05–3.09 Å. There are five inequivalent Rh sites. In the first Rh site, Rh is bonded in a distorted trigonal non-coplanar geometry to three equivalent Si atoms. There are one shorter (2.34 Å) and two longer (2.50 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.38–2.48 Å. In the third Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.39–2.49 Å. In the fourth Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Tm and four Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.51 Å. In the fifth Rh site, Rh is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Rh–Si bond distances ranging from 2.37–2.52 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 10-coordinate geometry to two equivalent Tm and six Rh atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tm and seven Rh atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Tm and seven Rh atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSi3Ni2 by Materials Project

ScNi2Si3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sc2+ is bonded in a 8-coordinate geometry to eight Si+1.33- atoms. There are four shorter (2.88 Å) and four longer (3.04 Å) Sc–Si bond lengths. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded to four equivalent Si+1.33- atoms to form a mixture of edge and corner-sharing NiSi4 tetrahedra. All Ni–Si bond lengths are 2.32 Å. In the second Ni1+ site, Ni1+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. All Ni–Si bond lengths are 2.24 Å. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to two equivalent Sc2+, two equivalent Ni1+, and five equivalent Si+1.33- atoms. There are one shorter (2.37 Å) and four longer (2.68 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 9-coordinate geometry to four equivalent Sc2+ and five Ni1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc4C3 by Materials Project

Sc4C3 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Sc3+ is bonded in a 6-coordinate geometry to six equivalent C4- atoms. There are three shorter (2.26 Å) and three longer (2.79 Å) Sc–C bond lengths. C4- is bonded in a 4-coordinate geometry to eight equivalent Sc3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(Ni5P3)2 by Materials Project

Sr(Ni5P3)2 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight P3- atoms. There are a spread of Sr–P bond distances ranging from 3.20–3.56 Å. There are four inequivalent Ni+1.60+ sites. In the first Ni+1.60+ site, Ni+1.60+ is bonded in a distorted rectangular see-saw-like geometry to four P3- atoms. There are a spread of Ni–P bond distances ranging from 2.31–2.46 Å. In the second Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of distorted edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.25 Å) and two longer (2.34 Å) Ni–P bond lengths. In the third Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.17–2.30 Å. In the fourth Ni+1.60+ site, Ni+1.60+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.20–2.32 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 6-coordinate geometry to two equivalent Sr2+ and six Ni+1.60+ atoms. In the second P3- site, P3- is bonded in a 6-coordinate geometry to one Sr2+ and six Ni+1.60+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to one Sr2+ and eight Ni+1.60+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6S2O9 by Materials Project

Na6S2O9 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are one shorter (2.31 Å) and four longer (2.45 Å) Na–O bond lengths. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in an octahedral geometry to six equivalent Na1+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Th2Au by Materials Project

Th2Au is Khatyrkite structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Th is bonded in a 4-coordinate geometry to four equivalent Au atoms. All Th–Au bond lengths are 3.20 Å. Au is bonded in a 10-coordinate geometry to eight equivalent Th atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu(TeO3)2 by Materials Project

PuTe2O6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pu4+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pu–O bond distances ranging from 2.18–2.64 Å. There are two inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.53 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Pu4+ and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Pu4+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pu4+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Pu4+ and one Te4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Pu4+ and two Te4+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pu4+ and one Te4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrSbF5 by Materials Project

SrSbF5 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Sr–F bond distances ranging from 2.52–2.88 Å. Sb3+ is bonded in a distorted square pyramidal geometry to five F1- atoms. There are one shorter (2.00 Å) and four longer (2.14 Å) Sb–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to two equivalent Sr2+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Sr2+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2YF5 by Materials Project

K2YF5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.68–2.92 Å. Y3+ is bonded to seven F1- atoms to form distorted edge-sharing YF7 pentagonal bipyramids. There are a spread of Y–F bond distances ranging from 2.21–2.31 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+ and two equivalent Y3+ atoms. In the second F1- site, F1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Y3+ atom. In the third F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Y3+ atom. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Y3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ScSnPd by Materials Project

ScPdSn crystallizes in the hexagonal P-62c space group. The structure is three-dimensional. Sc is bonded in a 11-coordinate geometry to five Pd and six equivalent Sn atoms. There are a spread of Sc–Pd bond distances ranging from 2.88–3.03 Å. There are a spread of Sc–Sn bond distances ranging from 3.09–3.26 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 9-coordinate geometry to three equivalent Sc and six equivalent Sn atoms. All Pd–Sn bond lengths are 2.75 Å. In the second Pd site, Pd is bonded in a 9-coordinate geometry to six equivalent Sc and three equivalent Sn atoms. All Pd–Sn bond lengths are 2.77 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Sc and four Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ni3S4 by Materials Project

K2Ni3S4 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight equivalent S2- atoms. There are a spread of K–S bond distances ranging from 3.37–3.48 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.20 Å) and two longer (2.21 Å) Ni–S bond lengths. In the second Ni2+ site, Ni2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Ni–S bond lengths are 2.21 Å. S2- is bonded in a 3-coordinate geometry to four equivalent K1+ and three Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr3CuSnSe7 by Materials Project

Pr3CuSnSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Pr3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Pr–Se bond distances ranging from 2.96–3.51 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.40 Å. Sn4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.52 Å) and three longer (2.57 Å) Sn–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Pr3+ and one Sn4+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Pr3+ and one Sn4+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Pr3+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrY2O4 by Materials Project

SrY2O4 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 2.62–2.92 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–O bond distances ranging from 2.23–2.38 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing YO6 octahedra. The corner-sharing octahedra tilt angles range from 50–63°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Y3 trigonal bipyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Y3+ atoms. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Y3+ atoms to form a mixture of corner and edge-sharing OSr2Y3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Y3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrS2 by Materials Project

PrS2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Pr4+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Pr–S bond distances ranging from 2.88–3.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five equivalent Pr4+ atoms to form a mixture of distorted corner and edge-sharing SPr5 trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pr4+ and one S2- atom. The S–S bond length is 2.12 Å. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four equivalent Pr4+ and one S2- atom.

36 MATERIALS SCIENCE↗