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At least 631 records · Page 35
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DOE OSTI2020

Materials Data on SrSnP by Materials Project

SrSnP crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Sr is bonded to one Sn and five equivalent P atoms to form distorted SrSnP5 octahedra that share a cornercorner with one PSr5Sn octahedra, corners with four equivalent SrSnP5 octahedra, and edges with eight equivalent SrSnP5 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. The Sr–Sn bond length is 3.49 Å. There are one shorter (3.06 Å) and four longer (3.11 Å) Sr–P bond lengths. Sn is bonded in a 2-coordinate geometry to one Sr and one P atom. The Sn–P bond length is 2.48 Å. P is bonded to five equivalent Sr and one Sn atom to form PSr5Sn octahedra that share a cornercorner with one SrSnP5 octahedra, corners with four equivalent PSr5Sn octahedra, and edges with eight equivalent PSr5Sn octahedra. The corner-sharing octahedra tilt angles range from 0–2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNbO4 by Materials Project

ErNbO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.40 Å. Nb5+ is bonded to six O2- atoms to form distorted edge-sharing NbO6 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.88–2.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Er3+ and two equivalent Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Er3+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pr2SO2 by Materials Project

Pr2O2S crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Pr–S bond lengths are 3.02 Å. There are three shorter (2.40 Å) and one longer (2.41 Å) Pr–O bond lengths. S2- is bonded to six equivalent Pr3+ atoms to form distorted SPr6 octahedra that share corners with twelve equivalent OPr4 tetrahedra, edges with six equivalent SPr6 octahedra, and edges with six equivalent OPr4 tetrahedra. O2- is bonded to four equivalent Pr3+ atoms to form OPr4 tetrahedra that share corners with six equivalent SPr6 octahedra, corners with six equivalent OPr4 tetrahedra, edges with three equivalent SPr6 octahedra, and edges with three equivalent OPr4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni12P5 by Materials Project

Ni12P5 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ni+1.25+ sites. In the first Ni+1.25+ site, Ni+1.25+ 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 2.21–2.45 Å. In the second Ni+1.25+ site, Ni+1.25+ is bonded in a distorted see-saw-like geometry to four equivalent P3- atoms. There are two shorter (2.23 Å) and two longer (2.58 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a body-centered cubic geometry to eight equivalent Ni+1.25+ atoms. In the second P3- site, P3- is bonded in a 10-coordinate geometry to ten Ni+1.25+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pu2Co by Materials Project

Pu2Co crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Pu sites. In the first Pu site, Pu is bonded in a 5-coordinate geometry to five Co atoms. There are four shorter (2.96 Å) and one longer (3.06 Å) Pu–Co bond lengths. In the second Pu site, Pu is bonded to four Co atoms to form a mixture of distorted corner and edge-sharing PuCo4 tetrahedra. There are two shorter (2.73 Å) and two longer (2.74 Å) Pu–Co bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to nine Pu atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to nine Pu atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho2SO2 by Materials Project

Ho2SO2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ho3+ is bonded in a 7-coordinate geometry to three equivalent S2- and four equivalent O2- atoms. All Ho–S bond lengths are 2.87 Å. There are three shorter (2.26 Å) and one longer (2.28 Å) Ho–O bond lengths. S2- is bonded to six equivalent Ho3+ atoms to form distorted SHo6 octahedra that share corners with twelve equivalent OHo4 tetrahedra, edges with six equivalent SHo6 octahedra, and edges with six equivalent OHo4 tetrahedra. O2- is bonded to four equivalent Ho3+ atoms to form OHo4 tetrahedra that share corners with six equivalent SHo6 octahedra, corners with six equivalent OHo4 tetrahedra, edges with three equivalent SHo6 octahedra, and edges with three equivalent OHo4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–50°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuGe2 by Materials Project

PuGe2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Pu is bonded to twelve equivalent Ge atoms to form a mixture of edge and face-sharing PuGe12 cuboctahedra. There are eight shorter (3.13 Å) and four longer (3.40 Å) Pu–Ge bond lengths. Ge is bonded in a 9-coordinate geometry to six equivalent Pu and three equivalent Ge atoms. There are two shorter (2.49 Å) and one longer (2.56 Å) Ge–Ge bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni2P by Materials Project

Ni2P crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to five P3- atoms to form distorted NiP5 trigonal bipyramids that share corners with six equivalent NiP4 tetrahedra, corners with ten equivalent NiP5 trigonal bipyramids, edges with six equivalent NiP4 tetrahedra, and edges with six equivalent NiP5 trigonal bipyramids. There are one shorter (2.34 Å) and four longer (2.46 Å) Ni–P bond lengths. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with ten equivalent NiP4 tetrahedra, corners with six equivalent NiP5 trigonal bipyramids, edges with two equivalent NiP4 tetrahedra, and edges with six equivalent NiP5 trigonal bipyramids. There are two shorter (2.21 Å) and two longer (2.27 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to nine Ni+1.50+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to nine Ni+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn3O4 by Materials Project

Mn3O4 is Hausmannite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are four inequivalent Mn+2.67+ sites. In the first Mn+2.67+ site, Mn+2.67+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are three shorter (2.07 Å) and one longer (2.08 Å) Mn–O bond lengths. In the second Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.97 Å) and two longer (2.33 Å) Mn–O bond lengths. In the third Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.33 Å. In the fourth Mn+2.67+ site, Mn+2.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.96 Å) and two longer (2.32 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the second O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids. In the third O2- site, O2- is bonded to four Mn+2.67+ atoms to form a mixture of distorted edge and corner-sharing OMn4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er2C(NO)2 by Materials Project

Er2C(NO)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Er3+ is bonded in a 7-coordinate geometry to three equivalent N3- and four equivalent O2- atoms. All Er–N bond lengths are 2.55 Å. There are three shorter (2.21 Å) and one longer (2.28 Å) Er–O bond lengths. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.24 Å. N3- is bonded in a 1-coordinate geometry to three equivalent Er3+ and one C4+ atom. O2- is bonded to four equivalent Er3+ atoms to form a mixture of edge and corner-sharing OEr4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si2H2O3 by Materials Project

Si2H2O3 is alpha-like structured and crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of three octasilsesquioxane molecules. there are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to one H1- and three O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. All Si–O bond lengths are 1.64 Å. In the second Si4+ site, Si4+ is bonded to one H1- and three equivalent O2- atoms to form corner-sharing SiHO3 tetrahedra. The Si–H bond length is 1.47 Å. All Si–O bond lengths are 1.64 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. In the second H1- site, H1- is bonded in a single-bond geometry to one Si4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(NiGe)2 by Materials Project

Er(NiGe)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er is bonded in a 8-coordinate geometry to eight equivalent Ni and eight equivalent Ge atoms. All Er–Ni bond lengths are 3.17 Å. All Er–Ge bond lengths are 3.12 Å. Ni is bonded in a 4-coordinate geometry to four equivalent Er and four equivalent Ge atoms. All Ni–Ge bond lengths are 2.35 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Er, four equivalent Ni, and one Ge atom. The Ge–Ge bond length is 2.50 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YCrO3 by Materials Project

YCrO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.71 Å. Cr3+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are four shorter (2.02 Å) and two longer (2.03 Å) Cr–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Y3+ and two equivalent Cr3+ atoms. In the second O2- site, O2- is bonded to two equivalent Y3+ and two equivalent Cr3+ atoms to form distorted corner-sharing OY2Cr2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La2SiO5 by Materials Project

La2SiO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.69 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.65 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of corner and edge-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent La3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three equivalent La3+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2BHO3 by Materials Project

Na2BHO3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 5-coordinate geometry to two equivalent H1+ and five O2- atoms. Both Na–H bond lengths are 2.45 Å. There are a spread of Na–O bond distances ranging from 2.30–2.49 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to two equivalent H1+ and six O2- atoms. Both Na–H bond lengths are 2.57 Å. There are a spread of Na–O bond distances ranging from 2.37–2.64 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.45 Å) B–O bond length. H1+ is bonded in a distorted linear geometry to four Na1+ and two O2- atoms. There is one shorter (1.04 Å) and one longer (1.54 Å) H–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three equivalent Na1+, one B3+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Na1+ and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one B3+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InN by Materials Project

InN is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. In3+ is bonded to four equivalent N3- atoms to form corner-sharing InN4 tetrahedra. There are three shorter (2.18 Å) and one longer (2.20 Å) In–N bond lengths. N3- is bonded to four equivalent In3+ atoms to form corner-sharing NIn4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on FeS2 by Materials Project

FeS2 is Marcasite structured and crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Fe3+ is bonded to six equivalent S+1.50- atoms to form a mixture of edge and corner-sharing FeS6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are two shorter (2.23 Å) and four longer (2.24 Å) Fe–S bond lengths. S+1.50- is bonded in a 4-coordinate geometry to three equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Rutile structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Si4+ is bonded to six equivalent O2- atoms to form a mixture of corner and edge-sharing SiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There is four shorter (1.78 Å) and two longer (1.84 Å) Si–O bond length. O2- is bonded in a distorted trigonal planar geometry to three equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗