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At least 883 records · Page 49
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DOE OSTI2020

Materials Data on MgNi3B2 by Materials Project

MgNi3B2 crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Mg2+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Mg–B bond lengths are 2.62 Å. There are two inequivalent Ni+1.33+ sites. In the first Ni+1.33+ site, Ni+1.33+ is bonded in a 4-coordinate geometry to four equivalent B3- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Ni–B bond lengths. In the second Ni+1.33+ site, Ni+1.33+ is bonded in a square co-planar geometry to four equivalent B3- atoms. All Ni–B bond lengths are 2.23 Å. B3- is bonded in a 9-coordinate geometry to two equivalent Mg2+, six Ni+1.33+, and one B3- atom. The B–B bond length is 1.89 Å.

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DOE OSTI2020

Materials Data on AgO by Materials Project

AgO crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.15 Å) and two longer (2.17 Å) Ag–O bond lengths. O2- is bonded to four equivalent Ag2+ atoms to form a mixture of edge and corner-sharing OAg4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaN by Materials Project

NaN crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. Na1+ is bonded in a square co-planar geometry to four equivalent N1- atoms. There are two shorter (2.53 Å) and two longer (2.57 Å) Na–N bond lengths. N1- is bonded in a 5-coordinate geometry to four equivalent Na1+ and one N1- atom. The N–N bond length is 1.20 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgO by Materials Project

AgO crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.16 Å) and two longer (2.18 Å) Ag–O bond lengths. O2- is bonded to four equivalent Ag2+ atoms to form a mixture of edge and corner-sharing OAg4 tetrahedra.

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DOE OSTI2020

Materials Data on DyNi5 by Materials Project

DyNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.81 Å) and twelve longer (3.13 Å) Dy–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Dy and eight Ni atoms to form a mixture of corner, edge, and face-sharing NiDy4Ni8 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.43 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Dy and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoNi5 by Materials Project

HoNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.80 Å) and twelve longer (3.13 Å) Ho–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ho and eight Ni atoms to form a mixture of face, edge, and corner-sharing NiHo4Ni8 cuboctahedra. There are four shorter (2.42 Å) and four longer (2.43 Å) Ni–Ni bond lengths. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErNi5 by Materials Project

ErNi5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded in a distorted hexagonal planar geometry to eighteen Ni atoms. There are six shorter (2.79 Å) and twelve longer (3.12 Å) Er–Ni bond lengths. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Er and eight Ni atoms to form a mixture of edge, face, and corner-sharing NiEr4Ni8 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Er and nine Ni atoms. All Ni–Ni bond lengths are 2.79 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrAg3Pd2 by Materials Project

SrPd2Ag3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr is bonded in a distorted hexagonal planar geometry to six equivalent Pd and twelve equivalent Ag atoms. All Sr–Pd bond lengths are 3.24 Å. All Sr–Ag bond lengths are 3.64 Å. Pd is bonded in a 12-coordinate geometry to three equivalent Sr and six equivalent Ag atoms. All Pd–Ag bond lengths are 2.83 Å. Ag is bonded to four equivalent Sr, four equivalent Pd, and four equivalent Ag atoms to form a mixture of distorted face, edge, and corner-sharing AgSr4Ag4Pd4 cuboctahedra. All Ag–Ag bond lengths are 2.80 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeCo3Cu2 by Materials Project

CeCo3Cu2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to twelve equivalent Co and six equivalent Cu atoms. All Ce–Co bond lengths are 3.19 Å. All Ce–Cu bond lengths are 2.85 Å. Co is bonded to four equivalent Ce, four equivalent Co, and four equivalent Cu atoms to form a mixture of edge, face, and corner-sharing CoCe4Co4Cu4 cuboctahedra. All Co–Co bond lengths are 2.47 Å. All Co–Cu bond lengths are 2.47 Å. Cu is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Co atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TbRh5 by Materials Project

TbRh5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Tb is bonded in a distorted hexagonal planar geometry to eighteen Rh atoms. There are six shorter (3.03 Å) and twelve longer (3.40 Å) Tb–Rh bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 3-coordinate geometry to three equivalent Tb and six equivalent Rh atoms. All Rh–Rh bond lengths are 2.64 Å. In the second Rh site, Rh is bonded to four equivalent Tb and eight Rh atoms to form a mixture of edge, face, and corner-sharing RhTb4Rh8 cuboctahedra. All Rh–Rh bond lengths are 2.63 Å.

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DOE OSTI2020

Materials Data on SrPd5 by Materials Project

Pd5Sr crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Sr is bonded in a distorted hexagonal planar geometry to eighteen Pd atoms. There are six shorter (3.15 Å) and twelve longer (3.53 Å) Sr–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 3-coordinate geometry to three equivalent Sr and six equivalent Pd atoms. All Pd–Pd bond lengths are 2.73 Å. In the second Pd site, Pd is bonded to four equivalent Sr and eight Pd atoms to form a mixture of corner, edge, and face-sharing PdSr4Pd8 cuboctahedra. All Pd–Pd bond lengths are 2.73 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HoCu5 by Materials Project

HoCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ho is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.89 Å) and twelve longer (3.23 Å) Ho–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Ho and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.50 Å. In the second Cu site, Cu is bonded to four equivalent Ho and eight Cu atoms to form a mixture of edge, corner, and face-sharing CuHo4Cu8 cuboctahedra. All Cu–Cu bond lengths are 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZn3Cu2 by Materials Project

CeCu2Zn3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Ce is bonded in a distorted hexagonal planar geometry to six equivalent Cu and twelve equivalent Zn atoms. All Ce–Cu bond lengths are 3.02 Å. All Ce–Zn bond lengths are 3.36 Å. Cu is bonded in a 12-coordinate geometry to three equivalent Ce and six equivalent Zn atoms. All Cu–Zn bond lengths are 2.60 Å. Zn is bonded to four equivalent Ce, four equivalent Cu, and four equivalent Zn atoms to form a mixture of distorted corner, edge, and face-sharing ZnCe4Zn4Cu4 cuboctahedra. All Zn–Zn bond lengths are 2.61 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Fe2B4PO16 by Materials Project

Na6Fe2B4PO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.54 Å. Fe is bonded in an octahedral geometry to six equivalent O atoms. All Fe–O bond lengths are 2.02 Å. B is bonded in a trigonal planar geometry to three equivalent O atoms. All B–O bond lengths are 1.38 Å. P is bonded in a tetrahedral geometry to four equivalent O atoms. All P–O bond lengths are 1.55 Å. There are two inequivalent O sites. In the first O site, O is bonded to three equivalent Na and one P atom to form edge-sharing ONa3P trigonal pyramids. In the second O site, O is bonded in a 4-coordinate geometry to two equivalent Na, one Fe, and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6Mn2B4SO16 by Materials Project

Na6Mn2B4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are two shorter (2.35 Å) and four longer (2.48 Å) Na–O bond lengths. Mn4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Mn–O bond lengths are 1.95 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Mn4+, and one B3+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S6+ atom to form distorted edge-sharing ONa3S trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na6V2B4SO16 by Materials Project

Na6V2B4SO16 crystallizes in the cubic Fd-3 space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.41–2.53 Å. V5+ is bonded in an octahedral geometry to six equivalent O2- atoms. All V–O bond lengths are 1.96 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.38 Å. S4+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.50 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one V5+, and one B3+ atom. In the second O2- site, O2- is bonded to three equivalent Na1+ and one S4+ atom to form distorted edge-sharing ONa3S trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Si3N4 by Materials Project

Si3N4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Si4+ is bonded to four equivalent N3- atoms to form corner-sharing SiN4 tetrahedra. All Si–N bond lengths are 1.76 Å. N3- is bonded in a trigonal planar geometry to three equivalent Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ge3N4 by Materials Project

Ge3N4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Ge4+ is bonded to four equivalent N3- atoms to form corner-sharing GeN4 tetrahedra. All Ge–N bond lengths are 1.86 Å. N3- is bonded in a trigonal planar geometry to three equivalent Ge4+ atoms.

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