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At least 271 records · Page 15
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DOE OSTI2020

Materials Data on NaHf2(PO4)3 by Materials Project

NaHf2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.57 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.09 Å) Hf–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent HfO6 octahedra. The corner-sharing octahedra tilt angles range from 23–36°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Hf4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Hf4+ and one P5+ atom.

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Materials Data on Ca4IrO6 by Materials Project

Ca4IrO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.78 Å. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Ca–O bond lengths are 2.35 Å. Ir4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ir–O bond lengths are 2.05 Å. O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom.

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Materials Data on CdCO3 by Materials Project

CdCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent O2- atoms to form corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Cd–O bond lengths are 2.34 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Cd2+ and one C4+ atom.

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Materials Data on NaNO3 by Materials Project

NaNO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Na1+ is bonded to six equivalent O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 64°. All Na–O bond lengths are 2.45 Å. N5+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All N–O bond lengths are 1.27 Å. O2- is bonded in a trigonal planar geometry to two equivalent Na1+ and one N5+ atom.

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Materials Data on CeBe13 by Materials Project

CeBe13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to ten Be and two equivalent Ce atoms to form a mixture of distorted edge, face, and corner-sharing BeCe2Be10 cuboctahedra. There are a spread of Be–Be bond distances ranging from 2.15–2.34 Å. Both Be–Ce bond lengths are 3.02 Å. In the second Be site, Be is bonded to twelve equivalent Be atoms to form a mixture of face and corner-sharing BeBe12 cuboctahedra. Ce is bonded in a 1-coordinate geometry to twenty-four equivalent Be atoms.

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Materials Data on Ti2O3 by Materials Project

Ti2O3 is Corundum structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ti3+ is bonded to six equivalent O2- atoms to form a mixture of face, edge, and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 47–57°. There are three shorter (2.02 Å) and three longer (2.08 Å) Ti–O bond lengths. O2- is bonded to four equivalent Ti3+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids.

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Materials Data on Sr4PtO6 by Materials Project

Sr4PtO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.80 Å. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Sr–O bond lengths are 2.48 Å. Pt4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pt–O bond lengths are 2.09 Å. O2- is bonded to five Sr2+ and one Pt4+ atom to form a mixture of distorted corner, edge, and face-sharing OSr5Pt octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

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Materials Data on AlF3 by Materials Project

AlF3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Al3+ is bonded to six equivalent F1- atoms to form corner-sharing AlF6 octahedra. The corner-sharing octahedral tilt angles are 20°. All Al–F bond lengths are 1.82 Å. F1- is bonded in a bent 150 degrees geometry to two equivalent Al3+ atoms.

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Materials Data on Hg3(BO3)2 by Materials Project

Hg3(BO3)2 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six Hg3(BO3)2 sheets oriented in the (0, 0, 1) direction. Hg2+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both Hg–O bond lengths are 2.06 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.39 Å. O2- is bonded in a 2-coordinate geometry to one Hg2+ and one B3+ atom.

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Materials Data on BaCeO3 by Materials Project

BaCeO3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Ba2+ is bonded in a 3-coordinate geometry to nine equivalent O2- atoms. There are three shorter (2.73 Å) and six longer (3.16 Å) Ba–O bond lengths. Ce4+ is bonded to six equivalent O2- atoms to form corner-sharing CeO6 octahedra. The corner-sharing octahedral tilt angles are 22°. All Ce–O bond lengths are 2.26 Å. O2- is bonded in a 5-coordinate geometry to three equivalent Ba2+ and two equivalent Ce4+ atoms.

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Materials Data on Eu3(BO3)2 by Materials Project

Eu3B2O6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Eu2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Eu–O bond distances ranging from 2.48–2.96 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.40 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Eu2+ and one B3+ atom.

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Materials Data on Sr3EuRhO6 by Materials Project

Sr3EuRhO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.78 Å. Eu3+ is bonded to six equivalent O2- atoms to form distorted EuO6 pentagonal pyramids that share faces with two equivalent RhO6 octahedra. All Eu–O bond lengths are 2.38 Å. Rh3+ is bonded to six equivalent O2- atoms to form RhO6 octahedra that share faces with two equivalent EuO6 pentagonal pyramids. All Rh–O bond lengths are 2.10 Å. O2- is bonded to four equivalent Sr2+, one Eu3+, and one Rh3+ atom to form a mixture of distorted edge, corner, and face-sharing OSr4EuRh octahedra. The corner-sharing octahedra tilt angles range from 0–64°.

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Materials Data on Ag13OsO6 by Materials Project

Ag13OsO6 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Os1- is bonded in an octahedral geometry to six equivalent O2- atoms. All Os–O bond lengths are 1.92 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a cuboctahedral geometry to twelve equivalent Ag1+ atoms. All Ag–Ag bond lengths are 2.84 Å. In the second Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to one Ag1+ and two equivalent O2- atoms. Both Ag–O bond lengths are 2.51 Å. O2- is bonded in a 1-coordinate geometry to one Os1- and four equivalent Ag1+ atoms.

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Materials Data on MgCO3 by Materials Project

MgCO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form corner-sharing MgO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Mg–O bond lengths are 2.13 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a trigonal planar geometry to two equivalent Mg2+ and one C4+ atom.

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Materials Data on YbBO3 by Materials Project

YbBO3 is Calcite structured and crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Yb3+ is bonded to six equivalent O2- atoms to form corner-sharing YbO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Yb–O bond lengths are 2.34 Å. B3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All B–O bond lengths are 1.37 Å. O2- is bonded in a distorted trigonal planar geometry to two equivalent Yb3+ and one B3+ atom.

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Materials Data on KZr2(PO4)3 by Materials Project

KZr2(PO4)3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All K–O bond lengths are 2.86 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.09 Å) and three longer (2.11 Å) Zr–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

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Materials Data on Ba(BO2)2 by Materials Project

BaB2O4 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.13 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.72 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.33 Å) and two longer (1.41 Å) B–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 Ba2+ and one B3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent B3+ atoms.

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Materials Data on CsUN3O11 by Materials Project

CsUN3O11 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to fourteen O2- atoms. There are a spread of Cs–O bond distances ranging from 3.19–3.58 Å. U6+ is bonded in a distorted linear geometry to two equivalent O2- atoms. Both U–O bond lengths are 1.80 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.23 Å) and two longer (1.29 Å) N–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+ and one N5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U6+ atom.

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