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At least 1,387 records · Page 77
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DOE OSTI2020

Materials Data on SnPbF4 by Materials Project

PbSnF4 crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one PbSnF4 sheet oriented in the (0, 0, 1) direction. Pb2+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are four shorter (2.55 Å) and four longer (2.96 Å) Pb–F bond lengths. Sn2+ is bonded in a distorted pentagonal planar geometry to five F1- atoms. There are one shorter (2.12 Å) and four longer (2.28 Å) Sn–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sn2+ atom. In the second F1- site, F1- is bonded to four equivalent Pb2+ atoms to form a mixture of edge and corner-sharing FPb4 tetrahedra. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Pb2+ and two equivalent Sn2+ atoms.

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Materials Data on TeO2 by Materials Project

TeO2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two TeO2 sheets oriented in the (0, 0, 1) direction. Te4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Te–O bond distances ranging from 1.93–2.71 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Te4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent Te4+ atoms.

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Materials Data on Sn4Pd by Materials Project

PdSn4 crystallizes in the orthorhombic Aea2 space group. The structure is two-dimensional and consists of two PdSn4 sheets oriented in the (0, 1, 0) direction. Pd is bonded in a 8-coordinate geometry to eight Sn atoms. There are a spread of Pd–Sn bond distances ranging from 2.82–2.85 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Pd atoms. In the second Sn site, Sn is bonded in a 2-coordinate geometry to two equivalent Pd atoms.

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Materials Data on PtPb4 by Materials Project

PtPb4 crystallizes in the tetragonal P4/nbm space group. The structure is two-dimensional and consists of one PtPb4 sheet oriented in the (0, 0, 1) direction. Pt is bonded in a 8-coordinate geometry to eight equivalent Pb atoms. All Pt–Pb bond lengths are 2.95 Å. Pb is bonded in a 2-coordinate geometry to two equivalent Pt atoms.

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Materials Data on CuGeO3 by Materials Project

CuGeO3 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one CuGeO3 sheet oriented in the (0, 1, 0) direction. Cu2+ is bonded in a distorted square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.95 Å. Ge4+ is bonded to four O2- atoms to form corner-sharing GeO4 tetrahedra. There is two shorter (1.77 Å) and two longer (1.80 Å) Ge–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent Ge4+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cu2+ and one Ge4+ atom.

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Materials Data on RbMnP by Materials Project

RbMnP crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one RbMnP sheet oriented in the (0, 0, 1) direction. Rb1+ is bonded in a 4-coordinate geometry to four equivalent P3- atoms. All Rb–P bond lengths are 3.40 Å. Mn2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing MnP4 tetrahedra. All Mn–P bond lengths are 2.27 Å. P3- is bonded in a 4-coordinate geometry to four equivalent Rb1+ and four equivalent Mn2+ atoms.

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Materials Data on SnSe by Materials Project

SnSe crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two SnSe sheets oriented in the (0, 1, 0) direction. Sn2+ is bonded to five equivalent Se2- atoms to form a mixture of corner and edge-sharing SnSe5 square pyramids. There are one shorter (2.74 Å) and four longer (3.04 Å) Sn–Se bond lengths. Se2- is bonded to five equivalent Sn2+ atoms to form a mixture of corner and edge-sharing SeSn5 square pyramids.

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Materials Data on P2O5 by Materials Project

P2O5 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two P2O5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.45–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is one shorter (1.46 Å) and three longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.

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Materials Data on PbSe by Materials Project

PbSe crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two PbSe sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded in a single-bond geometry to five equivalent Se2- atoms. There are a spread of Pb–Se bond distances ranging from 2.83–3.21 Å. Se2- is bonded to five equivalent Pb2+ atoms to form a mixture of corner and edge-sharing SePb5 square pyramids.

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Materials Data on Zr2Ag by Materials Project

AgZr2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two AgZr2 sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 12-coordinate geometry to four equivalent Ag atoms. All Zr–Ag bond lengths are 3.05 Å. Ag is bonded in a distorted body-centered cubic geometry to eight equivalent Zr atoms.

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Materials Data on UTe3 by Materials Project

UTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two UTe3 sheets oriented in the (0, 1, 0) direction. U6+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of U–Te bond distances ranging from 3.19–3.26 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent U6+ and four equivalent Te2- atoms. All Te–Te bond lengths are 3.12 Å. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to five equivalent U6+ atoms. In the third Te2- site, Te2- is bonded in a 2-coordinate geometry to two equivalent U6+ and four equivalent Te2- atoms.

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Materials Data on AgN3 by Materials Project

AgN3 crystallizes in the orthorhombic Ibam space group. The structure is two-dimensional and consists of two AgN3 sheets oriented in the (0, 0, 1) direction. Ag1+ is bonded in a distorted square co-planar geometry to four equivalent N+0.33- atoms. All Ag–N bond lengths are 2.40 Å. There are two inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ag1+ and one N+0.33- atom. The N–N bond length is 1.19 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two equivalent N+0.33- atoms.

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Materials Data on SrRuO3 by Materials Project

SrRuO3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two RuO2 sheets oriented in the (0, 0, 1) direction and two SrO sheets oriented in the (0, 0, 1) direction. In each RuO2 sheet, Ru4+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ru–O bond lengths are 1.83 Å. O2- is bonded in a linear geometry to two equivalent Ru4+ atoms. In each SrO sheet, Sr2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. There are two shorter (2.59 Å) and two longer (2.60 Å) Sr–O bond lengths. O2- is bonded in a square co-planar geometry to four equivalent Sr2+ atoms.

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Materials Data on InBr by Materials Project

InBr crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two InBr sheets oriented in the (0, 1, 0) direction. In1+ is bonded to five equivalent Br1- atoms to form a mixture of edge and corner-sharing InBr5 square pyramids. There are one shorter (3.05 Å) and four longer (3.33 Å) In–Br bond lengths. Br1- is bonded to five equivalent In1+ atoms to form a mixture of edge and corner-sharing BrIn5 square pyramids.

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Materials Data on AgClO2 by Materials Project

AgO2Cl crystallizes in the orthorhombic Pcca space group. The structure is two-dimensional and consists of one AgO2Cl sheet oriented in the (0, 0, 1) direction. Ag is bonded to six equivalent O atoms to form a mixture of distorted edge and corner-sharing AgO6 pentagonal pyramids. There are a spread of Ag–O bond distances ranging from 2.45–2.66 Å. O is bonded to three equivalent Ag and one Cl atom to form a mixture of edge and corner-sharing OAg3Cl trigonal pyramids. The O–Cl bond length is 1.60 Å. Cl is bonded in a water-like geometry to two equivalent O atoms.

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Materials Data on BiIO by Materials Project

BiOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one BiOI sheet oriented in the (0, 0, 1) direction. Bi3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Bi–O bond lengths are 2.36 Å. All Bi–I bond lengths are 3.41 Å. O2- is bonded to four equivalent Bi3+ atoms to form a mixture of corner and edge-sharing OBi4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ atoms.

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Materials Data on TiClO by Materials Project

TiOCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiOCl sheet oriented in the (0, 0, 1) direction. Ti3+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing TiCl2O4 octahedra. The corner-sharing octahedral tilt angles are 19°. There are two shorter (2.02 Å) and two longer (2.12 Å) Ti–O bond lengths. Both Ti–Cl bond lengths are 2.41 Å. O2- is bonded in a distorted see-saw-like geometry to four equivalent Ti3+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ti3+ atoms.

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Materials Data on CrSBr by Materials Project

CrSBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one CrSBr sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form a mixture of corner and edge-sharing CrS4Br2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.39 Å) and two longer (2.42 Å) Cr–S bond lengths. Both Cr–Br bond lengths are 2.53 Å. S2- is bonded to four equivalent Cr3+ atoms to form a mixture of distorted corner and edge-sharing SCr4 trigonal pyramids. Br1- is bonded in an L-shaped geometry to two equivalent Cr3+ atoms.

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