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At least 1,405 records · Page 78
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DOE OSTI2020

Materials Data on Y2Cl3 by Materials Project

Y2Cl3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y2Cl3 sheet oriented in the (2, 0, -1) direction. there are two inequivalent Y sites. In the first Y site, Y is bonded in a pentagonal planar geometry to five Cl atoms. There are a spread of Y–Cl bond distances ranging from 2.72–2.84 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four Cl atoms. There are two shorter (2.76 Å) and two longer (2.79 Å) Y–Cl bond lengths. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Y atoms. In the second Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to three Y atoms. In the third Cl site, Cl is bonded in a trigonal non-coplanar geometry to three equivalent Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InClO by Materials Project

InOCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one InOCl sheet oriented in the (0, 0, 1) direction. In3+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing InCl2O4 octahedra. The corner-sharing octahedral tilt angles are 34°. There are two shorter (2.17 Å) and two longer (2.26 Å) In–O bond lengths. Both In–Cl bond lengths are 2.55 Å. O2- is bonded to four equivalent In3+ atoms to form a mixture of distorted edge and corner-sharing OIn4 tetrahedra. Cl1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on InBrO by Materials Project

InOBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one InOBr sheet oriented in the (0, 0, 1) direction. In3+ is bonded to four equivalent O2- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing InBr2O4 octahedra. The corner-sharing octahedral tilt angles are 36°. There are two shorter (2.17 Å) and two longer (2.28 Å) In–O bond lengths. Both In–Br bond lengths are 2.71 Å. O2- is bonded to four equivalent In3+ atoms to form a mixture of edge and corner-sharing OIn4 tetrahedra. Br1- is bonded in an L-shaped geometry to two equivalent In3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H3OF by Materials Project

H3OF crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two H3OF sheets oriented in the (0, 0, 1) direction. there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.04 Å. The H–F bond length is 1.43 Å. In the second H1+ site, H1+ is bonded in a linear geometry to one O2- and one F1- atom. The H–O bond length is 1.04 Å. The H–F bond length is 1.44 Å. O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. F1- is bonded in a trigonal planar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UIN by Materials Project

UNI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one UNI sheet oriented in the (0, 0, 1) direction. U4+ is bonded in a 4-coordinate geometry to four equivalent N3- and four equivalent I1- atoms. All U–N bond lengths are 2.26 Å. All U–I bond lengths are 3.40 Å. N3- is bonded to four equivalent U4+ atoms to form a mixture of corner and edge-sharing NU4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent U4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb2Se by Materials Project

Nb2Se crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Nb2Se sheet oriented in the (0, 0, 1) direction. there are four inequivalent Nb sites. In the first Nb site, Nb is bonded in a 3-coordinate geometry to three Se atoms. There are two shorter (2.73 Å) and one longer (2.83 Å) Nb–Se bond lengths. In the second Nb site, Nb is bonded to five Se atoms to form distorted edge-sharing NbSe5 trigonal bipyramids. There are a spread of Nb–Se bond distances ranging from 2.65–2.72 Å. In the third Nb site, Nb is bonded in a 2-coordinate geometry to two Se atoms. There are one shorter (2.83 Å) and one longer (2.93 Å) Nb–Se bond lengths. In the fourth Nb site, Nb is bonded in a distorted L-shaped geometry to two equivalent Se atoms. Both Nb–Se bond lengths are 2.65 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted hexagonal planar geometry to six Nb atoms. In the second Se site, Se is bonded in a 6-coordinate geometry to six Nb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiIN by Materials Project

TiNI crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiNI sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded in a 4-coordinate geometry to four equivalent N3- and two equivalent I1- atoms. There are two shorter (2.02 Å) and two longer (2.04 Å) Ti–N bond lengths. Both Ti–I bond lengths are 2.83 Å. N3- is bonded in a see-saw-like geometry to four equivalent Ti4+ atoms. I1- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiBrN by Materials Project

TiNBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiNBr sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to four equivalent N3- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing TiBr2N4 octahedra. The corner-sharing octahedral tilt angles are 23°. There are two shorter (2.01 Å) and two longer (2.02 Å) Ti–N bond lengths. Both Ti–Br bond lengths are 2.62 Å. N3- is bonded in a see-saw-like geometry to four equivalent Ti4+ atoms. Br1- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiNCl by Materials Project

TiNCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one TiNCl sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to four equivalent N3- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing TiN4Cl2 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two shorter (2.00 Å) and two longer (2.02 Å) Ti–N bond lengths. Both Ti–Cl bond lengths are 2.46 Å. N3- is bonded in a see-saw-like geometry to four equivalent Ti4+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlClO by Materials Project

AlOCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one AlOCl sheet oriented in the (0, 0, 1) direction. Al3+ is bonded to four equivalent O2- and two equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing AlCl2O4 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.88 Å) and two longer (2.00 Å) Al–O bond length. Both Al–Cl bond lengths are 2.31 Å. O2- is bonded to four equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing OAl4 tetrahedra. Cl1- is bonded in an L-shaped geometry to two equivalent Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Nb3Cl7 by Materials Project

Nb3Cl7 crystallizes in the orthorhombic Cmce space group. The structure is two-dimensional and consists of two Nb3Cl7 sheets oriented in the (1, 0, 0) direction. there are two inequivalent Nb+2.33+ sites. In the first Nb+2.33+ site, Nb+2.33+ is bonded in a square co-planar geometry to four Cl1- atoms. All Nb–Cl bond lengths are 2.45 Å. In the second Nb+2.33+ site, Nb+2.33+ is bonded to five Cl1- atoms to form corner-sharing NbCl5 square pyramids. There are a spread of Nb–Cl bond distances ranging from 2.46–2.67 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb+2.33+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb+2.33+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AuSe by Materials Project

AuSe crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two AuSe sheets oriented in the (1, 0, 0) direction. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Au–Se bond lengths are 2.53 Å. In the second Au2+ site, Au2+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Au–Se bond lengths are 2.44 Å. Se2- is bonded in a 3-coordinate geometry to three Au2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Ge4 by Materials Project

Li9Ge4 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Li9Ge4 sheets oriented in the (0, 0, 1) direction. there are five inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to two equivalent Li and six equivalent Ge atoms. Both Li–Li bond lengths are 2.80 Å. There are four shorter (2.84 Å) and two longer (2.85 Å) Li–Ge bond lengths. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Ge atoms. The Li–Li bond length is 2.73 Å. There are one shorter (2.72 Å) and two longer (2.73 Å) Li–Ge bond lengths. In the third Li site, Li is bonded in a 11-coordinate geometry to eight Li and six Ge atoms. There are a spread of Li–Li bond distances ranging from 2.72–2.81 Å. There are a spread of Li–Ge bond distances ranging from 3.03–3.23 Å. In the fourth Li site, Li is bonded to three equivalent Li and four Ge atoms to form distorted edge-sharing LiLi3Ge4 tetrahedra. There are a spread of Li–Ge bond distances ranging from 2.52–2.75 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to three equivalent Li and four Ge atoms. There are a spread of Li–Ge bond distances ranging from 2.63–2.90 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 7-coordinate geometry to ten Li atoms. In the second Ge site, Ge is bonded in a 11-coordinate geometry to ten Li and one Ge atom. The Ge–Ge bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuBr3 by Materials Project

PuBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PuBr3 sheets oriented in the (0, 1, 0) direction. Pu3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pu–Br bond distances ranging from 2.88–3.16 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pu3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Pu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdBr3 by Materials Project

NdBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NdBr3 sheets oriented in the (0, 1, 0) direction. Nd3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Nd–Br bond distances ranging from 2.92–3.18 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Nd3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmBr3 by Materials Project

SmBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two SmBr3 sheets oriented in the (0, 1, 0) direction. Sm3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sm–Br bond distances ranging from 2.88–3.18 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Sm3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Sm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PuI3 by Materials Project

PuI3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two PuI3 sheets oriented in the (0, 1, 0) direction. Pu3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Pu–I bond distances ranging from 3.11–3.44 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Pu3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent Pu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LaI3 by Materials Project

LaI3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two LaI3 sheets oriented in the (0, 1, 0) direction. La3+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of La–I bond distances ranging from 3.19–3.49 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent La3+ atoms. In the second I1- site, I1- is bonded in an L-shaped geometry to two equivalent La3+ atoms.

36 MATERIALS SCIENCE↗