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At least 1,387 records · Page 77
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DOE OSTI2020

Materials Data on Mn3As by Materials Project

Mn3As crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Mn3As sheets oriented in the (0, 1, 0) direction. there are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted L-shaped geometry to two equivalent As atoms. Both Mn–As bond lengths are 2.45 Å. In the second Mn site, Mn is bonded in a 2-coordinate geometry to two equivalent As atoms. Both Mn–As bond lengths are 2.49 Å. In the third Mn site, Mn is bonded to five equivalent As atoms to form a mixture of distorted edge and corner-sharing MnAs5 square pyramids. There are one shorter (2.49 Å) and four longer (2.61 Å) Mn–As bond lengths. As is bonded in a 9-coordinate geometry to nine Mn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnF4 by Materials Project

SnF4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two SnF4 sheets oriented in the (0, 0, 1) direction. Sn4+ is bonded to six F1- atoms to form corner-sharing SnF6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.91 Å) and four longer (2.08 Å) Sn–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sn4+ atom. In the second F1- site, F1- is bonded in a linear geometry to two equivalent Sn4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UBr4 by Materials Project

UBr4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one UBr4 sheet oriented in the (0, 0, 1) direction. U4+ is bonded to seven Br1- atoms to form edge-sharing UBr7 pentagonal bipyramids. There are a spread of U–Br bond distances ranging from 2.66–3.03 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a single-bond geometry to one U4+ atom. In the second Br1- site, Br1- is bonded in a water-like geometry to two equivalent U4+ atoms. In the third Br1- site, Br1- is bonded in a water-like geometry to two equivalent U4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SnI2 by Materials Project

SnI2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one SnI2 sheet oriented in the (2, 0, 1) direction. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded to six I1- atoms to form SnI6 octahedra that share corners with four equivalent SnI5 square pyramids and edges with two equivalent SnI6 octahedra. There are four shorter (3.19 Å) and two longer (3.26 Å) Sn–I bond lengths. In the second Sn2+ site, Sn2+ is bonded to five I1- atoms to form SnI5 square pyramids that share corners with two equivalent SnI6 octahedra and edges with four equivalent SnI5 square pyramids. The corner-sharing octahedral tilt angles are 64°. There are a spread of Sn–I bond distances ranging from 3.04–3.27 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Sn2+ atoms. In the third I1- site, I1- is bonded in an L-shaped geometry to two equivalent Sn2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrI2 by Materials Project

I2Cr crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one I2Cr sheet oriented in the (0, 0, 1) direction. Cr2+ is bonded to six equivalent I1- atoms to form edge-sharing CrI6 octahedra. There are four shorter (2.74 Å) and two longer (3.37 Å) Cr–I bond lengths. I1- is bonded in a 3-coordinate geometry to three equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LuSBr by Materials Project

LuSBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one LuSBr sheet oriented in the (0, 0, 1) direction. Lu3+ is bonded to four equivalent S2- and two equivalent Br1- atoms to form a mixture of edge and corner-sharing LuS4Br2 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.67 Å) and two longer (2.69 Å) Lu–S bond lengths. Both Lu–Br bond lengths are 2.77 Å. S2- is bonded in a rectangular see-saw-like geometry to four equivalent Lu3+ atoms. Br1- is bonded in an L-shaped geometry to two equivalent Lu3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AsO2 by Materials Project

AsO2 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two AsO2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three O atoms. There is two shorter (1.84 Å) and one longer (1.86 Å) As–O bond length. In the second As site, As is bonded in a tetrahedral geometry to four O atoms. There are a spread of As–O bond distances ranging from 1.66–1.76 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one As atom. In the second O site, O is bonded in a bent 120 degrees geometry to two As atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two As atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlHg5Cl11 by Materials Project

Hg5TlCl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two Hg5TlCl11 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six Cl1- atoms. There are two shorter (2.33 Å) and four longer (3.37 Å) Hg–Cl bond lengths. In the second Hg2+ site, Hg2+ is bonded in a 2-coordinate geometry to three Cl1- atoms. There are a spread of Hg–Cl bond distances ranging from 2.34–3.15 Å. Tl1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.34–3.85 Å. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four equivalent Hg2+ and two equivalent Tl1+ atoms to form corner-sharing ClTl2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to two Hg2+ and one Tl1+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ and one Tl1+ atom. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AlPd5I2 by Materials Project

Pd5AlI2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Pd5AlI2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 4-coordinate geometry to two equivalent Pd, two equivalent Al, and two equivalent I atoms. Both Pd–Pd bond lengths are 2.71 Å. Both Pd–Al bond lengths are 2.71 Å. Both Pd–I bond lengths are 2.77 Å. In the second Pd site, Pd is bonded to eight equivalent Pd and four equivalent Al atoms to form PdAl4Pd8 cuboctahedra that share corners with four equivalent PdAl4Pd8 cuboctahedra, faces with four equivalent PdAl4Pd8 cuboctahedra, and faces with four equivalent AlPd12 cuboctahedra. All Pd–Al bond lengths are 2.90 Å. Al is bonded to twelve Pd atoms to form AlPd12 cuboctahedra that share corners with four equivalent AlPd12 cuboctahedra, faces with four equivalent PdAl4Pd8 cuboctahedra, and faces with four equivalent AlPd12 cuboctahedra. I is bonded in a 4-coordinate geometry to four equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TmIO by Materials Project

TmOI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one TmOI sheet oriented in the (0, 0, 1) direction. Tm3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent I1- atoms. All Tm–O bond lengths are 2.22 Å. All Tm–I bond lengths are 3.35 Å. O2- is bonded to four equivalent Tm3+ atoms to form a mixture of distorted edge and corner-sharing OTm4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Tm3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZrCl by Materials Project

ZrCl crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two ZrCl sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 3-coordinate geometry to three equivalent Cl atoms. All Zr–Cl bond lengths are 2.65 Å. Cl is bonded in a 3-coordinate geometry to three equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GaTeCl by Materials Project

GaTeCl crystallizes in the orthorhombic Pnnm space group. The structure is two-dimensional and consists of two GaTeCl sheets oriented in the (0, 0, 1) direction. Ga3+ is bonded to three equivalent Te2- and one Cl1- atom to form distorted corner-sharing GaTe3Cl tetrahedra. There are one shorter (2.67 Å) and two longer (2.69 Å) Ga–Te bond lengths. The Ga–Cl bond length is 2.20 Å. Te2- is bonded in a 5-coordinate geometry to three equivalent Ga3+ and two equivalent Cl1- atoms. Both Te–Cl bond lengths are 3.84 Å. Cl1- is bonded in a single-bond geometry to one Ga3+ and two equivalent Te2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaSO2 by Materials Project

NaSO2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one NaSO2 sheet oriented in the (0, 1, 0) direction. Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.48 Å. S is bonded in a water-like geometry to two O atoms. There is one shorter (1.52 Å) and one longer (1.53 Å) S–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two equivalent Na and one S atom. In the second O site, O is bonded in a rectangular see-saw-like geometry to three equivalent Na and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on Sc7Cl10 by Materials Project

Sc7Cl10 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sc7Cl10 sheet oriented in the (2, 0, -1) direction. there are four inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to three Cl atoms. There are one shorter (2.68 Å) and two longer (2.71 Å) Sc–Cl bond lengths. In the second Sc site, Sc is bonded in a 4-coordinate geometry to four Cl atoms. There are two shorter (2.57 Å) and two longer (2.64 Å) Sc–Cl bond lengths. In the third Sc site, Sc is bonded in a distorted rectangular see-saw-like geometry to four Cl atoms. There are a spread of Sc–Cl bond distances ranging from 2.45–2.63 Å. In the fourth Sc site, Sc is bonded to six Cl atoms to form edge-sharing ScCl6 octahedra. There are four shorter (2.51 Å) and two longer (2.61 Å) Sc–Cl bond lengths. There are five inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the second Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the third Cl site, Cl is bonded in an L-shaped geometry to two equivalent Sc atoms. In the fourth Cl site, Cl is bonded in a distorted T-shaped geometry to three Sc atoms. In the fifth Cl site, Cl is bonded in a 3-coordinate geometry to three Sc atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UBrO2 by Materials Project

UO2Br crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two UO2Br sheets oriented in the (0, 1, 0) direction. U5+ is bonded to five O2- and two equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing UBr2O5 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 2.07–2.31 Å. Both U–Br bond lengths are 2.97 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent U5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent U5+ atoms. Br1- is bonded in a 2-coordinate geometry to two equivalent U5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Pb3 by Materials Project

Li8Pb3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Li8Pb3 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Li sites. In the first Li site, Li is bonded to three equivalent Li and four Pb atoms to form distorted LiLi3Pb4 tetrahedra that share corners with four LiLi3Pb4 tetrahedra, edges with nine LiLi3Pb4 tetrahedra, and faces with three equivalent LiLi4Pb4 tetrahedra. All Li–Li bond lengths are 2.90 Å. There are one shorter (2.86 Å) and three longer (2.92 Å) Li–Pb bond lengths. In the second Li site, Li is bonded in a distorted trigonal non-coplanar geometry to one Li and three equivalent Pb atoms. The Li–Li bond length is 3.04 Å. All Li–Pb bond lengths are 2.98 Å. In the third Li site, Li is bonded to four equivalent Li and four Pb atoms to form a mixture of distorted edge, face, and corner-sharing LiLi4Pb4 tetrahedra. There are one shorter (2.86 Å) and three longer (2.93 Å) Li–Li bond lengths. There are three shorter (2.90 Å) and one longer (2.91 Å) Li–Pb bond lengths. In the fourth Li site, Li is bonded in a 10-coordinate geometry to eight Li and six Pb atoms. There are a spread of Li–Pb bond distances ranging from 3.34–3.37 Å. There are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 7-coordinate geometry to ten Li atoms. In the second Pb site, Pb is bonded in a body-centered cubic geometry to fourteen Li atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ErSCl by Materials Project

ErSCl crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one ErSCl sheet oriented in the (0, 0, 1) direction. Er3+ is bonded to four equivalent S2- and two equivalent Cl1- atoms to form a mixture of edge and corner-sharing ErS4Cl2 octahedra. The corner-sharing octahedral tilt angles are 18°. There are two shorter (2.70 Å) and two longer (2.73 Å) Er–S bond lengths. Both Er–Cl bond lengths are 2.65 Å. S2- is bonded in a rectangular see-saw-like geometry to four equivalent Er3+ atoms. Cl1- is bonded in an L-shaped geometry to two equivalent Er3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2PbO2 by Materials Project

Na2PbO2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two Na2PbO2 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.33 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.45–2.75 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form edge-sharing NaO6 octahedra. There are a spread of Na–O bond distances ranging from 2.41–2.77 Å. Pb2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.15–2.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four Na1+ and two equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing ONa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the second O2- site, O2- is bonded to five Na1+ and one Pb2+ atom to form distorted ONa5Pb octahedra that share corners with three ONa5Pb octahedra and edges with nine ONa4Pb2 octahedra. The corner-sharing octahedra tilt angles range from 2–8°.

36 MATERIALS SCIENCE↗