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At least 1,423 records · Page 79
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DOE OSTI2020

Materials Data on AgH2ClO5 by Materials Project

AgH2O5Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two AgH2O5Cl sheets oriented in the (0, 0, 1) direction. Ag is bonded in a 7-coordinate geometry to five O atoms. There are a spread of Ag–O bond distances ranging from 2.44–2.76 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are five inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two equivalent Ag and two H atoms. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the third O site, O is bonded in a 1-coordinate geometry to one Ag and one Cl atom. The O–Cl bond length is 1.47 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ag and one Cl atom. The O–Cl bond length is 1.48 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ag and one Cl atom. The O–Cl bond length is 1.47 Å. Cl is bonded in a tetrahedral geometry to four O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta2H by Materials Project

Ta2H crystallizes in the orthorhombic C222 space group. The structure is two-dimensional and consists of one Ta2H sheet oriented in the (0, 0, 1) direction. Ta is bonded in a water-like geometry to two equivalent H atoms. Both Ta–H bond lengths are 1.94 Å. H is bonded to four equivalent Ta atoms to form distorted corner-sharing HTa4 tetrahedra.

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DOE OSTI2020

Materials Data on CaAsH5O6 by Materials Project

CaAsH5O6 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two CaAsH5O6 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.01 Å. As5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of As–O bond distances ranging from 1.70–1.79 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.65 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+, one As5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ca2+, one As5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PdSe2 by Materials Project

PdSe2 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two PdSe2 sheets oriented in the (0, 0, 1) direction. Pd4+ is bonded in a square co-planar geometry to four equivalent Se2- atoms. All Pd–Se bond lengths are 2.47 Å. Se2- is bonded in a 3-coordinate geometry to two equivalent Pd4+ and one Se2- atom. The Se–Se bond length is 2.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaH3O2 by Materials Project

NaOHH2O crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two NaOHH2O sheets oriented in the (0, 0, 1) direction. Na1+ is bonded in a 3-coordinate geometry to two H1+ and four O2- atoms. There are one shorter (2.45 Å) and one longer (2.60 Å) Na–H bond lengths. There are a spread of Na–O bond distances ranging from 2.33–2.42 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.02 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Na1+ and one O2- atom. The H–O bond length is 1.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Na1+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaHI by Materials Project

CaHI crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one CaHI sheet oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 4-coordinate geometry to four equivalent H1- and four equivalent I1- atoms. All Ca–H bond lengths are 2.35 Å. All Ca–I bond lengths are 3.27 Å. H1- is bonded to four equivalent Ca2+ atoms to form a mixture of corner and edge-sharing HCa4 tetrahedra. I1- is bonded in a 4-coordinate geometry to four equivalent Ca2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Materials Data on H3SO4F by Materials Project

HFH2SO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two HFH2SO4 sheets oriented in the (0, 0, 1) direction. there are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.53 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is one shorter (1.44 Å) and two longer (1.46 Å) S–O bond length. The S–F bond length is 1.61 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one H1+ and one S6+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. F1- is bonded in a single-bond geometry to one S6+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH4SeO6 by Materials Project

CaH4SeO6 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaH4SeO6 sheets oriented in the (0, 1, 0) direction. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.76 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.67 Å) and two longer (1.68 Å) Se–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one Se6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ca2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Pd by Materials Project

Zr2Pd crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Zr2Pd sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 4-coordinate geometry to four equivalent Pd atoms. All Zr–Pd bond lengths are 2.92 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.

36 MATERIALS SCIENCE↗
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.

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