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At least 1,369 records · Page 76
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DOE OSTI2020

Materials Data on Bi2TeO5 by Materials Project

Bi2TeO5 crystallizes in the orthorhombic Aem2 space group. The structure is two-dimensional and consists of one Bi2TeO5 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.21–2.79 Å. In the second Bi3+ site, Bi3+ is bonded in a distorted square pyramidal geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.09–2.46 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–3.07 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–1.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to four Bi3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Bi3+ and one Te4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Bi3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded to four equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Bi3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of distorted edge and corner-sharing OBi4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y6C2I7 by Materials Project

Y6C2I7 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Y6C2I7 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Y sites. In the first Y site, Y is bonded in a 5-coordinate geometry to one C and four I atoms. The Y–C bond length is 2.37 Å. There are two shorter (3.03 Å) and two longer (3.07 Å) Y–I bond lengths. In the second Y site, Y is bonded to three equivalent C and three I atoms to form distorted edge-sharing YC3I3 octahedra. There are one shorter (2.57 Å) and two longer (2.65 Å) Y–C bond lengths. There are two shorter (3.17 Å) and one longer (3.31 Å) Y–I bond lengths. In the third Y site, Y is bonded in a 6-coordinate geometry to two equivalent C and four I atoms. Both Y–C bond lengths are 2.53 Å. There are a spread of Y–I bond distances ranging from 3.00–3.33 Å. C is bonded to six Y atoms to form edge-sharing CY6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the second I site, I is bonded in a 3-coordinate geometry to three Y atoms. In the third I site, I is bonded in a distorted rectangular see-saw-like geometry to four equivalent Y atoms. In the fourth I site, I is bonded in a 3-coordinate geometry to three Y atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Zr2Au by Materials Project

Zr2Au crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two Zr2Au sheets oriented in the (0, 0, 1) direction. Zr is bonded in a 12-coordinate geometry to four equivalent Au atoms. All Zr–Au bond lengths are 3.01 Å. Au is bonded in a body-centered cubic geometry to eight equivalent Zr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MoN by Materials Project

MoN crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one MoN sheet oriented in the (0, 0, 1) direction. Mo3+ is bonded in a 6-coordinate geometry to six equivalent N3- atoms. All Mo–N bond lengths are 2.32 Å. N3- is bonded in a 9-coordinate geometry to six equivalent Mo3+ and three equivalent N3- atoms. All N–N bond lengths are 1.96 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaH4SO6 by Materials Project

CaH4SO6 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two CaH4SO6 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 2.37–2.62 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 0.98 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. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.49 Å) and two longer (1.50 Å) S–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 S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ca2+ and one S6+ 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 OSTI2017

Materials Data on LiBH by Materials Project

LiBH crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two LiBH sheets oriented in the (0, 1, 0) direction. Li is bonded in a 3-coordinate geometry to three equivalent H atoms. There are two shorter (1.94 Å) and one longer (2.07 Å) Li–H bond lengths. B is bonded in a distorted single-bond geometry to one H atom. The B–H bond length is 1.28 Å. H is bonded to three equivalent Li and one B atom to form corner-sharing HLi3B trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHO by Materials Project

LiOH crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LiOH sheet oriented in the (0, 0, 1) direction. Li1+ is bonded to four equivalent O2- atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. All Li–O bond lengths are 1.99 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to four equivalent Li1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaHO by Materials Project

NaOH crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NaOH sheets oriented in the (0, 1, 0) direction. Na1+ is bonded to five equivalent O2- atoms to form a mixture of edge and corner-sharing NaO5 square pyramids. There are one shorter (2.33 Å) and four longer (2.44 Å) Na–O bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted single-bond geometry to five equivalent Na1+ and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2H10SO5 by Materials Project

Na2H10SO5 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Na2H10SO5 sheets oriented in the (0, 1, 0) direction. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form corner-sharing NaO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are four shorter (2.38 Å) and two longer (2.47 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to one S2- and four equivalent O2- atoms. The Na–S bond length is 2.95 Å. All Na–O bond lengths are 2.40 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 1.00 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. S2- is bonded in a single-bond geometry to one Na1+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
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.

36 MATERIALS SCIENCE↗
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↗