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At least 1,027 records · Page 57
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DOE OSTI2020

Materials Data on H10SO8 by Materials Project

H10SO8 crystallizes in the tetragonal P-42_1c space group. The structure is three-dimensional. there are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two equivalent O2- atoms. Both H–O bond lengths are 1.21 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.65 Å) H–O bond length. In the third 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 (1.69 Å) H–O bond length. S6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All S–O bond lengths are 1.49 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two H1+ and one S6+ atom.

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Materials Data on HgHClO4 by Materials Project

HgHO4Cl crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of two HgHO4Cl ribbons oriented in the (0, 1, 0) direction. Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.11 Å. H is bonded in a single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. There are three inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Hg and one H atom. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.50 Å. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one H and one Cl atom. The O–Cl bond length is 1.52 Å. Cl is bonded in a trigonal non-coplanar geometry to three O atoms.

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Materials Data on IBr by Materials Project

IBr crystallizes in the orthorhombic Cmcm space group. The structure is one-dimensional and consists of two IBr ribbons oriented in the (0, 0, 1) direction. I is bonded in a linear geometry to two equivalent Br atoms. Both I–Br bond lengths are 2.73 Å. Br is bonded in a water-like geometry to two equivalent I atoms.

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Materials Data on AuCN by Materials Project

AuCN crystallizes in the hexagonal P6mm space group. The structure is one-dimensional and consists of one AuCN ribbon oriented in the (0, 0, 1) direction. Au1- is bonded in a linear geometry to one C4+ and one N3- atom. The Au–C bond length is 1.94 Å. The Au–N bond length is 2.00 Å. C4+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Au1- and one C4+ atom.

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Materials Data on KrF2 by Materials Project

KrF2 is Cyanogen Chloride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is zero-dimensional and consists of two KrF2 clusters. Kr is bonded in a linear geometry to two equivalent F atoms. Both Kr–F bond lengths are 1.94 Å. F is bonded in a single-bond geometry to one Kr atom.

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Materials Data on CuCN by Materials Project

CuCN crystallizes in the trigonal R3m space group. The structure is one-dimensional and consists of three CuCN ribbons oriented in the (0, 0, 1) direction. Cu1+ is bonded in a linear geometry to one C2+ and one N3- atom. The Cu–C bond length is 1.82 Å. The Cu–N bond length is 1.82 Å. C2+ is bonded in a linear geometry to one Cu1+ and one N3- atom. The C–N bond length is 1.17 Å. N3- is bonded in a linear geometry to one Cu1+ and one C2+ atom.

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Materials Data on Fe4N by Materials Project

Fe4N crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a linear geometry to four equivalent Fe and two equivalent N atoms. All Fe–Fe bond lengths are 2.60 Å. Both Fe–N bond lengths are 1.84 Å. In the second Fe site, Fe is bonded to twelve equivalent Fe atoms to form FeFe12 cuboctahedra that share corners with twelve equivalent FeFe12 cuboctahedra, faces with six equivalent FeFe12 cuboctahedra, and faces with eight equivalent NFe6 octahedra. N is bonded to six equivalent Fe atoms to form NFe6 octahedra that share corners with six equivalent NFe6 octahedra and faces with eight equivalent FeFe12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.

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Materials Data on HgO by Materials Project

HgO crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.06 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.06 Å. In the third Hg2+ site, Hg2+ is bonded in a distorted linear geometry to six O2- atoms. There are a spread of Hg–O bond distances ranging from 2.07–2.99 Å. In the fourth Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.07 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to three Hg2+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to two Hg2+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to four Hg2+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to three Hg2+ atoms.

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Materials Data on HgO2 by Materials Project

HgO2 crystallizes in the orthorhombic Pbca space group. The structure is one-dimensional and consists of four HgO2 ribbons oriented in the (1, 0, 0) direction. Hg is bonded in a linear geometry to two equivalent O atoms. Both Hg–O bond lengths are 2.13 Å. O is bonded in a 2-coordinate geometry to one Hg and one O atom. The O–O bond length is 1.48 Å.

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Materials Data on S2XeNO4F3 by Materials Project

XeNS2O4F3 is alpha-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four XeNS2O4F3 clusters. Xe is bonded in a linear geometry to one N and one F atom. The Xe–N bond length is 2.28 Å. The Xe–F bond length is 2.07 Å. N is bonded in a trigonal planar geometry to one Xe and two S atoms. Both N–S bond lengths are 1.65 Å. There are two inequivalent S sites. In the first S site, S is bonded to one N, two O, and one F atom to form corner-sharing SNO2F tetrahedra. Both S–O bond lengths are 1.42 Å. The S–F bond length is 1.60 Å. In the second S site, S is bonded to one N, two O, and one F atom to form corner-sharing SNO2F tetrahedra. Both S–O bond lengths are 1.43 Å. The S–F bond length is 1.59 Å. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one S atom. In the second O site, O is bonded in a single-bond geometry to one S atom. In the third O site, O is bonded in a single-bond geometry to one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. There are three inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Xe atom. In the second F site, F is bonded in a single-bond geometry to one S atom. In the third F site, F is bonded in a single-bond geometry to one S atom.

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Materials Data on CdHg2SO6 by Materials Project

Hg2CdSO6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.07 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two O2- atoms. There are one shorter (2.05 Å) and one longer (2.08 Å) Hg–O bond lengths. Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with three equivalent SO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.29–2.49 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with three equivalent CdO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and one S6+ atom. In the second O2- site, O2- is bonded to two Hg2+ and two equivalent Cd2+ atoms to form edge-sharing OCd2Hg2 tetrahedra. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Cd2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to two Hg2+ and one Cd2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one S6+ atom.

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Materials Data on Li3BN2 by Materials Project

Li3BN2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.99 Å. In the second Li1+ site, Li1+ is bonded to four equivalent N3- atoms to form a mixture of edge and corner-sharing LiN4 tetrahedra. There are two shorter (2.10 Å) and two longer (2.17 Å) Li–N bond lengths. B3+ is bonded in a linear geometry to two equivalent N3- atoms. Both B–N bond lengths are 1.35 Å. N3- is bonded in a 6-coordinate geometry to five Li1+ and one B3+ atom.

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Materials Data on Cu4H3C2N5 by Materials Project

Cu4C2N5H3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted linear geometry to three N3- atoms. There are two shorter (1.91 Å) and one longer (2.58 Å) Cu–N bond lengths. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.85 Å) and one longer (1.95 Å) Cu–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.20 Å) and one longer (1.29 Å) C–N bond length. There are five inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted tetrahedral geometry to one Cu1+ and three equivalent H1+ atoms. All N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to three equivalent Cu1+ and one C4+ atom to form distorted corner-sharing NCu3C tetrahedra. In the third N3- site, N3- is bonded in a single-bond geometry to three equivalent Cu1+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a linear geometry to one Cu1+ and one C4+ atom. In the fifth N3- site, N3- is bonded to three equivalent Cu1+ and one C4+ atom to form distorted corner-sharing NCu3C tetrahedra. H1+ is bonded in a single-bond geometry to one N3- atom.

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Materials Data on Sr3Li3(NiN)4 by Materials Project

Li3Sr3(NiN)4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded in a linear geometry to two equivalent N atoms. Both Li–N bond lengths are 2.03 Å. In the second Li site, Li is bonded in a linear geometry to two equivalent N atoms. Both Li–N bond lengths are 2.03 Å. There are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 3-coordinate geometry to three N atoms. There are two shorter (2.65 Å) and one longer (2.71 Å) Sr–N bond lengths. In the second Sr site, Sr is bonded in a square co-planar geometry to four equivalent N atoms. All Sr–N bond lengths are 2.82 Å. Ni is bonded in a linear geometry to two N atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) Ni–N bond length. There are two inequivalent N sites. In the first N site, N is bonded to four Sr and two equivalent Ni atoms to form a mixture of distorted edge and corner-sharing NSr4Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. In the second N site, N is bonded to three Li, one Sr, and two equivalent Ni atoms to form distorted corner-sharing NSrLi3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°.

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Materials Data on Bi by Materials Project

Bi crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of two Bi ribbons oriented in the (0, 0, 1) direction. Bi is bonded in a linear geometry to two equivalent Bi atoms. Both Bi–Bi bond lengths are 2.86 Å.

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Materials Data on TlAu(CN)2 by Materials Project

AuTl(CN)2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are three inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a linear geometry to two C3+ atoms. Both Au–C bond lengths are 2.00 Å. In the second Au1- site, Au1- is bonded in a distorted linear geometry to two C3+ atoms. Both Au–C bond lengths are 2.00 Å. In the third Au1- site, Au1- is bonded in a linear geometry to two C3+ atoms. Both Au–C bond lengths are 2.00 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.83–3.45 Å. In the second Tl1+ site, Tl1+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of Tl–N bond distances ranging from 2.88–3.21 Å. There are six inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. In the second C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.17 Å. In the third C3+ site, C3+ is bonded in a single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the fourth C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the fifth C3+ site, C3+ is bonded in a single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. In the sixth C3+ site, C3+ is bonded in a distorted single-bond geometry to one Au1- and one N3- atom. The C–N bond length is 1.18 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C3+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C3+ atom. In the fourth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the fifth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom. In the sixth N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C3+ atom.

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Materials Data on B13C2 by Materials Project

B13C2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are three inequivalent B sites. In the first B site, B is bonded in a linear geometry to two equivalent C atoms. Both B–C bond lengths are 1.44 Å. In the second B site, B is bonded in a single-bond geometry to three equivalent B and one C atom. There is one shorter (1.79 Å) and two longer (1.82 Å) B–B bond length. The B–C bond length is 1.61 Å. In the third B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and two longer (1.79 Å) B–B bond length. C is bonded to four B atoms to form corner-sharing CB4 trigonal pyramids.

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Materials Data on Ce2Si7Rh15 by Materials Project

Ce2Rh15Si7 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a linear geometry to six Rh atoms. There are two shorter (2.46 Å) and four longer (3.31 Å) Ce–Rh bond lengths. In the second Ce site, Ce is bonded in a distorted cuboctahedral geometry to twelve equivalent Rh atoms. All Ce–Rh bond lengths are 3.00 Å. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 2-coordinate geometry to two Ce and four Si atoms. There are two shorter (2.41 Å) and two longer (2.64 Å) Rh–Si bond lengths. In the second Rh site, Rh is bonded in a distorted single-bond geometry to one Ce and four equivalent Si atoms. All Rh–Si bond lengths are 2.69 Å. In the third Rh site, Rh is bonded in a 2-coordinate geometry to four Si atoms. There are two shorter (2.36 Å) and two longer (2.54 Å) Rh–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to nine Rh atoms. In the second Si site, Si is bonded in a 10-coordinate geometry to eight Rh atoms.

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