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At least 1,657 records · Page 92
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DOE OSTI2020

Materials Data on Rb3Mn2Cl7 by Materials Project

Rb3Mn2Cl7 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two RbCl sheets oriented in the (0, 0, 1) direction and four RbMnCl3 sheets oriented in the (0, 0, 1) direction. In each RbCl sheet, Rb1+ is bonded in a square co-planar geometry to four equivalent Cl1- atoms. All Rb–Cl bond lengths are 3.43 Å. Cl1- is bonded in a square co-planar geometry to four equivalent Rb1+ atoms. In each RbMnCl3 sheet, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are four shorter (3.39 Å) and four longer (3.47 Å) Rb–Cl bond lengths. Mn2+ is bonded to five Cl1- atoms to form corner-sharing MnCl5 square pyramids. There are one shorter (2.42 Å) and four longer (2.47 Å) Mn–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one Mn2+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Mn2+ atoms.

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Materials Data on Y5Mg13Cu5 by Materials Project

Y5Cu5Mg13 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Y5Cu5Mg13 sheets oriented in the (0, 1, 0) direction. there are eight inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted linear geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.84 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.74 Å. In the fourth Mg site, Mg is bonded to four Cu atoms to form a mixture of distorted corner and edge-sharing MgCu4 tetrahedra. There are a spread of Mg–Cu bond distances ranging from 2.75–2.83 Å. In the fifth Mg site, Mg is bonded in a single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.76 Å. In the sixth Mg site, Mg is bonded in a distorted single-bond geometry to one Cu atom. The Mg–Cu bond length is 2.80 Å. In the seventh Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.73 Å. In the eighth Mg site, Mg is bonded in a distorted L-shaped geometry to two equivalent Cu atoms. Both Mg–Cu bond lengths are 2.80 Å. There are three inequivalent Y sites. In the first Y site, Y is bonded in a 3-coordinate geometry to three Cu atoms. There are two shorter (2.97 Å) and one longer (3.06 Å) Y–Cu bond lengths. In the second Y site, Y is bonded in a 5-coordinate geometry to five Cu atoms. There are one shorter (2.97 Å) and four longer (2.99 Å) Y–Cu bond lengths. In the third Y site, Y is bonded in a 4-coordinate geometry to four Cu atoms. There are two shorter (3.02 Å) and two longer (3.04 Å) Y–Cu bond lengths. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the second Cu site, Cu is bonded in a 9-coordinate geometry to five Mg and four Y atoms. In the third Cu site, Cu is bonded in a 9-coordinate geometry to six Mg and three Y atoms.

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Materials Data on HfBrN by Materials Project

HfNBr crystallizes in the orthorhombic Pmmn space group. The structure is two-dimensional and consists of one HfNBr sheet oriented in the (0, 0, 1) direction. Hf4+ is bonded in a 6-coordinate geometry to four equivalent N3- and two equivalent Br1- atoms. There are two shorter (2.13 Å) and two longer (2.14 Å) Hf–N bond lengths. Both Hf–Br bond lengths are 2.75 Å. N3- is bonded to four equivalent Hf4+ atoms to form a mixture of distorted edge and corner-sharing NHf4 tetrahedra. Br1- is bonded in an L-shaped geometry to two equivalent Hf4+ atoms.

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Materials Data on MoCl3 by Materials Project

MoCl3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two MoCl3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.40–2.50 Å. In the second Mo3+ site, Mo3+ is bonded to six Cl1- atoms to form edge-sharing MoCl6 octahedra. There are a spread of Mo–Cl bond distances ranging from 2.40–2.51 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two Mo3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two Mo3+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two Mo3+ atoms.

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Materials Data on Tb2B2C3 by Materials Project

Tb2B2C3 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of two Tb2B2C3 sheets oriented in the (0, 1, 0) direction. Tb3+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All Tb–C bond lengths are 2.56 Å. B3+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.54 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted single-bond geometry to four equivalent Tb3+, one B3+, and one C4- atom. The C–C bond length is 1.34 Å. In the second C4- site, C4- is bonded in a linear geometry to two equivalent C4- atoms.

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Materials Data on CsHg5Cl11 by Materials Project

CsHg5Cl11 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two CsHg5Cl11 sheets oriented in the (0, 1, 0) direction. Cs1+ is bonded in a distorted q6 geometry to ten Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.47–3.95 Å. There are two inequivalent Hg2+ sites. In the first 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 2.34–3.17 Å. In the second 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. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Cs1+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded to two equivalent Cs1+ and four equivalent Hg2+ atoms to form corner-sharing ClCs2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom.

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Materials Data on Bi2Pd by Materials Project

PdBi2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two PdBi2 sheets oriented in the (1, 0, 0) direction. Pd is bonded in a 9-coordinate geometry to two equivalent Pd and seven Bi atoms. Both Pd–Pd bond lengths are 2.89 Å. There are a spread of Pd–Bi bond distances ranging from 2.89–3.10 Å. There are two inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four equivalent Pd atoms. In the second Bi site, Bi is bonded in a 3-coordinate geometry to three equivalent Pd atoms.

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Materials Data on Ca3SiBr2 by Materials Project

Ca3SiBr2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3SiBr2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with three equivalent CaSi3Br tetrahedra and edges with six equivalent CaBr6 octahedra. There are a spread of Ca–Br bond distances ranging from 2.98–3.03 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and one Br1- atom to form CaSi3Br tetrahedra that share corners with three equivalent CaBr6 octahedra and corners with six equivalent CaSi3Br tetrahedra. The corner-sharing octahedra tilt angles range from 56–72°. All Ca–Si bond lengths are 2.93 Å. The Ca–Br bond length is 3.47 Å. In the third Ca2+ site, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. Si4- is bonded to six Ca2+ atoms to form distorted SiCa6 octahedra that share corners with three equivalent BrCa4 tetrahedra and edges with six equivalent SiCa6 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four Ca2+ atoms to form distorted BrCa4 tetrahedra that share corners with three equivalent SiCa6 octahedra and corners with six equivalent BrCa4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–76°. In the second Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Ca2+ atoms.

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Materials Data on Ca3SiBr2 by Materials Project

Ca3SiBr2 crystallizes in the monoclinic Cm space group. The structure is two-dimensional and consists of one Ca3SiBr2 sheet oriented in the (0, 0, 1) direction. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six Br1- atoms to form CaBr6 octahedra that share corners with three equivalent CaSi3Br tetrahedra and edges with six equivalent CaBr6 octahedra. There are a spread of Ca–Br bond distances ranging from 2.98–3.04 Å. In the second Ca2+ site, Ca2+ is bonded to three equivalent Si4- and one Br1- atom to form CaSi3Br tetrahedra that share corners with three equivalent CaBr6 octahedra and corners with six equivalent CaSi3Br tetrahedra. The corner-sharing octahedra tilt angles range from 58–62°. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. The Ca–Br bond length is 3.46 Å. In the third Ca2+ site, Ca2+ is bonded in a trigonal non-coplanar geometry to three equivalent Si4- atoms. There are two shorter (2.91 Å) and one longer (2.92 Å) Ca–Si bond lengths. Si4- is bonded to six Ca2+ atoms to form distorted SiCa6 octahedra that share corners with three equivalent BrCa4 tetrahedra and edges with six equivalent SiCa6 octahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted T-shaped geometry to three equivalent Ca2+ atoms. In the second Br1- site, Br1- is bonded to four Ca2+ atoms to form distorted BrCa4 tetrahedra that share corners with three equivalent SiCa6 octahedra and corners with six equivalent BrCa4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–67°.

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Materials Data on AgSe3I by Materials Project

AgSe3I crystallizes in the orthorhombic Pmna space group. The structure is two-dimensional and consists of one AgSe3I sheet oriented in the (1, 0, 0) direction. Ag1+ is bonded to two equivalent Se and two equivalent I1- atoms to form corner-sharing AgSe2I2 tetrahedra. Both Ag–Se bond lengths are 2.70 Å. Both Ag–I bond lengths are 2.87 Å. There are two inequivalent Se sites. In the first Se site, Se is bonded in a 1-coordinate geometry to one Ag1+ and one Se atom. The Se–Se bond length is 2.39 Å. In the second Se site, Se is bonded in a distorted rectangular see-saw-like geometry to two equivalent Se and two equivalent I1- atoms. Both Se–I bond lengths are 3.78 Å. I1- is bonded in a distorted bent 120 degrees geometry to two equivalent Ag1+ and two equivalent Se atoms.

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Materials Data on Bi by Materials Project

Bi crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one Bi sheet oriented in the (0, 1, 0) direction. Bi is bonded in a distorted square co-planar geometry to four equivalent Bi atoms. There are two shorter (3.08 Å) and two longer (3.23 Å) Bi–Bi bond lengths.

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Materials Data on UB2C by Materials Project

UB2C crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one UB2C sheet oriented in the (0, 1, 0) direction. U4+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent C4- atoms. All U–C bond lengths are 2.45 Å. B is bonded in a distorted single-bond geometry to one C4- atom. The B–C bond length is 1.52 Å. C4- is bonded to four equivalent U4+ and two equivalent B atoms to form a mixture of distorted edge and corner-sharing CU4B2 octahedra. The corner-sharing octahedral tilt angles are 39°.

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Materials Data on ErTe3 by Materials Project

ErTe3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of four ErTe3 sheets oriented in the (0, 1, 0) direction. Er3+ is bonded to five Te1- atoms to form a mixture of distorted edge and corner-sharing ErTe5 square pyramids. There are four shorter (3.01 Å) and one longer (3.17 Å) Er–Te bond lengths. There are three inequivalent Te1- sites. In the first Te1- site, Te1- is bonded in a 4-coordinate geometry to four equivalent Te1- atoms. All Te–Te bond lengths are 3.08 Å. In the second Te1- site, Te1- is bonded in a distorted square co-planar geometry to four equivalent Er3+ atoms. In the third Te1- site, Te1- is bonded in a distorted single-bond geometry to one Er3+ and four equivalent Te1- atoms.

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Materials Data on La4C2Br5 by Materials Project

La4C2Br5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two La4C2Br5 sheets oriented in the (0, 0, 1) direction. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to four equivalent C+3.50- and four Br1- atoms to form distorted LaC4Br4 hexagonal bipyramids that share corners with two equivalent LaC4Br4 hexagonal bipyramids, edges with three equivalent LaC4Br4 hexagonal bipyramids, edges with four equivalent LaCBr4 square pyramids, and faces with three equivalent LaC4Br4 hexagonal bipyramids. All La–C bond lengths are 2.74 Å. There are two shorter (3.12 Å) and two longer (3.20 Å) La–Br bond lengths. In the second La3+ site, La3+ is bonded to one C+3.50- and four equivalent Br1- atoms to form distorted LaCBr4 square pyramids that share edges with four equivalent LaC4Br4 hexagonal bipyramids and edges with two equivalent LaCBr4 square pyramids. The La–C bond length is 2.31 Å. All La–Br bond lengths are 3.06 Å. C+3.50- is bonded in a 6-coordinate geometry to five La3+ and one C+3.50- atom. The C–C bond length is 1.42 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 3-coordinate geometry to three La3+ atoms. In the second Br1- site, Br1- is bonded in a square co-planar geometry to four equivalent La3+ atoms.

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Materials Data on Bi2Pd by Materials Project

PdBi2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two PdBi2 sheets oriented in the (0, 0, 1) direction. Pd is bonded in a body-centered cubic geometry to eight equivalent Bi atoms. All Pd–Bi bond lengths are 3.00 Å. Bi is bonded in a 4-coordinate geometry to four equivalent Pd atoms.

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Materials Data on BiSe by Materials Project

BiSe crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two BiSe sheets oriented in the (0, 0, 1) direction. Bi2+ is bonded to five equivalent Se2- atoms to form a mixture of edge and corner-sharing BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.95–3.02 Å. Se2- is bonded to five equivalent Bi2+ atoms to form a mixture of distorted edge and corner-sharing SeBi5 square pyramids.

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Materials Data on AgAuCl4 by Materials Project

AgAuCl4 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two AgAuCl4 sheets oriented in the (1, 0, 0) direction. Au3+ is bonded in a square co-planar geometry to four Cl1- atoms. All Au–Cl bond lengths are 2.33 Å. Ag1+ is bonded to six Cl1- atoms to form distorted edge-sharing AgCl6 octahedra. There are a spread of Ag–Cl bond distances ranging from 2.68–3.07 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Au3+ and two equivalent Ag1+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to one Au3+ and one Ag1+ atom.

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Materials Data on Ca5Ir by Materials Project

Ca5Ir crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Ca5Ir sheets oriented in the (0, 0, 1) direction. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a bent 150 degrees geometry to two equivalent Ir atoms. There are one shorter (2.85 Å) and one longer (2.90 Å) Ca–Ir bond lengths. In the second Ca site, Ca is bonded in a single-bond geometry to one Ir atom. The Ca–Ir bond length is 3.16 Å. In the third Ca site, Ca is bonded in a water-like geometry to two equivalent Ir atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Ca–Ir bond lengths. Ir is bonded in a 8-coordinate geometry to eight Ca atoms.

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