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At least 1,621 records · Page 90
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DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiWCl6 by Materials Project

LiWCl6 crystallizes in the trigonal R3 space group. The structure is two-dimensional and consists of three LiWCl6 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share edges with three equivalent LiCl6 octahedra and edges with three equivalent WCl6 octahedra. There are three shorter (2.54 Å) and three longer (2.61 Å) Li–Cl bond lengths. In the second Li1+ site, Li1+ is bonded to six Cl1- atoms to form LiCl6 octahedra that share an edgeedge with one LiCl6 octahedra and edges with three WCl6 octahedra. There are a spread of Li–Cl bond distances ranging from 2.55–2.58 Å. There are two inequivalent W5+ sites. In the first W5+ site, W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with three LiCl6 octahedra. There are a spread of W–Cl bond distances ranging from 2.27–2.45 Å. In the second W5+ site, W5+ is bonded to six Cl1- atoms to form WCl6 octahedra that share edges with three equivalent LiCl6 octahedra. All W–Cl bond lengths are 2.35 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one W5+ atom. In the second Cl1- site, Cl1- is bonded in an L-shaped geometry to one Li1+ and one W5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one W5+ atom. In the sixth Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the seventh Cl1- site, Cl1- is bonded in a water-like geometry to one Li1+ and one W5+ atom. In the eighth Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two Li1+ and one W5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te3Pt2 by Materials Project

Pt2Te3 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two PtTe sheets oriented in the (0, 0, 1) direction and two PtTe2 sheets oriented in the (0, 0, 1) direction. In each PtTe sheet, Pt3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent Te2- atoms. All Pt–Te bond lengths are 2.64 Å. Te2- is bonded in a 3-coordinate geometry to three equivalent Pt3+ atoms. In each PtTe2 sheet, Pt3+ is bonded to six Te2- atoms to form edge-sharing PtTe6 octahedra. There are three shorter (2.71 Å) and three longer (2.73 Å) Pt–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Pt3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Pt3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on C3N4 by Materials Project

C3N4 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three C3N4 sheets oriented in the (0, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.46 Å) C–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 120 degrees geometry to two equivalent C4+ atoms. In the second N3- site, N3- is bonded in a trigonal planar geometry to three equivalent C4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaThBr6 by Materials Project

BaThBr6 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of two BaThBr6 sheets oriented in the (0, 0, 1) direction. Ba2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Ba–Br bond distances ranging from 3.14–3.41 Å. Th4+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Th–Br bond distances ranging from 2.97–3.05 Å. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Th4+ atom. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Ba2+ atoms. In the third Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Th4+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Th4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tb10B7C10 by Materials Project

Tb10B7C10 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two Tb10B7C10 sheets oriented in the (0, 0, 1) direction. there are ten inequivalent Tb+3.10+ sites. In the first Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.53–2.67 Å. In the second Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 3–90°. There are a spread of Tb–C bond distances ranging from 2.32–2.64 Å. In the third Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Tb–C bond distances ranging from 2.32–2.60 Å. In the fourth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.52–2.69 Å. In the fifth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Tb–C bond distances ranging from 2.31–2.59 Å. In the sixth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share a cornercorner with one TbC6 octahedra, corners with four TbC5 square pyramids, and edges with eight TbC5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are a spread of Tb–C bond distances ranging from 2.50–2.59 Å. In the seventh Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.52–2.69 Å. In the eighth Tb+3.10+ site, Tb+3.10+ is bonded to six C4- atoms to form a mixture of corner and edge-sharing TbC6 octahedra. There are a spread of Tb–C bond distances ranging from 2.53–2.85 Å. In the ninth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with four TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. There are a spread of Tb–C bond distances ranging from 2.51–2.69 Å. In the tenth Tb+3.10+ site, Tb+3.10+ is bonded to five C4- atoms to form TbC5 square pyramids that share corners with two equivalent TbC6 octahedra, corners with three TbC5 square pyramids, an edgeedge with one TbC6 octahedra, and edges with seven TbC5 square pyramids. The corner-sharing octahedra tilt angles range from 4–90°. There are a spread of Tb–C bond distances ranging from 2.31–2.64 Å. There are eight inequivalent B+1.29+ sites. In the first B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. In the second B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. In the third B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.47 Å. In the fourth B+1.29+ site, B+1.29+ is bonded in a linear geometry to two equivalent C4- atoms. Both B–C bond lengths are 1.47 Å. In the fifth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.49 Å. In the sixth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. In the seventh B+1.29+ site, B+1.29+ is bonded in a linear geometry to two C4- atoms. Both B–C bond lengths are 1.47 Å. In the eighth B+1.29+ site, B+1.29+ is bonded in a single-bond geometry to one C4- atom. The B–C bond length is 1.48 Å. There are ten inequivalent C4- sites. In the first C4- site, C4- is bonded to six Tb+3.10+ atoms to form a mixture of corner and edge-sharing CTb6 octahedra. The corner-sharing octahedra tilt angles range from 0–88°. In the second C4- site, C4- is bonded in a 6-coordinate geometry to five Tb+3.10+ and one B+1.29+ atom. In the third C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CTb5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the fourth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with five CTb6 octahedra and edges with six CTb5B octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the fifth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with seven CTb6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. In the sixth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with six CTb6 octahedra. The corner-sharing octahedra tilt angles range from 6–9°. In the seventh C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with six CTb6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. In the eighth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form distorted CTb5B octahedra that share corners with four CTb5B octahedra and edges with seven CTb6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. In the ninth C4- site, C4- is bonded to five Tb+3.10+ and one B+1.29+ atom to form a mixture of distorted corner and edge-sharing CTb5B octahedra. The corner-sharing octahedra tilt angles range from 4–88°. In the tenth C4- site, C4- is bonded in a 6-coordinate geometry to five Tb+3.10+ and one B+1.29+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgCl by Materials Project

AgCl crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two AgCl sheets oriented in the (0, 1, 0) direction. Ag1+ is bonded in a 5-coordinate geometry to five equivalent Cl1- atoms. There are four shorter (2.75 Å) and one longer (3.02 Å) Ag–Cl bond lengths. Cl1- is bonded in a 5-coordinate geometry to five equivalent Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCl by Materials Project

TlCl crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two TlCl sheets oriented in the (0, 1, 0) direction. Tl1+ is bonded to five equivalent Cl1- atoms to form a mixture of distorted edge and corner-sharing TlCl5 square pyramids. There are one shorter (3.01 Å) and four longer (3.26 Å) Tl–Cl bond lengths. Cl1- is bonded to five equivalent Tl1+ atoms to form a mixture of distorted edge and corner-sharing ClTl5 square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on ZnI2 by Materials Project

ZnI2 crystallizes in the hexagonal P6/mmm space group. The structure is two-dimensional and consists of one I sheet oriented in the (0, 0, 1) direction and one zinc molecule. In the I sheet, I1- is bonded in a distorted trigonal planar geometry to three equivalent I1- atoms. All I–I bond lengths are 3.22 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgCl2 by Materials Project

MgCl2 crystallizes in the orthorhombic Pmma space group. The structure is two-dimensional and consists of one MgCl2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six Cl1- atoms to form a mixture of edge, face, and corner-sharing MgCl6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two shorter (2.38 Å) and four longer (2.67 Å) Mg–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in an L-shaped geometry to two equivalent Mg2+ atoms. In the second Cl1- site, Cl1- is bonded in a 4-coordinate geometry to four equivalent Mg2+ atoms.

36 MATERIALS SCIENCE↗