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At least 883 records · Page 49
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DOE OSTI2020

Materials Data on Na5CoSO2 by Materials Project

Na5CoSO2 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a linear geometry to four equivalent S2- and two equivalent O2- atoms. All Na–S bond lengths are 3.26 Å. Both Na–O bond lengths are 2.28 Å. In the second Na1+ site, Na1+ is bonded in a distorted linear geometry to two equivalent S2- and two equivalent O2- atoms. Both Na–S bond lengths are 3.05 Å. Both Na–O bond lengths are 2.33 Å. Co1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Co–O bond lengths are 1.77 Å. S2- is bonded to twelve Na1+ atoms to form SNa12 cuboctahedra that share corners with four equivalent SNa12 cuboctahedra, faces with four equivalent SNa12 cuboctahedra, and faces with eight equivalent ONa5Co octahedra. O2- is bonded to five Na1+ and one Co1+ atom to form ONa5Co octahedra that share corners with six equivalent ONa5Co octahedra and faces with four equivalent SNa12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–14°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2PbO2 by Materials Project

Ag2PbO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.12 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Ag–O bond lengths are 2.13 Å. Pb2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.28 Å) and two longer (2.47 Å) Pb–O bond lengths. O2- is bonded to two Ag1+ and two equivalent Pb2+ atoms to form a mixture of distorted edge and corner-sharing OAg2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlCu7S4 by Materials Project

TlCu7S4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.19 Å. In the second Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.78 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.35 Å) and one longer (2.36 Å) Cu–S bond lengths. In the fourth Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.37 Å. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are four shorter (3.30 Å) and four longer (3.33 Å) Tl–S bond lengths. In the second Tl1+ site, Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. All Tl–S bond lengths are 3.33 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Cu1+ and two Tl1+ atoms. In the second S2- site, S2- is bonded in a 8-coordinate geometry to six Cu1+ and two Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3N by Materials Project

Li3N crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Li–N bond lengths are 1.94 Å. In the second Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.11 Å. N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids.

36 MATERIALS SCIENCE↗
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Materials Data on Li7Br3O2 by Materials Project

Li7O2Br3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two equivalent O2- and four Br1- atoms. Both Li–O bond lengths are 1.99 Å. There are two shorter (2.84 Å) and two longer (2.88 Å) Li–Br bond lengths. In the second Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one O2- and five equivalent Br1- atoms. The Li–O bond length is 1.93 Å. All Li–Br bond lengths are 2.82 Å. In the third Li1+ site, Li1+ is bonded in a distorted linear geometry to two equivalent O2- and four equivalent Br1- atoms. Both Li–O bond lengths are 2.01 Å. All Li–Br bond lengths are 2.82 Å. O2- is bonded to six Li1+ atoms to form OLi6 octahedra that share corners with five equivalent OLi6 octahedra and faces with four equivalent BrLi12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to twelve Li1+ atoms to form BrLi12 cuboctahedra that share corners with four equivalent BrLi12 cuboctahedra, faces with four equivalent BrLi12 cuboctahedra, and faces with eight equivalent OLi6 octahedra. In the second Br1- site, Br1- is bonded in a 9-coordinate geometry to nine Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cu2PbO2 by Materials Project

PbCu2O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.86 Å. Pb2+ is bonded in a rectangular see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.31 Å) and two longer (2.52 Å) Pb–O bond lengths. O2- is bonded to two Cu1+ and two equivalent Pb2+ atoms to form a mixture of distorted corner and edge-sharing OCu2Pb2 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2PbAu2 by Materials Project

Au2PbP2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a linear geometry to two equivalent P3- atoms. Both Au–P bond lengths are 2.38 Å. In the second Au2+ site, Au2+ is bonded in a distorted T-shaped geometry to one Pb2+ and two equivalent P3- atoms. The Au–Pb bond length is 2.93 Å. Both Au–P bond lengths are 2.36 Å. Pb2+ is bonded in a single-bond geometry to one Au2+ atom. P3- is bonded to two Au2+ and two equivalent P3- atoms to form corner-sharing PP2Au2 tetrahedra. Both P–P bond lengths are 2.23 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca7Tl3N2 by Materials Project

Ca7Tl3N2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a linear geometry to four Tl and two equivalent N atoms. There are two shorter (3.49 Å) and two longer (3.60 Å) Ca–Tl bond lengths. Both Ca–N bond lengths are 2.48 Å. In the second Ca site, Ca is bonded in a single-bond geometry to six equivalent Tl and one N atom. There are two shorter (3.43 Å) and four longer (3.49 Å) Ca–Tl bond lengths. The Ca–N bond length is 2.33 Å. In the third Ca site, Ca is bonded in a linear geometry to four equivalent Tl and two equivalent N atoms. All Ca–Tl bond lengths are 3.48 Å. Both Ca–N bond lengths are 2.56 Å. In the fourth Ca site, Ca is bonded in a linear geometry to four Tl and two equivalent N atoms. There are two shorter (3.50 Å) and two longer (3.65 Å) Ca–Tl bond lengths. Both Ca–N bond lengths are 2.45 Å. There are two inequivalent Tl sites. In the first Tl site, Tl is bonded to twelve Ca atoms to form TlCa12 cuboctahedra that share corners with twelve TlCa12 cuboctahedra, faces with six TlCa12 cuboctahedra, and faces with eight equivalent NCa6 octahedra. In the second Tl site, Tl is bonded to ten Ca and two equivalent Tl atoms to form distorted TlCa10Tl2 cuboctahedra that share corners with eight TlCa12 cuboctahedra, corners with two equivalent NCa6 octahedra, edges with four equivalent TlCa10Tl2 cuboctahedra, faces with seven TlCa12 cuboctahedra, and faces with four equivalent NCa6 octahedra. The corner-sharing octahedral tilt angles are 45°. Both Tl–Tl bond lengths are 3.29 Å. N is bonded to six Ca atoms to form NCa6 octahedra that share corners with two equivalent TlCa10Tl2 cuboctahedra, corners with five equivalent NCa6 octahedra, and faces with eight TlCa12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–4°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2S by Materials Project

Ag2S crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. Both Ag–S bond lengths are 2.44 Å. In the second Ag1+ site, Ag1+ is bonded in a linear geometry to two S2- atoms. Both Ag–S bond lengths are 2.44 Å. In the third Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are two shorter (2.51 Å) and one longer (2.75 Å) Ag–S bond lengths. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are two shorter (2.52 Å) and one longer (2.74 Å) Ag–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2S by Materials Project

Ag2S crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.44 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent S2- atoms. There are two shorter (2.51 Å) and one longer (2.79 Å) Ag–S bond lengths. S2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hg(CO2)2 by Materials Project

Hg(CO2)2 crystallizes in the monoclinic P2_1 space group. The structure is zero-dimensional and consists of two mercuric formate molecules. Hg2+ is bonded in a distorted linear geometry to two O2- atoms. Both Hg–O bond lengths are 2.13 Å. There are two inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Hg2+ and one C3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlAg3S2 by Materials Project

Ag3TlS2 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Ag–S bond lengths are 2.43 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent Tl1+ and three equivalent S2- atoms. There are one shorter (3.35 Å) and one longer (3.37 Å) Ag–Tl bond lengths. There are two shorter (2.53 Å) and one longer (2.69 Å) Ag–S bond lengths. Tl1+ is bonded in a 2-coordinate geometry to four equivalent Ag1+ and four equivalent S2- atoms. There are two shorter (3.09 Å) and two longer (3.43 Å) Tl–S bond lengths. S2- is bonded in a 4-coordinate geometry to four Ag1+ and two equivalent Tl1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CuO by Materials Project

CuO crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a linear geometry to two O2- atoms. Both Cu–O bond lengths are 1.82 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.88–2.56 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Cu2+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li47Cu7N18 by Materials Project

Li47Cu7N18 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are thirteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. Both Li–N bond lengths are 1.90 Å. In the second Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.89 Å) and one longer (1.90 Å) Li–N bond length. In the third Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.88 Å) and one longer (1.93 Å) Li–N bond length. In the fourth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.91 Å) and one longer (1.92 Å) Li–N bond length. In the fifth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the seventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.13 Å. In the eighth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the ninth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the tenth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the eleventh Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the twelfth Li1+ site, Li1+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All Li–N bond lengths are 2.12 Å. In the thirteenth Li1+ site, Li1+ is bonded in a linear geometry to two N3- atoms. Both Li–N bond lengths are 1.91 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. Both Cu–N bond lengths are 1.86 Å. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two equivalent N3- atoms. Both Cu–N bond lengths are 1.86 Å. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–N bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.87 Å) and one longer (1.88 Å) Cu–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids. In the second N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form a mixture of corner and edge-sharing NLi7Cu hexagonal bipyramids. In the third N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. In the fourth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. In the fifth N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of corner and edge-sharing NLi6Cu2 hexagonal bipyramids. In the sixth N3- site, N3- is bonded to six equivalent Li1+ and two Cu1+ atoms to form a mixture of corner and edge-sharing NLi6Cu2 hexagonal bipyramids. In the seventh N3- site, N3- is bonded to seven Li1+ and one Cu1+ atom to form NLi7Cu hexagonal bipyramids that share corners with two NLi6Cu2 hexagonal bipyramids and edges with six equivalent NLi7Cu hexagonal bipyramids. In the eighth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. In the ninth N3- site, N3- is bonded to eight Li1+ atoms to form a mixture of corner and edge-sharing NLi8 hexagonal bipyramids. All N–Li bond lengths are 2.12 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Te2Xe(OF5)2 by Materials Project

Xe(OTeF5)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four Xe(OTeF5)2 clusters. Xe is bonded in a linear geometry to two equivalent O atoms. Both Xe–O bond lengths are 2.19 Å. Te is bonded in an octahedral geometry to one O and five F atoms. The Te–O bond length is 1.91 Å. There are a spread of Te–F bond distances ranging from 1.87–1.89 Å. O is bonded in a bent 120 degrees geometry to one Xe and one Te atom. There are five inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Te atom. In the second F site, F is bonded in a single-bond geometry to one Te atom. In the third F site, F is bonded in a single-bond geometry to one Te atom. In the fourth F site, F is bonded in a single-bond geometry to one Te atom. In the fifth F site, F is bonded in a single-bond geometry to one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on HgTe2C2(NF8)2 by Materials Project

HgC2Te2(NF8)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four HgC2Te2(NF8)2 clusters. Hg2+ is bonded in a distorted linear geometry to two equivalent N3- atoms. Both Hg–N bond lengths are 2.07 Å. C4+ is bonded to one N3- and three F1- atoms to form CNF3 tetrahedra that share a cornercorner with one TeNF5 octahedra. The corner-sharing octahedral tilt angles are 59°. The C–N bond length is 1.41 Å. There is two shorter (1.36 Å) and one longer (1.38 Å) C–F bond length. N3- is bonded in a distorted trigonal planar geometry to one Hg2+, one C4+, and one Te6+ atom. The N–Te bond length is 1.98 Å. Te6+ is bonded to one N3- and five F1- atoms to form TeNF5 octahedra that share a cornercorner with one CNF3 tetrahedra. There is three shorter (1.88 Å) and two longer (1.89 Å) Te–F bond length. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Te6+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3TlF6 by Materials Project

Cs3TlF6 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a linear geometry to two equivalent F1- atoms. Both Cs–F bond lengths are 2.86 Å. In the second Cs1+ site, Cs1+ is bonded to eight F1- atoms to form distorted CsF8 hexagonal bipyramids that share corners with four equivalent CsF8 hexagonal bipyramids, edges with six equivalent CsF8 hexagonal bipyramids, and edges with four equivalent TlF6 octahedra. There are four shorter (2.92 Å) and four longer (3.56 Å) Cs–F bond lengths. Tl3+ is bonded to six F1- atoms to form TlF6 octahedra that share edges with eight equivalent CsF8 hexagonal bipyramids. There are four shorter (2.17 Å) and two longer (2.30 Å) Tl–F bond lengths. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Cs1+ and one Tl3+ atom. In the second F1- site, F1- is bonded in a distorted linear geometry to five Cs1+ and one Tl3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2Se by Materials Project

Ag2Se crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a linear geometry to two equivalent Se2- atoms. There are one shorter (2.56 Å) and one longer (2.58 Å) Ag–Se bond lengths. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three equivalent Se2- atoms. There are two shorter (2.64 Å) and one longer (2.87 Å) Ag–Se bond lengths. Se2- is bonded in a 5-coordinate geometry to five Ag1+ atoms.

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