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215 records · Page 12
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on SrLi(BS2)3 by Materials Project

LiSr(BS2)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.62 Å. Sr2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Sr–S bond distances ranging from 3.05–3.56 Å. There are three inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is one shorter (1.80 Å) and two longer (1.82 Å) B–S bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.78–1.83 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of B–S bond distances ranging from 1.79–1.83 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to one Li1+, two equivalent Sr2+, and one B3+ atom. In the second S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+, one Sr2+, and one B3+ atom. In the fourth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sr2+ and two B3+ atoms. In the fifth S2- site, S2- is bonded to one Li1+, two equivalent Sr2+, and one B3+ atom to form distorted corner-sharing SSr2LiB tetrahedra. In the sixth S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CsLi2BS3 by Materials Project

CsLi2BS3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Cs–S bond distances ranging from 3.52–3.95 Å. Li1+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.52 Å. B3+ is bonded in a trigonal planar geometry to three S2- atoms. There is two shorter (1.82 Å) and one longer (1.85 Å) B–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+, two equivalent Li1+, and one B3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Cs1+, four equivalent Li1+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHS by Materials Project

LiSH crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.51 Å) Li–S bond lengths. H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. S2- is bonded to four equivalent Li1+ and one H1+ atom to form a mixture of distorted edge and corner-sharing SLi4H square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiHS by Materials Project

LiSH crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.49–2.51 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one S2- atom. The H–S bond length is 1.35 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and one H1+ atom to form a mixture of distorted corner and edge-sharing SLi4H square pyramids. In the second S2- site, S2- is bonded to four equivalent Li1+ and one H1+ atom to form a mixture of distorted corner and edge-sharing SLi4H square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiCuS by Materials Project

LiCuS crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.69 Å. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.18 Å. S2- is bonded to four equivalent Li1+ and two equivalent Cu1+ atoms to form a mixture of distorted corner and edge-sharing SLi4Cu2 pentagonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BiS3 by Materials Project

Li3BiS3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.54 Å. Bi3+ is bonded in a distorted trigonal non-coplanar geometry to three equivalent S2- atoms. All Bi–S bond lengths are 2.59 Å. S2- is bonded in a 5-coordinate geometry to four equivalent Li1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuS2 by Materials Project

Li3CuS2 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of distorted edge and corner-sharing LiS4 tetrahedra. There are two shorter (2.49 Å) and two longer (2.65 Å) Li–S bond lengths. Cu1+ is bonded in a linear geometry to two equivalent S2- atoms. Both Cu–S bond lengths are 2.14 Å. S2- is bonded in a 7-coordinate geometry to six equivalent Li1+ and one Cu1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeS2 by Materials Project

Li2FeS2 is Corundum-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.50 Å) Li–S bond lengths. Fe2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. There are two shorter (2.34 Å) and two longer (2.37 Å) Fe–S bond lengths. S2- is bonded to four equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–74°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6SbS2 by Materials Project

Li6SbS2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to two equivalent Sb2- and two equivalent S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. Both Li–Sb bond lengths are 2.83 Å. Both Li–S bond lengths are 2.48 Å. In the second Li1+ site, Li1+ is bonded to two equivalent Sb2- and two equivalent S2- atoms to form a mixture of edge and corner-sharing LiSb2S2 tetrahedra. There are one shorter (2.83 Å) and one longer (2.84 Å) Li–Sb bond lengths. There are one shorter (2.47 Å) and one longer (2.48 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.49 Å. Sb2- is bonded in a body-centered cubic geometry to eight Li1+ atoms. S2- is bonded in a body-centered cubic geometry to eight Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3SbS3 by Materials Project

Li3SbS3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.35–2.42 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted edge-sharing LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.65 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.64 Å. Sb3+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.15 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three Li1+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing SLi4Sb trigonal bipyramids. In the third S2- site, S2- is bonded to four Li1+ and one Sb3+ atom to form a mixture of distorted corner and edge-sharing SLi4Sb trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3CuS3 by Materials Project

Li3CuS3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.85 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted corner-sharing LiS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. Cu3+ is bonded in a rectangular see-saw-like geometry to four S2- atoms. There are two shorter (2.24 Å) and two longer (2.25 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Cu3+ atoms. In the second S2- site, S2- is bonded to four Li1+ and one Cu3+ atom to form a mixture of edge and corner-sharing SLi4Cu trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KLiS by Materials Project

KLiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are four shorter (3.25 Å) and one longer (3.32 Å) K–S bond lengths. Li1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.54 Å. S2- is bonded in a 9-coordinate geometry to five equivalent K1+ and four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLiS by Materials Project

NaLiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are one shorter (2.83 Å) and four longer (2.99 Å) Na–S bond lengths. Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.47 Å. S2- is bonded in a 9-coordinate geometry to five equivalent Na1+ and four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbLiS by Materials Project

RbLiS is Matlockite structured and crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Rb1+ is bonded in a 5-coordinate geometry to five equivalent S2- atoms. There are four shorter (3.36 Å) and one longer (3.60 Å) Rb–S bond lengths. Li1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.56 Å. S2- is bonded in a 9-coordinate geometry to five equivalent Rb1+ and four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeS2 by Materials Project

Li2FeS2 is Ilmenite-like structured and crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing LiS4 trigonal pyramids. There are two shorter (2.43 Å) and two longer (2.49 Å) Li–S bond lengths. Fe2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Fe–S bond lengths are 2.27 Å. S2- is bonded to four equivalent Li1+ and two equivalent Fe2+ atoms to form a mixture of corner and edge-sharing SLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–33°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BiS2 by Materials Project

Li2BiS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Li1+ is bonded to four equivalent S2- atoms to form a mixture of corner and edge-sharing LiS4 tetrahedra. There are two shorter (2.37 Å) and two longer (2.51 Å) Li–S bond lengths. Bi2+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Bi–S bond lengths are 2.83 Å. S2- is bonded in a 6-coordinate geometry to four equivalent Li1+ and two equivalent Bi2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLaSO by Materials Project

LiSLaO is Parent of FeAs superconductors structured and crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one LaO sheet oriented in the (0, 0, 1) direction and one LiS sheet oriented in the (0, 0, 1) direction. In the LaO sheet, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All La–O bond lengths are 2.36 Å. O2- is bonded to four equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the LiS sheet, Li1+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing LiS4 tetrahedra. All Li–S bond lengths are 2.46 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Li1+ atoms.

36 MATERIALS SCIENCE↗