cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1300098
title: Materials Data on Na3CuBSO7 by Materials Project

description: Na3CuBSO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.71 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.86 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Cu–O bond distances ranging from 1.98–2.41 Å. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.35 Å) and two longer (1.40 Å) B–O bond length. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 37–51°. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Na1+, one Cu2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Cu2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cu2+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Cu2+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cu2+, and one S6+ atom.
DOI: 10.17188/1300099
title: Materials Data on LiMn2O4 (SG:160) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1300101
title: Materials Data on TlCdS2 by Materials Project

description: CdTlS2 is Caswellsilverite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent S+1.50- atoms to form CdS6 octahedra that share corners with twelve equivalent TlS6 octahedra, edges with six equivalent CdS6 octahedra, and faces with two equivalent TlS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Cd–S bond lengths are 2.75 Å. Tl1+ is bonded to six equivalent S+1.50- atoms to form TlS6 octahedra that share corners with twelve equivalent CdS6 octahedra, edges with six equivalent TlS6 octahedra, and faces with two equivalent CdS6 octahedra. The corner-sharing octahedral tilt angles are 47°. All Tl–S bond lengths are 2.99 Å. S+1.50- is bonded in a 6-coordinate geometry to three equivalent Cd2+ and three equivalent Tl1+ atoms.
DOI: 10.17188/1300103
title: Materials Data on Li4Fe5NiO12 (SG:5) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1300104
title: Materials Data on Li6Hf2O7 by Materials Project

description: Li6Hf2O7 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 to five O2- atoms to form LiO5 trigonal bipyramids that share corners with four equivalent LiO5 square pyramids, corners with three equivalent LiO5 trigonal bipyramids, edges with four equivalent HfO6 octahedra, and edges with two equivalent LiO5 square pyramids. There are a spread of Li–O bond distances ranging from 2.00–2.20 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share corners with three equivalent LiO5 square pyramids, corners with four equivalent LiO5 trigonal bipyramids, edges with four equivalent HfO6 octahedra, and edges with two equivalent LiO5 trigonal bipyramids. There are a spread of Li–O bond distances ranging from 2.03–2.23 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.62 Å. Hf4+ is bonded to six O2- atoms to form HfO6 octahedra that share corners with three equivalent HfO6 octahedra, an edgeedge with one HfO6 octahedra, edges with four equivalent LiO5 square pyramids, and edges with four equivalent LiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Hf–O bond distances ranging from 2.02–2.15 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form OLi4Hf2 octahedra that share corners with six equivalent OLi5Hf octahedra and edges with ten OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 2–20°. In the second O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of corner and edge-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 3–27°. In the third O2- site, O2- is bonded to five Li1+ and one Hf4+ atom to form a mixture of corner and edge-sharing OLi5Hf octahedra. The corner-sharing octahedra tilt angles range from 2–20°. In the fourth O2- site, O2- is bonded to four Li1+ and two equivalent Hf4+ atoms to form a mixture of distorted corner and edge-sharing OLi4Hf2 octahedra. The corner-sharing octahedra tilt angles range from 3–27°.
DOI: 10.17188/1300105
title: Materials Data on Sm2TiO5 by Materials Project

description: Sm2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 pentagonal bipyramids that share corners with two equivalent SmO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent SmO7 hexagonal pyramids, edges with two equivalent SmO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.34–2.45 Å. In the second Sm3+ site, Sm3+ is bonded to seven O2- atoms to form distorted SmO7 hexagonal pyramids that share corners with two equivalent SmO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent SmO7 hexagonal pyramids, edges with three equivalent SmO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Sm–O bond distances ranging from 2.39–2.42 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one SmO7 hexagonal pyramid, corners with three equivalent SmO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent SmO7 hexagonal pyramids, and edges with two equivalent SmO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–2.00 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of corner and edge-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sm3+ and one Ti4+ atom. In the third O2- site, O2- is bonded to three Sm3+ and one Ti4+ atom to form distorted OSm3Ti tetrahedra that share corners with nine OSm4 tetrahedra and edges with five OSm3Ti tetrahedra. In the fourth O2- site, O2- is bonded to two Sm3+ and two equivalent Ti4+ atoms to form distorted OSm2Ti2 tetrahedra that share corners with six OSm4 tetrahedra and edges with five OSm3Ti tetrahedra. In the fifth O2- site, O2- is bonded to three Sm3+ and one Ti4+ atom to form OSm3Ti tetrahedra that share corners with nine OSm4 tetrahedra and edges with four OSm3Ti tetrahedra.
DOI: 10.17188/1300106
title: Materials Data on LiB2SbO5 by Materials Project

description: LiB2SbO5 crystallizes in the monoclinic C2/c 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 O2- atoms. There are two shorter (1.96 Å) and two longer (2.22 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (1.93 Å) and two longer (2.21 Å) Li–O bond lengths. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.35–1.43 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. Sb3+ is bonded in a trigonal pyramidal geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 1.98–2.25 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sb3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one B3+ and one Sb3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one B3+, and one Sb3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two B3+ atoms.
DOI: 10.17188/1300107
title: Materials Data on Si2As2O7 by Materials Project

description: Si2As2O7 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Si2As2O7 sheet oriented in the (-1, 1, 0) direction. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the second Si4+ site, Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.85 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.83 Å) As–O bond length. In the third As3+ site, As3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of As–O bond distances ranging from 1.80–1.84 Å. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.81 Å) and two longer (1.83 Å) As–O bond length. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one As3+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one As3+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one As3+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one As3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one As3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one As3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Si4+ and one As3+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one As3+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Si4+ and one As3+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one As3+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one As3+ atom. In the thirteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one As3+ atom.
DOI: 10.17188/1300108
title: Materials Data on SrCe2O4 by Materials Project

description: SrCe2O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.68–3.06 Å. There are two inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing CeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 52–72°. There are a spread of Ce–O bond distances ranging from 2.36–2.47 Å. In the second Ce3+ site, Ce3+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing CeO6 octahedra. There are a spread of Ce–O bond distances ranging from 2.29–2.47 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Ce3+ atoms. In the second O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Ce3+ atoms to form a mixture of distorted corner and edge-sharing OSr2Ce3 square pyramids. In the third O2- site, O2- is bonded to two equivalent Sr2+ and three equivalent Ce3+ atoms to form a mixture of corner and edge-sharing OSr2Ce3 square pyramids. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+ and three Ce3+ atoms.
DOI: 10.17188/1300109
title: Materials Data on Cs3YO3 by Materials Project

description: Cs3YO3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four O2- atoms to form distorted CsO4 tetrahedra that share corners with five equivalent YO4 tetrahedra and an edgeedge with one CsO4 tetrahedra. There are a spread of Cs–O bond distances ranging from 2.94–3.39 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 3.03–3.66 Å. In the third Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to five O2- atoms. There are a spread of Cs–O bond distances ranging from 2.84–3.47 Å. Y3+ is bonded to four O2- atoms to form YO4 tetrahedra that share corners with five equivalent CsO4 tetrahedra and an edgeedge with one YO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.13–2.23 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to six Cs1+ and one Y3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to four Cs1+ and two equivalent Y3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Cs1+ and one Y3+ atom.
DOI: 10.17188/1300110
title: Materials Data on Dy2TiO5 by Materials Project

description: Dy2TiO5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 hexagonal pyramids that share corners with two equivalent DyO7 pentagonal bipyramids, a cornercorner with one TiO5 trigonal bipyramid, edges with four equivalent DyO7 hexagonal pyramids, edges with three equivalent DyO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.34–2.37 Å. In the second Dy3+ site, Dy3+ is bonded to seven O2- atoms to form distorted DyO7 pentagonal bipyramids that share corners with two equivalent DyO7 hexagonal pyramids, corners with three equivalent TiO5 trigonal bipyramids, edges with three equivalent DyO7 hexagonal pyramids, edges with two equivalent DyO7 pentagonal bipyramids, and edges with two equivalent TiO5 trigonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.28–2.39 Å. Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share a cornercorner with one DyO7 hexagonal pyramid, corners with three equivalent DyO7 pentagonal bipyramids, corners with two equivalent TiO5 trigonal bipyramids, edges with two equivalent DyO7 hexagonal pyramids, and edges with two equivalent DyO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.79–1.97 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form distorted ODy3Ti tetrahedra that share corners with nine ODy3Ti tetrahedra and edges with five ODy4 tetrahedra. In the second O2- site, O2- is bonded to four Dy3+ atoms to form ODy4 tetrahedra that share corners with fourteen ODy3Ti tetrahedra and edges with four ODy4 tetrahedra. In the third O2- site, O2- is bonded to two Dy3+ and two equivalent Ti4+ atoms to form distorted ODy2Ti2 tetrahedra that share corners with six ODy3Ti tetrahedra and edges with five ODy4 tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Dy3+ and one Ti4+ atom. In the fifth O2- site, O2- is bonded to three Dy3+ and one Ti4+ atom to form ODy3Ti tetrahedra that share corners with nine ODy3Ti tetrahedra and edges with four ODy2Ti2 tetrahedra.
DOI: 10.17188/1300111
title: Materials Data on Li3Cu5O4 by Materials Project

description: Li3Cu5O4 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.43 Å. In the second Li1+ site, Li1+ is bonded in a distorted water-like geometry to two equivalent O2- atoms. There are one shorter (1.94 Å) and one longer (2.09 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.14 Å. There are five inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.89 Å) Cu–O bond length. In the second Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.83 Å) and one longer (1.89 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.89 Å) and one longer (1.93 Å) Cu–O bond length. In the fourth Cu1+ site, Cu1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.86 Å) Cu–O bond length. In the fifth Cu1+ site, Cu1+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.87 Å) and one longer (1.91 Å) Cu–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+ and two Cu1+ atoms to form OLi3Cu2 trigonal bipyramids that share a cornercorner with one OLi4Cu2 octahedra, corners with three equivalent OLi2Cu3 trigonal bipyramids, an edgeedge with one OLi4Cu2 octahedra, and edges with two OLi3Cu2 trigonal bipyramids. The corner-sharing octahedral tilt angles are 86°. In the second O2- site, O2- is bonded to two Li1+ and three Cu1+ atoms to form OLi2Cu3 trigonal bipyramids that share corners with two equivalent OLi4Cu2 octahedra, corners with three equivalent OLi3Cu2 trigonal bipyramids, and an edgeedge with one OLi3Cu2 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–66°. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Cu1+ atoms. In the fourth O2- site, O2- is bonded to four Li1+ and two Cu1+ atoms to form distorted OLi4Cu2 octahedra that share corners with three OLi3Cu2 trigonal bipyramids, an edgeedge with one OLi4Cu2 octahedra, and an edgeedge with one OLi3Cu2 trigonal bipyramid.
DOI: 10.17188/1300113
title: Materials Data on HoBiO3 by Materials Project

description: HoBiO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ho3+ is bonded to six O2- atoms to form corner-sharing HoO6 octahedra. The corner-sharing octahedra tilt angles range from 44–46°. There are two shorter (2.28 Å) and four longer (2.29 Å) Ho–O bond lengths. Bi3+ is bonded in a 3-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.20–3.01 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ho3+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Ho3+ and three equivalent Bi3+ atoms.
DOI: 10.17188/1300114
title: Materials Data on Li2BSeO4 by Materials Project

description: Li2BSeO4 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one Li2BSeO4 sheet oriented in the (1, 0, 0) direction. there are two inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.23 Å. In the second Li site, Li is bonded to four O atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.05 Å. B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.35 Å) and one longer (1.50 Å) B–O bond length. Se is bonded in a water-like geometry to two O atoms. There is one shorter (1.69 Å) and one longer (1.83 Å) Se–O bond length. There are four inequivalent O sites. In the first O site, O is bonded to three Li and one B atom to form distorted corner-sharing OLi3B tetrahedra. In the second O site, O is bonded in a distorted trigonal planar geometry to two Li and one B atom. In the third O site, O is bonded in a trigonal planar geometry to one Li, one B, and one Se atom. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one Se atom.