cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1267637
title: Materials Data on K2Mo15S19 by Materials Project

description: K2Mo15S19 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. K1+ is bonded in a 11-coordinate geometry to eleven S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.79 Å. There are three inequivalent Mo+2.40+ sites. In the first Mo+2.40+ site, Mo+2.40+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.48 Å. In the second Mo+2.40+ site, Mo+2.40+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.42–2.64 Å. In the third Mo+2.40+ site, Mo+2.40+ is bonded in a see-saw-like geometry to four S2- atoms. There are two shorter (2.41 Å) and two longer (2.48 Å) Mo–S bond lengths. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one K1+ and four Mo+2.40+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent K1+ and four Mo+2.40+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and four Mo+2.40+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mo+2.40+ atoms. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to one K1+ and three equivalent Mo+2.40+ atoms.
DOI: 10.17188/1267638
title: Materials Data on K2AgSbS4 by Materials Project

description: K2AgSbS4 crystallizes in the orthorhombic Pnn2 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.37–3.66 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.23–3.58 Å. In the third K1+ site, K1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.42 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.67 Å) and two longer (2.69 Å) Ag–S bond lengths. In the second Ag1+ site, Ag1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are two shorter (2.54 Å) and two longer (2.66 Å) Ag–S bond lengths. Sb5+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.37 Å) and three longer (2.38 Å) Sb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one Sb5+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to three K1+, one Ag1+, and one Sb5+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one Sb5+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four K1+, one Ag1+, and one Sb5+ atom.
DOI: 10.17188/1267639
title: Materials Data on Ag4PIO4 by Materials Project

description: Ag4I(PO4) crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are five inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three O2- and one I1- atom. There are a spread of Ag–O bond distances ranging from 2.38–2.44 Å. The Ag–I bond length is 2.75 Å. In the second Ag1+ site, Ag1+ is bonded in a distorted bent 120 degrees geometry to two O2- and three I1- atoms. There are one shorter (2.34 Å) and one longer (2.45 Å) Ag–O bond lengths. There are a spread of Ag–I bond distances ranging from 2.95–3.32 Å. In the third Ag1+ site, Ag1+ is bonded to four O2- atoms to form distorted AgO4 trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.45–2.70 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- and two equivalent I1- atoms. There are a spread of Ag–O bond distances ranging from 2.36–2.45 Å. There are one shorter (2.85 Å) and one longer (3.56 Å) Ag–I bond lengths. In the fifth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to three O2- and one I1- atom. There are two shorter (2.42 Å) and one longer (2.53 Å) Ag–O bond lengths. The Ag–I bond length is 2.81 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent AgO4 trigonal pyramids. There are a spread of P–O bond distances ranging from 1.56–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AgO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Ag1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ag1+, one P5+, and one I1- atom. The O–I bond length is 3.69 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ag1+ and one P5+ atom. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 5-coordinate geometry to seven Ag1+ and one O2- atom. In the second I1- site, I1- is bonded in a 6-coordinate geometry to six Ag1+ atoms.
DOI: 10.17188/1267641
title: Materials Data on NaLiB4O7 by Materials Project

description: LiNaB4O7 crystallizes in the orthorhombic Fdd2 space group. The structure is three-dimensional. Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.50 Å. Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra and corners with five BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.29 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with three equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share a cornercorner with one BO4 tetrahedra and corners with two equivalent LiO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.52 Å. In the third 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 1.36–1.39 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two B3+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Li1+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent B3+ atoms.
DOI: 10.17188/1267642
title: Materials Data on Pu(IO3)4 by Materials Project

description: Pu(O3I)4 crystallizes in the tetragonal P4_2/n space group. The structure is one-dimensional and consists of two Pu(O3I)4 ribbons oriented in the (0, 0, 1) direction. Pu4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.34 Å) and four longer (2.37 Å) Pu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Pu4+ and one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.81 Å. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pu4+ and one I5+ atom. The O–I bond length is 1.87 Å. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1267643
title: Materials Data on B2Pb6SO12 by Materials Project

description: B2Pb6SO12 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are four inequivalent Pb+3.33+ sites. In the first Pb+3.33+ site, Pb+3.33+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.78 Å. In the second Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.88 Å. In the third Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.22–2.75 Å. In the fourth Pb+3.33+ site, Pb+3.33+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.45–2.52 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.52 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Pb+3.33+ and one S2- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one B3+ and two Pb+3.33+ atoms. In the fifth O2- site, O2- is bonded to four Pb+3.33+ atoms to form distorted corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a single-bond geometry to three Pb+3.33+ and one S2- atom. In the seventh O2- site, O2- is bonded in a trigonal planar geometry to three Pb+3.33+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1267644
title: Materials Data on GaPO4 by Materials Project

description: GaPO4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. All Ga–O bond lengths are 1.84 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra. All P–O bond lengths are 1.55 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ga3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ga3+ and one P5+ atom.
DOI: 10.17188/1267645
title: Materials Data on K2Ag4Pd3(NO2)12 by Materials Project

description: (KAg2(NO2)6)2(Pd)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of six palladium molecules and one KAg2(NO2)6 framework. In the KAg2(NO2)6 framework, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.47 Å. There are two inequivalent Ag+1.50+ sites. In the first Ag+1.50+ site, Ag+1.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.40–3.00 Å. In the second Ag+1.50+ site, Ag+1.50+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ag–O bond distances ranging from 2.41–3.11 Å. There are six inequivalent N+2.33+ sites. In the first N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the second N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the third N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.25 Å) N–O bond length. In the fourth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both N–O bond lengths are 1.25 Å. In the fifth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. In the sixth N+2.33+ site, N+2.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.26 Å) N–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Ag+1.50+ and one N+2.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag+1.50+ and one N+2.33+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one K1+, two Ag+1.50+, and one N+2.33+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one K1+, one Ag+1.50+, and one N+2.33+ atom.
DOI: 10.17188/1267646
title: Materials Data on CaCO3 by Materials Project

description: CaCO3 is Calcite-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six O2- atoms to form corner-sharing CaO6 octahedra. The corner-sharing octahedra tilt angles range from 52–66°. There are a spread of Ca–O bond distances ranging from 2.37–2.41 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one C4+ atom.
DOI: 10.17188/1267647
title: Materials Data on Cu2S by Materials Project

description: Cu2S crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.45 Å. In the second Cu1+ site, Cu1+ is bonded to five equivalent S2- atoms to form a mixture of distorted corner and edge-sharing CuS5 trigonal bipyramids. There are three shorter (2.45 Å) and two longer (2.68 Å) Cu–S bond lengths. S2- is bonded to eight Cu1+ atoms to form a mixture of corner and edge-sharing SCu8 hexagonal bipyramids.
DOI: 10.17188/1267650
title: Materials Data on CoAsS by Materials Project

description: CoAsS is Spinel-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Co3+ is bonded to three equivalent As1- and three equivalent S2- atoms to form CoAs3S3 octahedra that share corners with eight equivalent CoAs3S3 octahedra, corners with three equivalent AsCo3S tetrahedra, corners with three equivalent SCo3As tetrahedra, and edges with two equivalent CoAs3S3 octahedra. The corner-sharing octahedra tilt angles range from 58–60°. There are one shorter (2.33 Å) and two longer (2.34 Å) Co–As bond lengths. There are one shorter (2.25 Å) and two longer (2.30 Å) Co–S bond lengths. As1- is bonded to three equivalent Co3+ and one S2- atom to form AsCo3S tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent AsCo3S tetrahedra, corners with seven equivalent SCo3As tetrahedra, and an edgeedge with one SCo3As tetrahedra. The corner-sharing octahedra tilt angles range from 74–76°. The As–S bond length is 2.36 Å. S2- is bonded to three equivalent Co3+ and one As1- atom to form SCo3As tetrahedra that share corners with three equivalent CoAs3S3 octahedra, corners with six equivalent SCo3As tetrahedra, corners with seven equivalent AsCo3S tetrahedra, and an edgeedge with one AsCo3S tetrahedra. The corner-sharing octahedra tilt angles range from 73–80°.
DOI: 10.17188/1267651
title: Materials Data on Tl4Hg3Sb2(As2S5)4 by Materials Project

description: Hg3Tl4Sb2(As2S5)4 crystallizes in the orthorhombic Aea2 space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a distorted T-shaped geometry to three S2- atoms. There are a spread of Hg–S bond distances ranging from 2.42–2.95 Å. In the second Hg2+ site, Hg2+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.63 Å) and two longer (2.66 Å) Hg–S bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.15–3.76 Å. In the second Tl1+ site, Tl1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Tl–S bond distances ranging from 3.07–3.58 Å. Sb3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.59 Å. There are four inequivalent As3+ sites. In the first As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.34 Å. In the second As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.21–2.35 Å. In the third As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are two shorter (2.30 Å) and one longer (2.32 Å) As–S bond lengths. In the fourth As3+ site, As3+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.25–2.32 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to one Hg2+, one Tl1+, and one As3+ atom. In the second S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Tl1+ and two As3+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two Tl1+, one Sb3+, and one As3+ atom. In the fourth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+ and one As3+ atom. In the fifth S2- site, S2- is bonded in an L-shaped geometry to two As3+ atoms. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one Sb3+, and one As3+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Hg2+, two Tl1+, and one As3+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to one Hg2+, one Tl1+, and one As3+ atom. In the ninth S2- site, S2- is bonded in a distorted water-like geometry to one Hg2+, two Tl1+, and one As3+ atom. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two equivalent Tl1+, one Sb3+, and one As3+ atom.
DOI: 10.17188/1267652
title: Materials Data on Ag2Hg2(TeO4)3 by Materials Project

description: Ag2Hg2(TeO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.38–2.89 Å. Hg2+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of Hg–O bond distances ranging from 2.10–2.85 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.88–2.02 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form corner-sharing TeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Te–O bond distances ranging from 1.96–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+, two equivalent Hg2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ag1+ and two Te6+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+, one Hg2+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te6+ atoms. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Ag1+, one Hg2+, and two equivalent Te6+ atoms. In the sixth O2- site, O2- is bonded to two equivalent Ag1+, one Hg2+, and one Te6+ atom to form distorted corner-sharing OAg2HgTe trigonal pyramids.
DOI: 10.17188/1267654
title: Materials Data on Li(CoO2)2 (SG:10) 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: 10.17188/1267655
title: Materials Data on B4COF6 by Materials Project

description: BCO(BF2)3 is beta Plutonium-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight (hydroxymethyl)borane molecules and twenty-four difluoroborane molecules.
DOI: 10.17188/1267656
title: Materials Data on V2O3 by Materials Project

description: V2O3 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of two V2O3 sheets oriented in the (0, 0, 1) direction. there are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.79–1.87 Å. In the second V3+ site, V3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of V–O bond distances ranging from 1.77–1.85 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two V3+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V3+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V3+ atoms.