cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1759238
title: Materials Data on Mn2P3O11 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: 10.17188/1759239
title: Materials Data on CsNd2Ag3Te5 by Materials Project

description: CsNd2Ag3Te5 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.86–3.94 Å. Nd3+ is bonded to six Te2- atoms to form NdTe6 octahedra that share a cornercorner with one NdTe6 octahedra, corners with four equivalent AgTe4 tetrahedra, edges with four equivalent NdTe6 octahedra, and edges with five AgTe4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of Nd–Te bond distances ranging from 3.16–3.26 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six AgTe4 tetrahedra and edges with four equivalent NdTe6 octahedra. There are two shorter (2.80 Å) and two longer (2.97 Å) Ag–Te bond lengths. In the second Ag1+ site, Ag1+ is bonded to four Te2- atoms to form distorted AgTe4 tetrahedra that share corners with four equivalent NdTe6 octahedra, corners with four AgTe4 tetrahedra, edges with three equivalent NdTe6 octahedra, and an edgeedge with one AgTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–63°. There are a spread of Ag–Te bond distances ranging from 2.86–2.95 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two equivalent Cs1+, two equivalent Nd3+, and two equivalent Ag1+ atoms. In the second Te2- site, Te2- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Nd3+, and three Ag1+ atoms. In the third Te2- site, Te2- is bonded to one Cs1+, three equivalent Nd3+, and two equivalent Ag1+ atoms to form a mixture of distorted corner and edge-sharing TeCsNd3Ag2 octahedra. The corner-sharing octahedral tilt angles are 59°.
DOI: 10.17188/1759244
title: Materials Data on Li6V3P8O29 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: 10.17188/1759245
title: Materials Data on Mo3(SeS)2 by Materials Project

description: Mo3(SeS)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. All Mo–Se bond lengths are 2.56 Å. There are one shorter (2.43 Å) and one longer (2.44 Å) Mo–S bond lengths. In the second Mo+2.67+ site, Mo+2.67+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. Both Mo–Se bond lengths are 2.57 Å. There are a spread of Mo–S bond distances ranging from 2.43–2.45 Å. In the third Mo+2.67+ site, Mo+2.67+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.54 Å) and one longer (2.55 Å) Mo–Se bond lengths. There are one shorter (2.44 Å) and two longer (2.45 Å) Mo–S bond lengths. In the fourth Mo+2.67+ site, Mo+2.67+ is bonded to two Se2- and three S2- atoms to form MoSe2S3 square pyramids that share corners with four MoSe2S3 square pyramids and edges with five MoSe3S2 square pyramids. There are one shorter (2.57 Å) and one longer (2.61 Å) Mo–Se bond lengths. There are two shorter (2.45 Å) and one longer (2.50 Å) Mo–S bond lengths. In the fifth Mo+2.67+ site, Mo+2.67+ is bonded to three Se2- and two S2- atoms to form a mixture of corner and edge-sharing MoSe3S2 square pyramids. There are a spread of Mo–Se bond distances ranging from 2.55–2.61 Å. There are one shorter (2.42 Å) and one longer (2.50 Å) Mo–S bond lengths. In the sixth Mo+2.67+ site, Mo+2.67+ is bonded to two Se2- and three S2- atoms to form a mixture of corner and edge-sharing MoSe2S3 square pyramids. There are one shorter (2.56 Å) and one longer (2.57 Å) Mo–Se bond lengths. There are a spread of Mo–S bond distances ranging from 2.44–2.46 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms. In the third Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.67+ atoms. In the fourth Se2- site, Se2- is bonded in a 6-coordinate geometry to three Mo+2.67+ atoms. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms.
DOI: 10.17188/1759246
title: Materials Data on KRb2AsF6 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: 10.17188/1759247
title: Materials Data on Na(SiO2)3 by Materials Project

description: Na(SiO2)3 crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded in a distorted hexagonal planar geometry to three equivalent O atoms. All Na–O bond lengths are 2.24 Å. Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a linear geometry to two equivalent Si atoms. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na and two equivalent Si atoms.
DOI: 10.17188/1759248
title: Materials Data on TlCu7S4 by Materials Project

description: TlCu7S4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Cu1+ sites. In the first 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 2.26–2.38 Å. In the second 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 2.32–2.37 Å. In the third Cu1+ site, Cu1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.36 Å. In the fourth Cu1+ site, Cu1+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.34–2.43 Å. In the fifth Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.21–2.90 Å. In the sixth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.92 Å. In the seventh Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.30–2.93 Å. Tl1+ is bonded in a body-centered cubic geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.25–3.46 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to six Cu1+ and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to five Cu1+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to six Cu1+ and two equivalent Tl1+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to seven Cu1+ and two equivalent Tl1+ atoms.
DOI: 10.17188/1759249
title: Materials Data on LiCo(WO4)2 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: 10.17188/1759250
title: Materials Data on Rb2TlGaI6 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: 10.17188/1759251
title: Materials Data on CaTlAg2 by Materials Project

description: CaAg2Tl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two CaAg2Tl ribbons oriented in the (1, 0, 0) direction. Ca is bonded in a linear geometry to two equivalent Ag atoms. Both Ca–Ag bond lengths are 2.92 Å. Ag is bonded in a linear geometry to one Ca and one Tl atom. The Ag–Tl bond length is 2.92 Å. Tl is bonded in a linear geometry to two equivalent Ag atoms.
DOI: 10.17188/1759252
title: Materials Data on Ti2CoNi by Materials Project

description: TiNi(TiCo) is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to four equivalent Co and four equivalent Ni atoms. All Ti–Co bond lengths are 2.58 Å. All Ti–Ni bond lengths are 2.60 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Ti atoms. Ni is bonded in a body-centered cubic geometry to eight equivalent Ti atoms.
DOI: 10.17188/1759253
title: Materials Data on CoSnO3 by Materials Project

description: CoSnO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Co2+ is bonded to six equivalent O2- atoms to form CoO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent SnO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–O bond lengths are 1.87 Å. Sn4+ is bonded to twelve equivalent O2- atoms to form SnO12 cuboctahedra that share corners with twelve equivalent SnO12 cuboctahedra, faces with six equivalent SnO12 cuboctahedra, and faces with eight equivalent CoO6 octahedra. All Sn–O bond lengths are 2.65 Å. O2- is bonded in a distorted linear geometry to two equivalent Co2+ and four equivalent Sn4+ atoms.
DOI: 10.17188/1759254
title: Materials Data on Li2TiCr3O8 by Materials Project

description: Li2TiCr3O8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six equivalent CrO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Li–O bond distances ranging from 2.17–2.25 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share edges with four equivalent LiO6 octahedra and edges with six CrO6 octahedra. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. There are two inequivalent Cr+3.33+ sites. In the first Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent TiO6 octahedra, and edges with four CrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–11°. There are a spread of Cr–O bond distances ranging from 2.02–2.05 Å. In the second Cr+3.33+ site, Cr+3.33+ is bonded to six O2- atoms to form CrO6 octahedra that share edges with two equivalent TiO6 octahedra, edges with four equivalent LiO6 octahedra, and edges with four equivalent CrO6 octahedra. There is four shorter (1.94 Å) and two longer (1.98 Å) Cr–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Cr+3.33+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three Cr+3.33+ atoms to form OLi2Cr3 square pyramids that share corners with five equivalent OLi2Cr3 square pyramids and edges with four equivalent OLi2TiCr2 square pyramids. In the third O2- site, O2- is bonded to two equivalent Li1+, one Ti4+, and two equivalent Cr+3.33+ atoms to form OLi2TiCr2 square pyramids that share corners with five equivalent OLi2TiCr2 square pyramids and edges with four equivalent OLi2Cr3 square pyramids.
DOI: 10.17188/1759255
title: Materials Data on BaO10 by Materials Project

description: BaO10 crystallizes in the tetragonal P4/mcc space group. The structure is one-dimensional and consists of two hydrogen peroxide molecules and one BaO8 ribbon oriented in the (0, 0, 1) direction. In the BaO8 ribbon, Ba is bonded in a 8-coordinate geometry to eight equivalent O atoms. All Ba–O bond lengths are 2.82 Å. O is bonded in a bent 120 degrees geometry to one Ba and one O atom. The O–O bond length is 1.27 Å.
DOI: 10.17188/1759256
title: Materials Data on YbGaO3 by Materials Project

description: YbGaO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.62 Å. Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Ga–O bond distances ranging from 1.94–2.02 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Yb3+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent Yb3+ and two equivalent Ga3+ atoms to form distorted corner-sharing OYb2Ga2 tetrahedra.
DOI: 10.17188/1759259
title: Materials Data on Li3Mn2V3O12 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: 10.17188/1759260
title: Materials Data on Li6VCrP2(CO7)2 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: 10.17188/1759261
title: Materials Data on LiVPO4 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: 10.17188/1759262
title: Materials Data on K2WO8 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: 10.17188/1759265
title: Materials Data on Sr(BN)2 by Materials Project

description: Sr(BN)2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one Sr(BN)2 sheet oriented in the (0, 0, 1) direction. Sr2+ is bonded to six equivalent N1- atoms to form edge-sharing SrN6 octahedra. There are two shorter (2.63 Å) and four longer (2.68 Å) Sr–N bond lengths. B is bonded in a single-bond geometry to one N1- atom. The B–N bond length is 1.28 Å. N1- is bonded in a 4-coordinate geometry to three equivalent Sr2+ and one B atom.
DOI: 10.17188/1759266
title: Materials Data on EuSbPd by Materials Project

description: EuPdSb crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sb atoms. There are a spread of Eu–Pd bond distances ranging from 3.27–3.57 Å. There are a spread of Eu–Sb bond distances ranging from 3.30–3.47 Å. Pd is bonded in a 10-coordinate geometry to six equivalent Eu and four equivalent Sb atoms. There are a spread of Pd–Sb bond distances ranging from 2.76–2.92 Å. Sb is bonded in a 10-coordinate geometry to six equivalent Eu and four equivalent Pd atoms.
DOI: 10.17188/1759268
title: Materials Data on Gd3Cu2Te7 by Materials Project

description: Gd3Cu2Te7 crystallizes in the orthorhombic Ama2 space group. The structure is three-dimensional. there are three inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight Te+1.86- atoms. There are a spread of Gd–Te bond distances ranging from 3.05–3.28 Å. In the second Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight Te+1.86- atoms. There are a spread of Gd–Te bond distances ranging from 3.00–3.28 Å. In the third Gd3+ site, Gd3+ is bonded in a 8-coordinate geometry to eight Te+1.86- atoms. There are a spread of Gd–Te bond distances ranging from 3.05–3.28 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a distorted tetrahedral geometry to four Te+1.86- atoms. There are a spread of Cu–Te bond distances ranging from 2.61–2.73 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four Te+1.86- atoms. There are a spread of Cu–Te bond distances ranging from 2.54–2.68 Å. There are six inequivalent Te+1.86- sites. In the first Te+1.86- site, Te+1.86- is bonded in a 4-coordinate geometry to four Gd3+ atoms. In the second Te+1.86- site, Te+1.86- is bonded to four Gd3+ and one Cu2+ atom to form a mixture of edge and corner-sharing TeGd4Cu trigonal bipyramids. In the third Te+1.86- site, Te+1.86- is bonded in a 6-coordinate geometry to four Gd3+ and two Cu2+ atoms. In the fourth Te+1.86- site, Te+1.86- is bonded to four Gd3+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing TeGd4Cu trigonal bipyramids. In the fifth Te+1.86- site, Te+1.86- is bonded in a 4-coordinate geometry to two Gd3+ and two Cu2+ atoms. In the sixth Te+1.86- site, Te+1.86- is bonded in a 4-coordinate geometry to four Gd3+ atoms.
DOI: 10.17188/1759269
title: Materials Data on CaO2 by Materials Project

description: CaO2 is Fluorite-like structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.46 Å. In the second Ca site, Ca is bonded in a body-centered cubic geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.46 Å. There are four inequivalent O sites. In the first O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the second O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the third O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra. In the fourth O site, O is bonded to four Ca atoms to form a mixture of edge and corner-sharing OCa4 tetrahedra.
DOI: 10.17188/1759270
title: Materials Data on Cr4Te3S by Materials Project

description: Cr4Te3S is Caswellsilverite-like structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Cr2+ sites. In the first Cr2+ site, Cr2+ is bonded to five Te2- and one S2- atom to form a mixture of edge, face, and corner-sharing CrTe5S octahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of Cr–Te bond distances ranging from 2.83–2.88 Å. The Cr–S bond length is 2.58 Å. In the second Cr2+ site, Cr2+ is bonded to four Te2- and two equivalent S2- atoms to form a mixture of edge, face, and corner-sharing CrTe4S2 octahedra. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Cr–Te bond distances ranging from 2.79–2.91 Å. There are one shorter (2.68 Å) and one longer (2.69 Å) Cr–S bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr2+ atoms. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to six Cr2+ atoms. S2- is bonded in a 6-coordinate geometry to six Cr2+ atoms.
DOI: 10.17188/1759272
title: Materials Data on Li4Mn3Fe(BO3)4 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: 10.17188/1759275
title: Materials Data on Ba4SiGeS8 by Materials Project

description: Ba4GeSiS8 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.26–3.59 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.28–3.62 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.13–3.56 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.11–3.55 Å. Ge4+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Ge–S bond distances ranging from 2.20–2.24 Å. Si4+ is bonded in a tetrahedral geometry to four S2- atoms. There are two shorter (2.12 Å) and two longer (2.14 Å) Si–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Si4+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Ba2+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to five Ba2+ and one Si4+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Ge4+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Ba2+ and one Si4+ atom.
DOI: 10.17188/1759278
title: Materials Data on Li2Fe4OF8 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: 10.17188/1759279
title: Materials Data on HIr by Materials Project

description: IrH is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ir is bonded to four equivalent H atoms to form distorted corner-sharing IrH4 trigonal pyramids. There is one shorter (1.77 Å) and three longer (1.90 Å) Ir–H bond length. H is bonded to four equivalent Ir atoms to form distorted corner-sharing HIr4 trigonal pyramids.