cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725328
title: Materials Data on TiAgPO5 by Materials Project

description: TiAgPO5 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.83–2.06 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with two equivalent TiO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–O bond distances ranging from 1.75–2.29 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ag–O bond distances ranging from 2.35–3.15 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–2.72 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ag1+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Ag1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Ag1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+, one Ag1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, two Ag1+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Ag1+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ti4+, two Ag1+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Ag1+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Ag1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1725329
title: Materials Data on MoN by Materials Project

description: MoN is Tungsten Carbide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mo3+ sites. In the first Mo3+ site, Mo3+ is bonded to six equivalent N3- atoms to form a mixture of distorted corner, edge, and face-sharing MoN6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 44°. All Mo–N bond lengths are 2.16 Å. In the second Mo3+ site, Mo3+ is bonded to six equivalent N3- atoms to form a mixture of corner, edge, and face-sharing MoN6 octahedra. All Mo–N bond lengths are 2.22 Å. N3- is bonded to six Mo3+ atoms to form a mixture of distorted corner, edge, and face-sharing NMo6 pentagonal pyramids.
DOI: 10.17188/1725330
title: Materials Data on LiV2(PO4)3 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: 10.17188/1725331
title: Materials Data on HoCrO2 by Materials Project

description: HoCrO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ho is bonded to six equivalent O atoms to form edge-sharing HoO6 octahedra. There are four shorter (2.34 Å) and two longer (2.36 Å) Ho–O bond lengths. Cr is bonded in a square co-planar geometry to four equivalent O atoms. All Cr–O bond lengths are 2.13 Å. O is bonded to three equivalent Ho and two equivalent Cr atoms to form a mixture of distorted edge and corner-sharing OHo3Cr2 trigonal bipyramids.
DOI: 10.17188/1725332
title: Materials Data on Li4CrTe(WO6)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: 10.17188/1725335
title: Materials Data on BaRe2C3N6O11 by Materials Project

description: BaRe2C3N6O11 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one BaRe2C3N6O11 sheet oriented in the (1, 0, 0) direction. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.28 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Re–O bond distances ranging from 1.74–1.80 Å. In the second Re5+ site, Re5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.75 Å) and three longer (1.76 Å) Re–O bond length. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 3-coordinate geometry to two N+0.33- and one O2- atom. There is one shorter (1.23 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.48 Å. In the second C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.33- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.22 Å. In the third C4+ site, C4+ is bonded in a 1-coordinate geometry to two N+0.33- and one O2- atom. Both C–N bond lengths are 1.38 Å. The C–O bond length is 1.21 Å. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a 2-coordinate geometry to one C4+ and one O2- atom. The N–O bond length is 1.45 Å. In the second N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.33 Å. In the third N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one C4+ and one N+0.33- atom. The N–N bond length is 1.33 Å. In the fourth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one C4+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one C4+ atom. In the sixth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to one C4+ and one N+0.33- atom. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one C4+, and one N+0.33- atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Re5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Re5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Re5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to two equivalent Ba2+ and one C4+ atom. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Re5+ atom.
DOI: 10.17188/1725336
title: Materials Data on TaReSi by Materials Project

description: TaReSi crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Ta sites. In the first Ta site, Ta is bonded in a 11-coordinate geometry to six Re and five Si atoms. There are a spread of Ta–Re bond distances ranging from 2.79–2.88 Å. There are a spread of Ta–Si bond distances ranging from 2.66–2.97 Å. In the second Ta site, Ta is bonded in a 5-coordinate geometry to six Re and five Si atoms. There are a spread of Ta–Re bond distances ranging from 2.91–3.20 Å. There are three shorter (2.65 Å) and two longer (2.70 Å) Ta–Si bond lengths. In the third Ta site, Ta is bonded in a 9-coordinate geometry to six Re and five Si atoms. There are four shorter (2.87 Å) and two longer (3.12 Å) Ta–Re bond lengths. There are two shorter (2.67 Å) and three longer (2.69 Å) Ta–Si bond lengths. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to six Ta, two equivalent Re, and four Si atoms. Both Re–Re bond lengths are 2.94 Å. There are two shorter (2.52 Å) and two longer (2.57 Å) Re–Si bond lengths. In the second Re site, Re is bonded in a 8-coordinate geometry to six Ta, three Re, and four Si atoms. There are one shorter (2.98 Å) and one longer (3.03 Å) Re–Re bond lengths. There are a spread of Re–Si bond distances ranging from 2.43–2.55 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to three Ta and six Re atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to six Ta and three Re atoms.
DOI: 10.17188/1725338
title: Materials Data on Li4Cr3NiO8 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: 10.17188/1725339
title: Materials Data on La2Al(BOs)2 by Materials Project

description: La2Al(OsB)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 6-coordinate geometry to one Os+1.50- and five B3- atoms. The La–Os bond length is 3.20 Å. There are a spread of La–B bond distances ranging from 2.77–3.03 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four B3- atoms. There are a spread of La–B bond distances ranging from 2.88–3.11 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded in a 5-coordinate geometry to three equivalent Al3+ and two B3- atoms. There are a spread of Os–Al bond distances ranging from 2.65–2.77 Å. There are one shorter (2.02 Å) and one longer (2.13 Å) Os–B bond lengths. In the second Os+1.50- site, Os+1.50- is bonded in a 4-coordinate geometry to one La3+, one Al3+, and three B3- atoms. The Os–Al bond length is 2.58 Å. There are one shorter (2.01 Å) and two longer (2.13 Å) Os–B bond lengths. Al3+ is bonded in a 4-coordinate geometry to four Os+1.50- atoms. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to five La3+ and two Os+1.50- atoms to form a mixture of distorted edge and corner-sharing BLa5Os2 pentagonal bipyramids. In the second B3- site, B3- is bonded in a 7-coordinate geometry to four La3+ and three Os+1.50- atoms.
DOI: 10.17188/1725340
title: Materials Data on Ca3MnCoO6 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: 10.17188/1725341
title: Materials Data on PrYAl4 by Materials Project

description: PrYAl4 is Hexagonal Laves-derived structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to four equivalent Y and twelve equivalent Al atoms. All Pr–Y bond lengths are 3.46 Å. All Pr–Al bond lengths are 3.31 Å. Y is bonded in a 12-coordinate geometry to four equivalent Pr and twelve equivalent Al atoms. All Y–Al bond lengths are 3.31 Å. Al is bonded to three equivalent Pr, three equivalent Y, and six equivalent Al atoms to form a mixture of edge, face, and corner-sharing AlPr3Y3Al6 cuboctahedra. There are three shorter (2.82 Å) and three longer (2.83 Å) Al–Al bond lengths.
DOI: 10.17188/1725342
title: Materials Data on Lu2Ga8Fe by Materials Project

description: Lu2FeGa8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Lu is bonded to twelve Ga atoms to form LuGa12 cuboctahedra that share corners with eight equivalent LuGa12 cuboctahedra, edges with twelve GaLu4Ga8 cuboctahedra, faces with five equivalent LuGa12 cuboctahedra, and faces with eight GaLu4Ga8 cuboctahedra. There are a spread of Lu–Ga bond distances ranging from 2.95–3.02 Å. Fe is bonded in a body-centered cubic geometry to eight Ga atoms. All Fe–Ga bond lengths are 2.48 Å. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Lu, two equivalent Fe, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.55–3.00 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Lu, two equivalent Fe, and seven Ga atoms. There are one shorter (2.55 Å) and two longer (2.96 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 11-coordinate geometry to two equivalent Lu, two equivalent Fe, and seven Ga atoms. Both Ga–Lu bond lengths are 2.95 Å. There are two shorter (2.96 Å) and four longer (3.00 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with four equivalent GaLu4Ga8 cuboctahedra, edges with eight equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with twelve GaLu4Ga8 cuboctahedra. There are four shorter (3.00 Å) and four longer (3.02 Å) Ga–Ga bond lengths. In the fifth Ga site, Ga is bonded to four equivalent Lu and eight Ga atoms to form distorted GaLu4Ga8 cuboctahedra that share corners with eight equivalent GaLu4Ga8 cuboctahedra, edges with four equivalent LuGa12 cuboctahedra, edges with eight equivalent GaLu4Ga8 cuboctahedra, faces with four equivalent LuGa12 cuboctahedra, and faces with nine GaLu4Ga8 cuboctahedra.
DOI: 10.17188/1725343
title: Materials Data on BaTm2(MoO4)4 by Materials Project

description: BaTm2(MoO4)4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.23 Å. Tm3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Tm–O bond distances ranging from 2.26–2.46 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.88 Å. In the second Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Mo–O bond distances ranging from 1.75–1.88 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Tm3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Tm3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Tm3+ and one Mo6+ atom.
DOI: 10.17188/1725344
title: Materials Data on CuC5O8 by Materials Project

description: CuC2O5(CO)3 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of twenty-four formaldehyde molecules and eight CuC2O5 clusters. In each CuC2O5 cluster, Cu2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cu–O bond distances ranging from 1.74–2.36 Å. There are two inequivalent C+2.80+ sites. In the first C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.24 Å. In the second C+2.80+ site, C+2.80+ is bonded in a single-bond geometry to one O2- atom. The C–O bond length is 1.26 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one O2- atom. The O–O bond length is 1.30 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cu2+ and one O2- atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Cu2+ and one C+2.80+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cu2+ and one C+2.80+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Cu2+ atom.
DOI: 10.17188/1725346
title: Materials Data on TaCr3(CuS4)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: 10.17188/1725347
title: Materials Data on Sn3Pb by Materials Project

description: PbSn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pb is bonded to twelve Sn atoms to form a mixture of face and corner-sharing PbSn12 cuboctahedra. There are six shorter (3.38 Å) and six longer (3.53 Å) Pb–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Pb and eight Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.32–3.49 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Pb and eight equivalent Sn atoms.
DOI: 10.17188/1725348
title: Materials Data on Sr2Sb2(SO3)5 by Materials Project

description: Sr2Sb2(SO3)5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sr2+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–3.28 Å. Sb3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There are one shorter (2.06 Å) and one longer (2.13 Å) Sb–O bond lengths. There are three inequivalent S4+ sites. In the first S4+ site, S4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.49–1.67 Å. In the second S4+ site, S4+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both S–O bond lengths are 1.48 Å. In the third S4+ site, S4+ is bonded in a water-like geometry to two O2- atoms. There is one shorter (1.51 Å) and one longer (1.53 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Sr2+, one Sb3+, and one O2- atom. The O–O bond length is 1.44 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Sr2+ and one S4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Sr2+ and one S4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one S4+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Sr2+, one Sb3+, and one S4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sr2+ and one S4+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to two equivalent O2- atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and one S4+ atom.
DOI: 10.17188/1725349
title: Materials Data on YbMg by Materials Project

description: MgYb is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to eight equivalent Yb atoms. All Mg–Yb bond lengths are 3.41 Å. Yb is bonded in a body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1725351
title: Materials Data on MgPb3 by Materials Project

description: MgPb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is two-dimensional and consists of two MgPb3 sheets oriented in the (0, 0, 1) direction. Mg is bonded in a distorted hexagonal planar geometry to six equivalent Pb atoms. All Mg–Pb bond lengths are 3.34 Å. Pb is bonded in a distorted linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1725352
title: Materials Data on Rb3PrF6 by Materials Project

description: Rb3PrF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to twelve equivalent F1- atoms to form RbF12 cuboctahedra that share corners with twelve equivalent RbF12 cuboctahedra, faces with six equivalent RbF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent PrF6 octahedra. All Rb–F bond lengths are 3.52 Å. In the second Rb1+ site, Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent PrF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.67 Å. Pr3+ is bonded to six equivalent F1- atoms to form PrF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent RbF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Pr–F bond lengths are 2.30 Å. F1- is bonded in a distorted linear geometry to five Rb1+ and one Pr3+ atom.
DOI: 10.17188/1725354
title: Materials Data on Y4V13Si2(SbO14)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: 10.17188/1725355
title: Materials Data on Cs2TlFeF6 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: 10.17188/1725356
title: Materials Data on CoH18Br2N6ClO3 by Materials Project

description: Co(NH3)6ClO3(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four azane;cobalt molecules, eight hydrobromic acid molecules, and four ClO3 clusters. In each ClO3 cluster, there are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.52 Å. In the second O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. In the third O2- site, O2- is bonded in a single-bond geometry to one Cl1- atom. The O–Cl bond length is 1.50 Å. Cl1- is bonded in a trigonal non-coplanar geometry to three O2- atoms.