cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697864
title: Materials Data on Ba2Sr2La2Cu6O13 by Materials Project

description: Ba2Sr2La2Cu6O13 crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.04 Å. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.67–2.97 Å. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.49–2.57 Å. There are three inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.44 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.24 Å. In the third Cu2+ site, Cu2+ is bonded in a T-shaped geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.82–1.91 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Ba2+ and two Cu2+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Sr2+ and two Cu2+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the seventh O2- site, O2- is bonded to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted corner-sharing OBa2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two equivalent Cu2+ atoms. In the ninth O2- site, O2- is bonded to two equivalent Sr2+, two equivalent La3+, and two equivalent Cu2+ atoms to form distorted corner-sharing OSr2La2Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°.
DOI: 10.17188/1697865
title: Materials Data on ZnCu2GeS4 by Materials Project

description: Cu2ZnGeS4 is Stannite-like structured and crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with four equivalent ZnS4 tetrahedra, and corners with four equivalent GeS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.29–2.32 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent GeS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.38 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight equivalent CuS4 tetrahedra. There are one shorter (2.26 Å) and three longer (2.27 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the second S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra. In the third S2- site, S2- is bonded to two equivalent Cu1+, one Zn2+, and one Ge4+ atom to form corner-sharing SZnCu2Ge tetrahedra.
DOI: 10.17188/1697866
title: Materials Data on Y2AlTl by Materials Project

description: Y2TlAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Y2TlAl ribbons oriented in the (1, 0, 0) direction. Y is bonded in a linear geometry to one Tl and one Al atom. The Y–Tl bond length is 3.01 Å. The Y–Al bond length is 2.90 Å. Tl is bonded in a linear geometry to two equivalent Y atoms. Al is bonded in a linear geometry to two equivalent Y atoms.
DOI: 10.17188/1697867
title: Materials Data on Li5MnO3F 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: 10.17188/1697868
title: Materials Data on Mg16Al12Sn by Materials Project

description: Mg16Al12Sn crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.94–3.16 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to six Mg, five Al, and one Sn atom. There are two shorter (3.16 Å) and two longer (3.17 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 2.93–3.22 Å. The Mg–Sn bond length is 3.08 Å. In the third Mg site, Mg is bonded in a 1-coordinate geometry to three equivalent Mg, twelve Al, and one Sn atom. All Mg–Mg bond lengths are 3.16 Å. There are a spread of Mg–Al bond distances ranging from 3.17–3.26 Å. The Mg–Sn bond length is 3.08 Å. In the fourth Mg site, Mg is bonded in a 10-coordinate geometry to four Mg and six Al atoms. Both Mg–Mg bond lengths are 3.05 Å. There are a spread of Mg–Al bond distances ranging from 3.10–3.13 Å. In the fifth Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five Al atoms. Both Mg–Mg bond lengths are 3.19 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.17 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted q6 geometry to eight Mg and three Al atoms. There are one shorter (2.69 Å) and two longer (2.79 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 11-coordinate geometry to eight Mg and three Al atoms. Both Al–Al bond lengths are 2.75 Å. In the third Al site, Al is bonded in a 11-coordinate geometry to seven Mg, three Al, and one Sn atom. There are one shorter (2.76 Å) and one longer (2.81 Å) Al–Al bond lengths. The Al–Sn bond length is 3.11 Å. Sn is bonded in a 10-coordinate geometry to four Mg and six equivalent Al atoms.
DOI: 10.17188/1697869
title: Materials Data on Ho2(MoO4)3 by Materials Project

description: Ho2Mo3O12 crystallizes in the orthorhombic Pba2 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.23–2.44 Å. In the second Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.47 Å. There are three 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 1.78–1.83 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 1.78–1.84 Å. In the third Mo6+ site, Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.79 Å) and one longer (1.80 Å) Mo–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Mo6+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the tenth O2- site, O2- is bonded in a linear geometry to one Ho3+ and one Mo6+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ho3+ and one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ho3+ and one Mo6+ atom.
DOI: 10.17188/1697870
title: Materials Data on YB3H15N by Materials Project

description: YB3NH15 crystallizes in the orthorhombic Cmc2_1 space group. The structure is two-dimensional and consists of two YB3NH15 sheets oriented in the (0, 0, 1) direction. Y3+ is bonded in a 12-coordinate geometry to one N3- and eleven H+0.60+ atoms. The Y–N bond length is 2.50 Å. There are a spread of Y–H bond distances ranging from 2.31–2.45 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.60+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.24 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.60+ atoms. All B–H bond lengths are 1.23 Å. N3- is bonded in a trigonal non-coplanar geometry to one Y3+ and three H+0.60+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are nine inequivalent H+0.60+ sites. In the first H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the second H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the third H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fourth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.60+ site, H+0.60+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the seventh H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the eighth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one B3- atom. In the ninth H+0.60+ site, H+0.60+ is bonded in a single-bond geometry to one Y3+ and one B3- atom.
DOI: 10.17188/1697871
title: Materials Data on BaSr4Ti5O15 by Materials Project

description: BaSr4Ti5O15 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight equivalent SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, and faces with eight equivalent TiO6 octahedra. There are four shorter (2.80 Å) and eight longer (2.85 Å) Ba–O bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, corners with eight SrO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.75–2.80 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, and faces with eight TiO6 octahedra. All Sr–O bond lengths are 2.80 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra, faces with four equivalent BaO12 cuboctahedra, and faces with four equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are a spread of Ti–O bond distances ranging from 1.96–1.98 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ti–O bond lengths are 1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+ and two equivalent Ti4+ atoms to form a mixture of distorted edge and corner-sharing OBa4Ti2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent Sr2+, and two equivalent Ti4+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+ and two equivalent Ti4+ atoms. In the sixth O2- site, O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ti4+ atoms.
DOI: 10.17188/1697872
title: Materials Data on NdInCu4 by Materials Project

description: NdCu4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to twelve equivalent Cu and four equivalent In atoms. All Nd–Cu bond lengths are 3.05 Å. All Nd–In bond lengths are 3.18 Å. Cu is bonded to three equivalent Nd, six equivalent Cu, and three equivalent In atoms to form a mixture of edge, corner, and face-sharing CuNd3In3Cu6 cuboctahedra. There are three shorter (2.59 Å) and three longer (2.61 Å) Cu–Cu bond lengths. All Cu–In bond lengths are 3.05 Å. In is bonded in a 4-coordinate geometry to four equivalent Nd and twelve equivalent Cu atoms.
DOI: 10.17188/1697873
title: Materials Data on Li4V3(CO3)6 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: 10.17188/1697874
title: Materials Data on Rb2LiVS2 by Materials Project

description: Rb2LiVS2 crystallizes in the orthorhombic Fddd space group. The structure is two-dimensional and consists of four Rb2LiVS2 sheets oriented in the (0, 0, 1) direction. Rb is bonded in a 4-coordinate geometry to four equivalent S atoms. There are two shorter (3.34 Å) and two longer (3.36 Å) Rb–S bond lengths. Li is bonded in a linear geometry to two equivalent S atoms. Both Li–S bond lengths are 2.34 Å. V is bonded in a linear geometry to two equivalent S atoms. Both V–S bond lengths are 2.34 Å. S is bonded in a 2-coordinate geometry to four equivalent Rb, one Li, and one V atom.
DOI: 10.17188/1697875
title: Materials Data on LuRhO3 by Materials Project

description: LuRhO3 is Orthorhombic Perovskite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Lu3+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Lu–O bond distances ranging from 2.18–2.70 Å. Rh3+ is bonded to six O2- atoms to form corner-sharing RhO6 octahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are four shorter (2.07 Å) and two longer (2.08 Å) Rh–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Lu3+ and two equivalent Rh3+ atoms to form distorted corner-sharing OLu2Rh2 trigonal pyramids. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Lu3+ and two equivalent Rh3+ atoms.
DOI: 10.17188/1697876
title: Materials Data on CsHS by Materials Project

description: HSCs crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four equivalent H1+ and four equivalent S2- atoms. All Cs–H bond lengths are 3.24 Å. All Cs–S bond lengths are 3.75 Å. In the second Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to four equivalent H1+ and four equivalent S2- atoms. All Cs–H bond lengths are 3.30 Å. All Cs–S bond lengths are 3.72 Å. H1+ is bonded in a distorted single-bond geometry to four Cs1+ and one S2- atom. The H–S bond length is 1.36 Å. S2- is bonded in a single-bond geometry to four Cs1+ and one H1+ atom.
DOI: 10.17188/1697877
title: Materials Data on BaV2H2Se2O11 by Materials Project

description: BaV2H2Se2O11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.19 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.63–1.98 Å. In the second V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.29 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.77 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Se–O bond distances ranging from 1.69–1.78 Å. There are eleven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ba2+, one V5+, and one Se4+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Ba2+ and two H1+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+, one V5+, and one Se4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ba2+, one V5+, and one Se4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one V5+, and one Se4+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one V5+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Se4+ atom.
DOI: 10.17188/1697878
title: Materials Data on H12C2S(N5O4)2 by Materials Project

description: C2H12S(N5O4)2 crystallizes in the orthorhombic Fdd2 space group. The structure is two-dimensional and consists of four C2H12S(N5O4)2 sheets oriented in the (0, 0, 1) direction. C4+ is bonded in a trigonal planar geometry to three N+0.20- atoms. There is one shorter (1.32 Å) and two longer (1.36 Å) C–N bond length. There are five inequivalent N+0.20- sites. In the first N+0.20- site, N+0.20- is bonded in a distorted bent 120 degrees geometry to one C4+ and one N+0.20- atom. The N–N bond length is 1.33 Å. In the second N+0.20- site, N+0.20- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+0.20- site, N+0.20- is bonded in a distorted bent 120 degrees geometry to one N+0.20- and two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) N–O bond length. In the fourth N+0.20- site, N+0.20- is bonded in a trigonal non-coplanar geometry to one N+0.20- and three H1+ atoms. The N–N bond length is 1.42 Å. There is one shorter (1.04 Å) and two longer (1.07 Å) N–H bond length. In the fifth N+0.20- site, N+0.20- is bonded in a 2-coordinate geometry to one C4+, one N+0.20-, and one H1+ atom. The N–H bond length is 1.03 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- and one O2- atom. The H–O bond length is 1.69 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+0.20- and one O2- atom. The H–O bond length is 1.69 Å. S2- is bonded in a tetrahedral geometry to four O2- atoms. All S–O bond lengths are 1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one H1+ and one S2- atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N+0.20- atom.
DOI: 10.17188/1697879
title: Materials Data on BaGe3 by Materials Project

description: BaGe3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ba is bonded to twelve equivalent Ge atoms to form a mixture of distorted corner and face-sharing BaGe12 cuboctahedra. There are six shorter (3.46 Å) and six longer (3.60 Å) Ba–Ge bond lengths. Ge is bonded in a 10-coordinate geometry to four equivalent Ba and six equivalent Ge atoms. There are two shorter (2.61 Å) and four longer (3.03 Å) Ge–Ge bond lengths.
DOI: 10.17188/1697880
title: Materials Data on Cs2HCl by Materials Project

description: Cs2HCl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Cs2HCl ribbons oriented in the (1, 0, 0) direction. Cs1+ is bonded in a linear geometry to one H1- and one Cl1- atom. The Cs–H bond length is 2.77 Å. The Cs–Cl bond length is 3.23 Å. H1- is bonded in a linear geometry to two equivalent Cs1+ atoms. Cl1- is bonded in a linear geometry to two equivalent Cs1+ atoms.
DOI: 10.17188/1697881
title: Materials Data on K5In(MoO4)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: 10.17188/1697883
title: Materials Data on Sr2FeCoO6 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