cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1718091
title: Materials Data on Er(CoGe)6 by Materials Project

description: Er(CoGe)6 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Er is bonded to twelve equivalent Co and eight Ge atoms to form distorted ErCo12Ge8 hexagonal bipyramids that share faces with twenty-four equivalent CoEr2Co4Ge6 cuboctahedra and faces with six equivalent ErCo12Ge8 hexagonal bipyramids. All Er–Co bond lengths are 3.21 Å. There are two shorter (2.70 Å) and six longer (2.93 Å) Er–Ge bond lengths. Co is bonded to two equivalent Er, four equivalent Co, and six Ge atoms to form distorted CoEr2Co4Ge6 cuboctahedra that share corners with fourteen equivalent CoEr2Co4Ge6 cuboctahedra, edges with seven equivalent CoEr2Co4Ge6 cuboctahedra, faces with nine equivalent CoEr2Co4Ge6 cuboctahedra, and faces with four equivalent ErCo12Ge8 hexagonal bipyramids. All Co–Co bond lengths are 2.53 Å. There are four shorter (2.45 Å) and two longer (2.64 Å) Co–Ge bond lengths. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 12-coordinate geometry to three equivalent Er and six equivalent Co atoms. In the second Ge site, Ge is bonded in a 6-coordinate geometry to six equivalent Co atoms. In the third Ge site, Ge is bonded in a 8-coordinate geometry to one Er, six equivalent Co, and one Ge atom. The Ge–Ge bond length is 2.44 Å.
DOI: 10.17188/1718092
title: Materials Data on Na2H16SO12 by Materials Project

description: Na(H2O)6Na3H20(SO9)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one sodium;hexahydrate molecule and one Na3H20(SO9)2 ribbon oriented in the (0, 1, 0) direction. In the Na3H20(SO9)2 ribbon, there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.36–2.64 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.51 Å. There are ten 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 0.99 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. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to two Na1+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one S6+ atom. In the third O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Na1+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Na1+ and two H1+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom.
DOI: 10.17188/1718093
title: Materials Data on K2MgZr(MoO4)4 by Materials Project

description: K2MgZr(MoO4)4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.83–3.48 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six MoO4 tetrahedra. There are four shorter (2.09 Å) and two longer (2.11 Å) Mg–O bond lengths. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six MoO4 tetrahedra. There are two shorter (2.08 Å) and four longer (2.11 Å) Zr–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one MgO6 octahedra and corners with two equivalent ZrO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mo–O bond distances ranging from 1.74–1.84 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with two equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Mo–O bond distances ranging from 1.76–1.86 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to three equivalent K1+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Zr4+, and one Mo6+ atom.
DOI: 10.17188/1718094
title: Materials Data on Sr3CaHf4O12 by Materials Project

description: Sr3CaHf4O12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.84 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.90 Å. In the third Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.83 Å. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. There are two inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 20–29°. There are four shorter (2.09 Å) and two longer (2.10 Å) Hf–O bond lengths. In the second Hf4+ site, Hf4+ is bonded to six O2- atoms to form corner-sharing HfO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Hf–O bond distances ranging from 2.08–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Hf4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ca2+, and two equivalent Hf4+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Hf4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+ and two equivalent Hf4+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Hf4+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Hf4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to three Sr2+ and two Hf4+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Sr2+, one Ca2+, and two Hf4+ atoms.
DOI: 10.17188/1718095
title: Materials Data on SrNdFeRuO6 by Materials Project

description: SrNdRuFeO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 12-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.47–2.79 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.82 Å. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ru–O bond distances ranging from 2.01–2.03 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Nd3+, one Ru4+, and one Fe3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, one Ru4+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Nd3+, one Ru4+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, two equivalent Nd3+, one Ru4+, and one Fe3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Nd3+, one Ru4+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Nd3+, one Ru4+, and one Fe3+ atom.
DOI: 10.17188/1718096
title: Materials Data on GaPtO2 by Materials Project

description: PtGaO2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Pt2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Pt–O bond lengths are 2.06 Å. Ga2+ is bonded to six equivalent O2- atoms to form edge-sharing GaO6 octahedra. All Ga–O bond lengths are 1.99 Å. O2- is bonded to one Pt2+ and three equivalent Ga2+ atoms to form a mixture of distorted edge and corner-sharing OGa3Pt trigonal pyramids.
DOI: 10.17188/1718097
title: Materials Data on Rb2LiMoI6 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: 10.17188/1718098
title: Materials Data on Ti2MnGa by Materials Project

description: Ti2MnGa crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2MnGa ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Mn and one Ga atom. The Ti–Mn bond length is 2.22 Å. The Ti–Ga bond length is 2.80 Å. Mn is bonded in a linear geometry to two equivalent Ti atoms. Ga is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1718099
title: Materials Data on Ce3Sn6Ru by Materials Project

description: Ce3RuSn6 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 11-coordinate geometry to one Ru and ten Sn atoms. The Ce–Ru bond length is 3.30 Å. There are a spread of Ce–Sn bond distances ranging from 3.21–3.39 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to two equivalent Ru and ten Sn atoms. Both Ce–Ru bond lengths are 3.54 Å. There are a spread of Ce–Sn bond distances ranging from 3.19–3.75 Å. Ru is bonded in a 10-coordinate geometry to five Ce and five Sn atoms. There are a spread of Ru–Sn bond distances ranging from 2.62–2.64 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 4-coordinate geometry to six Ce and two Sn atoms. There are one shorter (2.99 Å) and one longer (3.17 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a 1-coordinate geometry to six Ce, one Ru, and two equivalent Sn atoms. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Ce, one Ru, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.96 Å. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to four Ce and two equivalent Ru atoms.
DOI: 10.17188/1718100
title: Materials Data on KAl(SO10)2 by Materials Project

description: KO6AlO6(SO4)2 crystallizes in the cubic Pa-3 space group. The structure is zero-dimensional and consists of eight sulfuric acid molecules, four AlO6 clusters, and four KO6 clusters. In each AlO6 cluster, Al is bonded in a distorted octahedral geometry to six equivalent O atoms. All Al–O bond lengths are 1.87 Å. O is bonded in a single-bond geometry to one Al atom. In each KO6 cluster, K is bonded in a hexagonal planar geometry to six equivalent O atoms. All K–O bond lengths are 3.05 Å. O is bonded in a distorted single-bond geometry to one K atom.
DOI: 10.17188/1718101
title: Materials Data on CeMg12 by Materials Project

description: Mg12Ce crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Ce atoms to form a mixture of distorted corner, edge, and face-sharing MgCe2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.90–3.14 Å. Both Mg–Ce bond lengths are 3.91 Å. In the second Mg site, Mg is bonded in a distorted q6 geometry to ten Mg and two equivalent Ce atoms. There are a spread of Mg–Mg bond distances ranging from 3.11–3.30 Å. Both Mg–Ce bond lengths are 3.64 Å. In the third Mg site, Mg is bonded in a 10-coordinate geometry to nine Mg and one Ce atom. The Mg–Mg bond length is 3.00 Å. The Mg–Ce bond length is 3.64 Å. Ce is bonded in a 12-coordinate geometry to twenty Mg atoms.
DOI: 10.17188/1718102
title: Materials Data on Li9Cr5O12 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: 10.17188/1718103
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.05 Å. In the second Mg site, Mg is bonded in a 7-coordinate geometry to two equivalent Mg and seven Si atoms. There are one shorter (3.04 Å) and one longer (3.05 Å) Mg–Mg bond lengths. There are a spread of Mg–Si bond distances ranging from 2.71–2.99 Å. In the third Mg site, Mg is bonded in a 12-coordinate geometry to four Mg and eight Si atoms. Both Mg–Mg bond lengths are 3.01 Å. There are a spread of Mg–Si bond distances ranging from 2.79–3.06 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.09 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.48–2.68 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to three equivalent Mg and six Si atoms. There are a spread of Si–Si bond distances ranging from 2.60–2.68 Å. In the third Si site, Si is bonded in a 10-coordinate geometry to three Mg and seven Si atoms. There are a spread of Si–Si bond distances ranging from 2.55–2.94 Å. In the fourth Si site, Si is bonded in a 10-coordinate geometry to six Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.52–2.88 Å. In the fifth Si site, Si is bonded in a 1-coordinate geometry to three Mg and seven Si atoms. There are one shorter (2.76 Å) and one longer (2.81 Å) Si–Si bond lengths. In the sixth Si site, Si is bonded in a 6-coordinate geometry to four Mg and four Si atoms. In the seventh Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. There are one shorter (2.76 Å) and one longer (2.77 Å) Si–Si bond lengths. In the eighth Si site, Si is bonded in a 10-coordinate geometry to four Mg and six Si atoms.
DOI: 10.17188/1718104
title: Materials Data on MgSeO9 by Materials Project

description: MgO6SeO3 crystallizes in the trigonal R3 space group. The structure is three-dimensional and consists of three SeO3 clusters and one MgO6 framework. In each SeO3 cluster, Se is bonded in a trigonal planar geometry to three equivalent O atoms. All Se–O bond lengths are 1.63 Å. O is bonded in a single-bond geometry to one Se atom. In the MgO6 framework, Mg is bonded in an octahedral geometry to six O atoms. All Mg–O bond lengths are 2.20 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one O atom. The O–O bond length is 1.28 Å. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Mg and one O atom.
DOI: 10.17188/1718106
title: Materials Data on Li2InSb by Materials Project

description: Li2SbIn is Cyanogen Chloride-like structured and crystallizes in the orthorhombic Immm space group. The structure is zero-dimensional and consists of two indium, elemental molecules and two Li2Sb clusters. In each Li2Sb cluster, Li1+ is bonded in a single-bond geometry to one Sb3- atom. The Li–Sb bond length is 2.61 Å. Sb3- is bonded in a linear geometry to two equivalent Li1+ atoms.
DOI: 10.17188/1718107
title: Materials Data on InSn3 by Materials Project

description: InSn3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In is bonded to twelve equivalent Sn atoms to form InSn12 cuboctahedra that share corners with twelve equivalent InSn12 cuboctahedra, edges with twenty-four equivalent SnIn4Sn8 cuboctahedra, faces with six equivalent InSn12 cuboctahedra, and faces with twelve equivalent SnIn4Sn8 cuboctahedra. All In–Sn bond lengths are 3.41 Å. Sn is bonded to four equivalent In and eight equivalent Sn atoms to form SnIn4Sn8 cuboctahedra that share corners with twelve equivalent SnIn4Sn8 cuboctahedra, edges with eight equivalent InSn12 cuboctahedra, edges with sixteen equivalent SnIn4Sn8 cuboctahedra, faces with four equivalent InSn12 cuboctahedra, and faces with fourteen equivalent SnIn4Sn8 cuboctahedra. All Sn–Sn bond lengths are 3.41 Å.
DOI: 10.17188/1718108
title: Materials Data on PtCl4O5 by Materials Project

description: PtO3Cl4O2 crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of four molecular oxygen molecules and four PtO3Cl4 clusters. In each PtO3Cl4 cluster, Pt is bonded in a 6-coordinate geometry to two O and four Cl atoms. There are one shorter (1.83 Å) and one longer (2.69 Å) Pt–O bond lengths. There are a spread of Pt–Cl bond distances ranging from 2.27–2.34 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Pt and one O atom. The O–O bond length is 1.22 Å. In the second O site, O is bonded in a single-bond geometry to one Pt atom. In the third O site, O is bonded in a single-bond geometry to one O atom. There are four inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Pt atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Pt atom. In the third Cl site, Cl is bonded in a single-bond geometry to one Pt atom. In the fourth Cl site, Cl is bonded in a single-bond geometry to one Pt atom.
DOI: 10.17188/1718109
title: Materials Data on KLi(BH4)2 by Materials Project

description: LiK(BH4)2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to fourteen H+0.50+ atoms. There are a spread of K–H bond distances ranging from 2.73–3.05 Å. Li1+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.95–2.18 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to two equivalent K1+, one Li1+, and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a 4-coordinate geometry to two equivalent K1+, one Li1+, and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to two equivalent K1+, one Li1+, and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted water-like geometry to one K1+, one Li1+, and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one K1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to three equivalent K1+ and one B3- atom.
DOI: 10.17188/1718110
title: Materials Data on MnO2 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: 10.17188/1718111
title: Materials Data on Na3VSi4(HO6)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: 10.17188/1718112
title: Materials Data on Bi2O3 by Materials Project

description: Bi2O3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.85 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.18 Å) and three longer (2.85 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to five Bi3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four Bi3+ atoms.
DOI: 10.17188/1718113
title: Materials Data on Li3NiPCO7 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