cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1747678
title: Materials Data on KWNClF5 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: 10.17188/1747679
title: Materials Data on Li2ZnCd by Materials Project

description: Li2CdZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2CdZn ribbons oriented in the (0, 1, 0) direction. Li is bonded in a linear geometry to one Cd and one Zn atom. The Li–Cd bond length is 2.88 Å. The Li–Zn bond length is 2.79 Å. Cd is bonded in a linear geometry to two equivalent Li atoms. Zn is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1747680
title: Materials Data on Be4Si2O9 by Materials Project

description: Be4Si2O9 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Be sites. In the first Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with two SiO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.67 Å. In the second Be site, Be is bonded to four O atoms to form BeO4 tetrahedra that share corners with four BeO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.65–1.71 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra and corners with four BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with eight BeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Be and one Si atom. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Be atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two equivalent Si atoms. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Be and one Si atom. In the fifth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Be and one Si atom. In the sixth O site, O is bonded in a trigonal planar geometry to two Be and one Si atom.
DOI: 10.17188/1747681
title: Materials Data on Ba10IBr4N5 by Materials Project

description: Ba10N5IBr4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are five inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to three N3-, one I1-, and two Br1- atoms to form a mixture of distorted corner and edge-sharing BaIBr2N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ba–N bond distances ranging from 2.81–2.86 Å. The Ba–I bond length is 3.56 Å. Both Ba–Br bond lengths are 3.53 Å. In the second Ba2+ site, Ba2+ is bonded to three N3-, one I1-, and two equivalent Br1- atoms to form a mixture of distorted corner and edge-sharing BaIBr2N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.81 Å) and two longer (2.86 Å) Ba–N bond lengths. The Ba–I bond length is 3.56 Å. There are one shorter (3.52 Å) and one longer (3.53 Å) Ba–Br bond lengths. In the third Ba2+ site, Ba2+ is bonded to three N3- and three Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are two shorter (2.85 Å) and one longer (2.86 Å) Ba–N bond lengths. All Ba–Br bond lengths are 3.51 Å. In the fourth Ba2+ site, Ba2+ is bonded to three N3- and three Br1- atoms to form a mixture of distorted corner and edge-sharing BaBr3N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are a spread of Ba–N bond distances ranging from 2.84–2.86 Å. There are two shorter (3.51 Å) and one longer (3.52 Å) Ba–Br bond lengths. In the fifth Ba2+ site, Ba2+ is bonded to three N3-, one I1-, and two Br1- atoms to form a mixture of distorted corner and edge-sharing BaIBr2N3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are one shorter (2.82 Å) and two longer (2.85 Å) Ba–N bond lengths. The Ba–I bond length is 3.56 Å. There are one shorter (3.53 Å) and one longer (3.54 Å) Ba–Br bond lengths. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the second N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. In the third N3- site, N3- is bonded to six Ba2+ atoms to form edge-sharing NBa6 octahedra. I1- is bonded in a 12-coordinate geometry to six Ba2+ atoms. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms. In the second Br1- site, Br1- is bonded in a 6-coordinate geometry to six Ba2+ atoms.
DOI: 10.17188/1747682
title: Materials Data on LaB5NO14 by Materials Project

description: LaB5NO14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.27–2.94 Å. There are five inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.52 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.50 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.39 Å. N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a linear geometry to one La and one B atom. In the second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one La and two B atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to one La and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one La and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one N atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one La and one O atom.
DOI: 10.17188/1747683
title: Materials Data on Nb6PtAu by Materials Project

description: Nb6PtAu crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent Pt, and two equivalent Au atoms. There are one shorter (2.57 Å) and one longer (2.66 Å) Nb–Nb bond lengths. Both Nb–Pt bond lengths are 2.91 Å. Both Nb–Au bond lengths are 2.93 Å. Pt is bonded to twelve equivalent Nb atoms to form PtNb12 cuboctahedra that share edges with six equivalent PtNb12 cuboctahedra and faces with eight equivalent AuNb12 cuboctahedra. Au is bonded to twelve equivalent Nb atoms to form AuNb12 cuboctahedra that share edges with six equivalent AuNb12 cuboctahedra and faces with eight equivalent PtNb12 cuboctahedra.
DOI: 10.17188/1747685
title: Materials Data on Li4V3Co3(SnO8)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: 10.17188/1747686
title: Materials Data on Cs3GdCl6 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: 10.17188/1747687
title: Materials Data on Ho5(CoSn3)6 by Materials Project

description: Ho5(CoSn3)6 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a 12-coordinate geometry to six Co and twelve Sn atoms. There are two shorter (3.44 Å) and four longer (3.48 Å) Ho–Co bond lengths. There are a spread of Ho–Sn bond distances ranging from 3.32–3.37 Å. In the second Ho site, Ho is bonded in a 1-coordinate geometry to three Co and ten Sn atoms. There are a spread of Ho–Co bond distances ranging from 3.00–3.05 Å. There are a spread of Ho–Sn bond distances ranging from 3.08–3.33 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to three Ho and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.57–2.76 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to three Ho and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.60–2.75 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 2-coordinate geometry to three Ho and two Co atoms. In the second Sn site, Sn is bonded in a 6-coordinate geometry to three Ho, two equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the third Sn site, Sn is bonded in a distorted hexagonal planar geometry to three equivalent Ho and three Co atoms. In the fourth Sn site, Sn is bonded in a 6-coordinate geometry to three Ho, two Co, and one Sn atom. The Sn–Sn bond length is 3.00 Å. In the fifth Sn site, Sn is bonded in a 6-coordinate geometry to three Ho, two equivalent Co, and one Sn atom. In the sixth Sn site, Sn is bonded in a distorted L-shaped geometry to two equivalent Ho atoms.
DOI: 10.17188/1747689
title: Materials Data on Rb3GaCl6 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: 10.17188/1747690
title: Materials Data on Yb4MgCu by Materials Project

description: MgYb4Cu crystallizes in the cubic F-43m space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Yb atoms to form a mixture of corner and face-sharing MgYb9Mg3 cuboctahedra. All Mg–Mg bond lengths are 3.20 Å. There are a spread of Mg–Yb bond distances ranging from 3.48–3.67 Å. There are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 3-coordinate geometry to three equivalent Mg and three equivalent Cu atoms. All Yb–Cu bond lengths are 2.95 Å. In the second Yb site, Yb is bonded in a bent 150 degrees geometry to two equivalent Mg and two equivalent Cu atoms. Both Yb–Cu bond lengths are 2.95 Å. In the third Yb site, Yb is bonded in a 4-coordinate geometry to two equivalent Mg and two equivalent Cu atoms. Both Yb–Cu bond lengths are 3.62 Å. Cu is bonded in a 6-coordinate geometry to nine Yb atoms.
DOI: 10.17188/1747691
title: Materials Data on UPt2Au3 by Materials Project

description: UPt2Au3 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. U4+ is bonded in a 6-coordinate geometry to six equivalent Pt2- atoms. There are two shorter (3.15 Å) and four longer (3.22 Å) U–Pt bond lengths. Pt2- is bonded to three equivalent U4+, two equivalent Pt2-, and seven Au atoms to form a mixture of corner, edge, and face-sharing PtU3Pt2Au7 cuboctahedra. There are one shorter (2.74 Å) and one longer (2.76 Å) Pt–Pt bond lengths. There are a spread of Pt–Au bond distances ranging from 2.72–3.20 Å. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 12-coordinate geometry to six equivalent Pt2- and six equivalent Au atoms. There are two shorter (3.18 Å) and four longer (3.21 Å) Au–Au bond lengths. In the second Au site, Au is bonded in a 12-coordinate geometry to four equivalent Pt2- and three equivalent Au atoms.
DOI: 10.17188/1747692
title: Materials Data on Ti2Mn3Fe3O16 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: 10.17188/1747693
title: Materials Data on Li2FeSiO4 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: 10.17188/1747694
title: Materials Data on Fe(W3Cl7)2 by Materials Project

description: Fe(W3Cl7)2 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. W2+ is bonded to five Cl1- atoms to form WCl5 square pyramids that share a cornercorner with one FeCl6 octahedra and edges with four equivalent WCl5 square pyramids. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–Cl bond distances ranging from 2.49–2.51 Å. Fe2+ is bonded to six equivalent Cl1- atoms to form FeCl6 octahedra that share corners with six equivalent WCl5 square pyramids. All Fe–Cl bond lengths are 2.40 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent W2+ atoms. In the second Cl1- site, Cl1- is bonded in a 9-coordinate geometry to three equivalent W2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to one W2+ and one Fe2+ atom.
DOI: 10.17188/1747695
title: Materials Data on MoC4(O2F3)2 by Materials Project

description: Mo(CO2)2(CF3)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four fluoroform molecules and one Mo(CO2)2 ribbon oriented in the (1, 0, 0) direction. In the Mo(CO2)2 ribbon, Mo6+ is bonded to five O2- atoms to form distorted edge-sharing MoO5 trigonal bipyramids. There are a spread of Mo–O bond distances ranging from 2.22–2.58 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. In the second C2+ site, C2+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C2+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mo6+ and one C2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mo6+ and one C2+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Mo6+ and one C2+ atom.
DOI: 10.17188/1747696
title: Materials Data on MgCd(CO3)2 by Materials Project

description: CdMg(CO3)2 is Calcite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent CdO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Mg–O bond lengths are 2.11 Å. Cd2+ is bonded to six equivalent O2- atoms to form CdO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Cd–O bond lengths are 2.36 Å. C4+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All C–O bond lengths are 1.30 Å. O2- is bonded in a distorted trigonal planar geometry to one Mg2+, one Cd2+, and one C4+ atom.
DOI: 10.17188/1747697
title: Materials Data on Mo(C2N3)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: 10.17188/1747698
title: Materials Data on Ti2NbZn by Materials Project

description: Ti2NbZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2NbZn ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Nb and one Zn atom. The Ti–Nb bond length is 2.23 Å. The Ti–Zn bond length is 2.82 Å. Nb is bonded in a linear geometry to two equivalent Ti atoms. Zn is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1747699
title: Materials Data on LaAl2Ag3 by Materials Project

description: LaAg3Al2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. La is bonded in a 6-coordinate geometry to ten Ag and eight equivalent Al atoms. There are a spread of La–Ag bond distances ranging from 3.17–3.59 Å. All La–Al bond lengths are 3.62 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent La, four equivalent Ag, and four equivalent Al atoms to form distorted AgLa4Al4Ag4 cuboctahedra that share corners with eight equivalent AgLa4Al4Ag4 cuboctahedra, corners with eight equivalent AlLa4Al2Ag6 cuboctahedra, edges with two equivalent AgLa4Al4Ag4 cuboctahedra, edges with eight equivalent AlLa4Al2Ag6 cuboctahedra, faces with two equivalent AgLa4Al4Ag4 cuboctahedra, and faces with eight equivalent AlLa4Al2Ag6 cuboctahedra. All Ag–Ag bond lengths are 2.85 Å. All Ag–Al bond lengths are 2.80 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to three equivalent La, two equivalent Ag, and four equivalent Al atoms. All Ag–Al bond lengths are 2.77 Å. Al is bonded to four equivalent La, six Ag, and two equivalent Al atoms to form distorted AlLa4Al2Ag6 cuboctahedra that share corners with four equivalent AgLa4Al4Ag4 cuboctahedra, corners with twelve equivalent AlLa4Al2Ag6 cuboctahedra, edges with four equivalent AgLa4Al4Ag4 cuboctahedra, edges with six equivalent AlLa4Al2Ag6 cuboctahedra, faces with four equivalent AgLa4Al4Ag4 cuboctahedra, and faces with six equivalent AlLa4Al2Ag6 cuboctahedra. Both Al–Al bond lengths are 2.76 Å.
DOI: 10.17188/1747700
title: Materials Data on MgSi by Materials Project

description: MgSi is Magnesium tetraboride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.78–3.11 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–3.22 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.92 Å. In the fourth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.80–2.98 Å. In the fifth Mg site, Mg is bonded to five Si atoms to form distorted corner-sharing MgSi5 tetrahedra. There are a spread of Mg–Si bond distances ranging from 2.65–3.17 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.68–3.09 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.42 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.41 Å) and one longer (2.46 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. There are one shorter (2.47 Å) and one longer (2.53 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to five Mg and four Si atoms. In the fifth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. The Si–Si bond length is 2.43 Å. In the sixth Si site, Si is bonded in a 8-coordinate geometry to seven Mg and one Si atom.