cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1732999
title: Materials Data on UCu4(MoO8)2 by Materials Project

description: UCu4(MoO8)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. U is bonded to six O atoms to form UO6 octahedra that share corners with four equivalent MoO4 tetrahedra. There are two shorter (1.82 Å) and four longer (2.23 Å) U–O bond lengths. Mo is bonded to four O atoms to form MoO4 tetrahedra that share corners with two equivalent UO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of Mo–O bond distances ranging from 1.75–1.82 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share a cornercorner with one MoO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.90–2.34 Å. In the second Cu site, Cu is bonded to six O atoms to form distorted CuO6 octahedra that share corners with two equivalent MoO4 tetrahedra and edges with six CuO6 octahedra. There are a spread of Cu–O bond distances ranging from 1.82–2.45 Å. There are six inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Cu atoms. In the second O site, O is bonded in a single-bond geometry to one Mo atom. In the third O site, O is bonded in a 2-coordinate geometry to three Cu atoms. In the fourth O site, O is bonded in a single-bond geometry to one U atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one U and one Mo atom. In the sixth O site, O is bonded in a 1-coordinate geometry to one Mo and three Cu atoms.
DOI: 10.17188/1733000
title: Materials Data on Mn2CoN2 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: 10.17188/1733001
title: Materials Data on Li2HgBi by Materials Project

description: Li2HgBi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Li2HgBi ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to one Hg and one Bi atom. The Li–Hg bond length is 2.84 Å. The Li–Bi bond length is 2.72 Å. Hg is bonded in a linear geometry to two equivalent Li atoms. Bi is bonded in a linear geometry to two equivalent Li atoms.
DOI: 10.17188/1733002
title: Materials Data on Li4Mn7O12 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: 10.17188/1733003
title: Materials Data on LaMg2 by Materials Project

description: Mg2La crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Mg is bonded to seven equivalent Mg and five equivalent La atoms to form distorted MgLa5Mg7 cuboctahedra that share corners with six equivalent LaLa2Mg10 cuboctahedra, corners with twelve equivalent MgLa5Mg7 cuboctahedra, edges with four equivalent LaLa2Mg10 cuboctahedra, edges with fourteen equivalent MgLa5Mg7 cuboctahedra, faces with eight equivalent LaLa2Mg10 cuboctahedra, and faces with twelve equivalent MgLa5Mg7 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.37–3.50 Å. There are a spread of Mg–La bond distances ranging from 3.36–3.53 Å. La is bonded to ten equivalent Mg and two equivalent La atoms to form LaLa2Mg10 cuboctahedra that share corners with six equivalent LaLa2Mg10 cuboctahedra, corners with twelve equivalent MgLa5Mg7 cuboctahedra, edges with eight equivalent MgLa5Mg7 cuboctahedra, edges with ten equivalent LaLa2Mg10 cuboctahedra, faces with four equivalent LaLa2Mg10 cuboctahedra, and faces with sixteen equivalent MgLa5Mg7 cuboctahedra. Both La–La bond lengths are 3.38 Å.
DOI: 10.17188/1733004
title: Materials Data on La9Sb5CO4 by Materials Project

description: La9CSb5O4 crystallizes in the tetragonal P4/n space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted single-bond geometry to one C4- and five Sb3- atoms. The La–C bond length is 2.35 Å. There are four shorter (3.39 Å) and one longer (3.49 Å) La–Sb bond lengths. In the second La3+ site, La3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of La–Sb bond distances ranging from 3.34–3.38 Å. The La–O bond length is 2.32 Å. In the third La3+ site, La3+ is bonded in a 4-coordinate geometry to one C4-, two equivalent Sb3-, and three equivalent O2- atoms. The La–C bond length is 2.63 Å. There are one shorter (3.52 Å) and one longer (3.61 Å) La–Sb bond lengths. There are a spread of La–O bond distances ranging from 2.36–2.52 Å. C4- is bonded to five La3+ atoms to form distorted CLa5 trigonal bipyramids that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded to five La3+ atoms to form distorted SbLa5 square pyramids that share corners with four equivalent OLa4 tetrahedra and a cornercorner with one CLa5 trigonal bipyramid. In the second Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven La3+ atoms. O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, a cornercorner with one CLa5 trigonal bipyramid, an edgeedge with one OLa4 tetrahedra, and an edgeedge with one CLa5 trigonal bipyramid.
DOI: 10.17188/1733005
title: Materials Data on KCa3 by Materials Project

description: KCa3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. K is bonded to twelve Ca atoms to form KCa12 cuboctahedra that share corners with four equivalent KCa12 cuboctahedra, corners with eight equivalent CaK4Ca8 cuboctahedra, edges with eight equivalent KCa12 cuboctahedra, edges with sixteen equivalent CaK4Ca8 cuboctahedra, faces with four equivalent KCa12 cuboctahedra, and faces with fourteen CaK4Ca8 cuboctahedra. There are four shorter (4.03 Å) and eight longer (4.08 Å) K–Ca bond lengths. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded to four equivalent K and eight Ca atoms to form CaK4Ca8 cuboctahedra that share corners with twelve equivalent CaK4Ca8 cuboctahedra, edges with eight equivalent KCa12 cuboctahedra, edges with sixteen CaK4Ca8 cuboctahedra, faces with four equivalent KCa12 cuboctahedra, and faces with fourteen CaK4Ca8 cuboctahedra. There are four shorter (4.03 Å) and four longer (4.08 Å) Ca–Ca bond lengths. In the second Ca site, Ca is bonded to four equivalent K and eight equivalent Ca atoms to form CaK4Ca8 cuboctahedra that share corners with four equivalent CaK4Ca8 cuboctahedra, corners with eight equivalent KCa12 cuboctahedra, edges with twenty-four CaK4Ca8 cuboctahedra, faces with six equivalent KCa12 cuboctahedra, and faces with twelve CaK4Ca8 cuboctahedra.
DOI: 10.17188/1733006
title: Materials Data on Tc3Ge by Materials Project

description: Tc3Ge is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc+1.33- is bonded to eight equivalent Tc+1.33- and four equivalent Ge4+ atoms to form TcTc8Ge4 cuboctahedra that share corners with four equivalent GeTc12 cuboctahedra, corners with fourteen equivalent TcTc8Ge4 cuboctahedra, edges with six equivalent GeTc12 cuboctahedra, edges with twelve equivalent TcTc8Ge4 cuboctahedra, faces with four equivalent GeTc12 cuboctahedra, and faces with sixteen equivalent TcTc8Ge4 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.69–2.79 Å. There are two shorter (2.72 Å) and two longer (2.74 Å) Tc–Ge bond lengths. Ge4+ is bonded to twelve equivalent Tc+1.33- atoms to form GeTc12 cuboctahedra that share corners with six equivalent GeTc12 cuboctahedra, corners with twelve equivalent TcTc8Ge4 cuboctahedra, edges with eighteen equivalent TcTc8Ge4 cuboctahedra, faces with eight equivalent GeTc12 cuboctahedra, and faces with twelve equivalent TcTc8Ge4 cuboctahedra.
DOI: 10.17188/1733007
title: Materials Data on Cs2TaCuBr6 by Materials Project

description: Cs2TaCuBr6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, faces with four equivalent TaBr6 octahedra, and faces with four equivalent CuBr6 octahedra. All Cs–Br bond lengths are 3.82 Å. Ta3+ is bonded to six equivalent Br1- atoms to form TaBr6 octahedra that share corners with six equivalent CuBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ta–Br bond lengths are 2.66 Å. Cu1+ is bonded to six equivalent Br1- atoms to form CuBr6 octahedra that share corners with six equivalent TaBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Br bond lengths are 2.74 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Ta3+, and one Cu1+ atom.
DOI: 10.17188/1733008
title: Materials Data on Na3RhF6 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: 10.17188/1733009
title: Materials Data on Al(WF5)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: 10.17188/1733010
title: Materials Data on Ho4MnGe8 by Materials Project

description: Ho4MnGe8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.93–3.23 Å. In the second Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 2.97–3.14 Å. In the third Ho site, Ho is bonded in a 4-coordinate geometry to four equivalent Mn and ten Ge atoms. All Ho–Mn bond lengths are 3.22 Å. There are a spread of Ho–Ge bond distances ranging from 3.05–3.38 Å. In the fourth Ho site, Ho is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Ho–Ge bond distances ranging from 3.00–3.26 Å. Mn is bonded in a 5-coordinate geometry to four equivalent Ho and five Ge atoms. There are two shorter (2.33 Å) and three longer (2.37 Å) Mn–Ge bond lengths. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Ho, one Mn, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.64 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Ho and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to six Ho and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 2-coordinate geometry to four Ho and two equivalent Mn atoms. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Ho and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.90 Å. In the seventh Ge site, Ge is bonded in a 2-coordinate geometry to four Ho and two equivalent Mn atoms. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to four Ho and four equivalent Ge atoms.
DOI: 10.17188/1733011
title: Materials Data on NdBr2Cl by Materials Project

description: NdBr2Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to seven Br1- and two Cl1- atoms. There are a spread of Nd–Br bond distances ranging from 3.02–3.18 Å. There are one shorter (3.05 Å) and one longer (3.15 Å) Nd–Cl bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to five Br1- and four Cl1- atoms. There are a spread of Nd–Br bond distances ranging from 3.04–3.27 Å. There are two shorter (2.89 Å) and two longer (2.92 Å) Nd–Cl bond lengths. There are four inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the second Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. In the third Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the fourth Br1- site, Br1- is bonded in a 3-coordinate geometry to three Nd3+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted trigonal non-coplanar geometry to three Nd3+ atoms.
DOI: 10.17188/1733012
title: Materials Data on Co2Ge5N8 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: 10.17188/1733013
title: Materials Data on U3O10 by Materials Project

description: U3O10 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent U sites. In the first U site, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with four equivalent UO6 octahedra, corners with two equivalent UO7 pentagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of U–O bond distances ranging from 1.82–2.34 Å. In the second U site, U is bonded to six O atoms to form distorted UO6 octahedra that share corners with four equivalent UO6 octahedra, a cornercorner with one UO7 pentagonal bipyramid, and edges with two equivalent UO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of U–O bond distances ranging from 1.82–2.30 Å. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share corners with three UO6 octahedra, an edgeedge with one UO6 octahedra, and edges with two equivalent UO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 11–45°. There are a spread of U–O bond distances ranging from 1.80–2.40 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three U atoms. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a distorted linear geometry to two U atoms. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to three U atoms. In the fifth O site, O is bonded in a single-bond geometry to one U atom. In the sixth O site, O is bonded in a single-bond geometry to one U atom. In the seventh O site, O is bonded in a single-bond geometry to one U atom. In the eighth O site, O is bonded in a trigonal planar geometry to three U atoms. In the ninth O site, O is bonded in a single-bond geometry to one U atom. In the tenth O site, O is bonded in a distorted trigonal planar geometry to three U atoms.
DOI: 10.17188/1733014
title: Materials Data on Be4AlCr by Materials Project

description: Be4CrAl crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are three inequivalent Be sites. In the first Be site, Be is bonded to six equivalent Be and six equivalent Al atoms to form BeBe6Al6 cuboctahedra that share corners with twelve equivalent BeBe6Al3Cr3 cuboctahedra, edges with six equivalent BeBe6Al6 cuboctahedra, and faces with twenty BeBe6Cr6 cuboctahedra. All Be–Be bond lengths are 2.21 Å. All Be–Al bond lengths are 2.56 Å. In the second Be site, Be is bonded to six equivalent Be and six equivalent Cr atoms to form BeBe6Cr6 cuboctahedra that share corners with twelve equivalent BeBe6Al3Cr3 cuboctahedra, edges with six equivalent BeBe6Cr6 cuboctahedra, and faces with twenty BeBe6Al6 cuboctahedra. All Be–Be bond lengths are 2.11 Å. All Be–Cr bond lengths are 2.53 Å. In the third Be site, Be is bonded to six Be, three equivalent Cr, and three equivalent Al atoms to form BeBe6Al3Cr3 cuboctahedra that share corners with eighteen BeBe6Al6 cuboctahedra, edges with six equivalent BeBe6Al3Cr3 cuboctahedra, and faces with eighteen BeBe6Al6 cuboctahedra. There are two shorter (2.14 Å) and two longer (2.19 Å) Be–Be bond lengths. There are one shorter (2.40 Å) and two longer (2.54 Å) Be–Cr bond lengths. There are two shorter (2.51 Å) and one longer (2.65 Å) Be–Al bond lengths. Cr is bonded in a 12-coordinate geometry to twelve Be, three equivalent Cr, and one Al atom. All Cr–Cr bond lengths are 2.61 Å. The Cr–Al bond length is 2.60 Å. Al is bonded in a 10-coordinate geometry to twelve Be, one Cr, and three equivalent Al atoms. All Al–Al bond lengths are 2.72 Å.
DOI: 10.17188/1733015
title: Materials Data on SmMg(BO2)5 by Materials Project

description: MgSm(BO2)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mg–O bond distances ranging from 2.08–2.37 Å. Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.32–2.97 Å. There are five inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.40 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+, one Sm3+, and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Sm3+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mg2+, one Sm3+, and two B3+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Mg2+, one Sm3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mg2+ and two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sm3+ and two B3+ atoms.
DOI: 10.17188/1733016
title: Materials Data on Er2ZrS5 by Materials Project

description: Er2ZrS5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Er3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Er–S bond distances ranging from 2.79–2.96 Å. Zr4+ is bonded to seven S2- atoms to form distorted edge-sharing ZrS7 pentagonal bipyramids. There are a spread of Zr–S bond distances ranging from 2.52–2.72 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Er3+ and two equivalent Zr4+ atoms to form distorted SEr2Zr2 tetrahedra that share corners with four equivalent SEr4Zr square pyramids, corners with six equivalent SEr2Zr2 tetrahedra, corners with four SEr4Zr trigonal bipyramids, an edgeedge with one SEr4Zr square pyramid, an edgeedge with one SEr2Zr2 tetrahedra, and edges with four SEr4Zr trigonal bipyramids. In the second S2- site, S2- is bonded to four equivalent Er3+ and one Zr4+ atom to form distorted SEr4Zr trigonal bipyramids that share corners with five equivalent SEr4Zr square pyramids, corners with four equivalent SEr2Zr2 tetrahedra, corners with five SEr4Zr trigonal bipyramids, edges with two equivalent SEr4Zr square pyramids, edges with four equivalent SEr2Zr2 tetrahedra, and edges with four equivalent SEr4Zr trigonal bipyramids. In the third S2- site, S2- is bonded to four equivalent Er3+ and one Zr4+ atom to form SEr4Zr square pyramids that share corners with eight equivalent SEr2Zr2 tetrahedra, corners with nine SEr4Zr trigonal bipyramids, edges with two equivalent SEr4Zr square pyramids, edges with two equivalent SEr2Zr2 tetrahedra, edges with three SEr4Zr trigonal bipyramids, and a faceface with one SEr4Zr trigonal bipyramid. In the fourth S2- site, S2- is bonded to four equivalent Er3+ and one Zr4+ atom to form distorted SEr4Zr trigonal bipyramids that share corners with four equivalent SEr4Zr square pyramids, corners with four equivalent SEr2Zr2 tetrahedra, corners with five SEr4Zr trigonal bipyramids, an edgeedge with one SEr4Zr square pyramid, edges with four equivalent SEr2Zr2 tetrahedra, edges with four equivalent SEr4Zr trigonal bipyramids, and a faceface with one SEr4Zr square pyramid.
DOI: 10.17188/1733017
title: Materials Data on CaV2O6 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