cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1673141
title: Materials Data on K3RhF6 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: 10.17188/1673142
title: Materials Data on YbB2Os by Materials Project

description: YbOsB2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Yb2+ is bonded in a 5-coordinate geometry to one Os2- and four equivalent B atoms. The Yb–Os bond length is 2.89 Å. There are two shorter (2.64 Å) and two longer (2.66 Å) Yb–B bond lengths. Os2- is bonded in a 7-coordinate geometry to one Yb2+ and six equivalent B atoms. There are a spread of Os–B bond distances ranging from 2.22–2.27 Å. B is bonded in a 7-coordinate geometry to two equivalent Yb2+, three equivalent Os2-, and two equivalent B atoms. There is one shorter (1.77 Å) and one longer (1.86 Å) B–B bond length.
DOI: 10.17188/1673144
title: Materials Data on TbCuTe2 by Materials Project

description: TbCuTe2 is Ilmenite-like structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with six CuTe4 tetrahedra, edges with six TbTe6 octahedra, and edges with three CuTe4 tetrahedra. There are a spread of Tb–Te bond distances ranging from 3.02–3.18 Å. In the second Tb3+ site, Tb3+ is bonded to six Te2- atoms to form TbTe6 octahedra that share corners with six CuTe4 tetrahedra, edges with six equivalent TbTe6 octahedra, and edges with three equivalent CuTe4 tetrahedra. There are three shorter (3.09 Å) and three longer (3.14 Å) Tb–Te bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra and edges with three equivalent TbTe6 octahedra. The corner-sharing octahedra tilt angles range from 23–57°. There are three shorter (2.65 Å) and one longer (2.69 Å) Cu–Te bond lengths. In the second Cu1+ site, Cu1+ is bonded to four Te2- atoms to form CuTe4 tetrahedra that share corners with six TbTe6 octahedra, corners with four equivalent CuTe4 tetrahedra, edges with three TbTe6 octahedra, and edges with two equivalent CuTe4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–58°. There are a spread of Cu–Te bond distances ranging from 2.61–2.68 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to three Tb3+ and one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tb3+ and three equivalent Cu1+ atoms. In the third Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Tb3+ and one Cu1+ atom. In the fourth Te2- site, Te2- is bonded in a distorted pentagonal pyramidal geometry to three equivalent Tb3+ and three equivalent Cu1+ atoms.
DOI: 10.17188/1673145
title: Materials Data on UV2O8 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: 10.17188/1673146
title: Materials Data on Fe31Si5O48 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: 10.17188/1673147
title: Materials Data on ErNiBi by Materials Project

description: ErNiBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Er is bonded in a 4-coordinate geometry to four equivalent Ni and six equivalent Bi atoms. All Er–Ni bond lengths are 2.79 Å. All Er–Bi bond lengths are 3.23 Å. Ni is bonded in a body-centered cubic geometry to four equivalent Er and four equivalent Bi atoms. All Ni–Bi bond lengths are 2.79 Å. Bi is bonded in a distorted q6 geometry to six equivalent Er and four equivalent Ni atoms.
DOI: 10.17188/1673148
title: Materials Data on Li3Mn2(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1673149
title: Materials Data on Sm2In8Pd by Materials Project

description: Sm2PdIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sm is bonded to twelve In atoms to form SmIn12 cuboctahedra that share corners with eight equivalent SmIn12 cuboctahedra, edges with twelve InSm4In8 cuboctahedra, faces with five equivalent SmIn12 cuboctahedra, and faces with eight InSm4In8 cuboctahedra. There are a spread of Sm–In bond distances ranging from 3.28–3.37 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent In atoms. All Pd–In bond lengths are 2.83 Å. There are three inequivalent In sites. In the first In site, In is bonded in a 4-coordinate geometry to two equivalent Sm, two equivalent Pd, and two equivalent In atoms. Both In–In bond lengths are 3.26 Å. In the second In site, In is bonded to four equivalent Sm and eight In atoms to form distorted InSm4In8 cuboctahedra that share corners with four equivalent InSm4In8 cuboctahedra, edges with eight equivalent SmIn12 cuboctahedra, edges with eight equivalent InSm4In8 cuboctahedra, faces with four equivalent SmIn12 cuboctahedra, and faces with twelve InSm4In8 cuboctahedra. There are four shorter (3.34 Å) and four longer (3.37 Å) In–In bond lengths. In the third In site, In is bonded to four equivalent Sm and eight In atoms to form distorted InSm4In8 cuboctahedra that share corners with eight equivalent InSm4In8 cuboctahedra, edges with four equivalent SmIn12 cuboctahedra, edges with eight equivalent InSm4In8 cuboctahedra, faces with four equivalent SmIn12 cuboctahedra, and faces with nine InSm4In8 cuboctahedra.
DOI: 10.17188/1673150
title: Materials Data on Lu5Ge4 by Materials Project

description: Lu5Ge4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Lu sites. In the first Lu site, Lu is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.82–2.98 Å. In the second Lu site, Lu is bonded in a 7-coordinate geometry to seven Ge atoms. There are a spread of Lu–Ge bond distances ranging from 2.92–3.56 Å. In the third Lu site, Lu is bonded to six Ge atoms to form corner-sharing LuGe6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of Lu–Ge bond distances ranging from 2.88–3.02 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to eight Lu and one Ge atom. The Ge–Ge bond length is 2.75 Å. In the second Ge site, Ge is bonded in a 7-coordinate geometry to eight Lu atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to eight Lu and one Ge atom.
DOI: 10.17188/1673151
title: Materials Data on Ca3(RuN2)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: 10.17188/1673941
title: Materials Data on BiB12H11O3 by Materials Project

description: (BH)6B6BiH5OO2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of twenty-four boranediylradical molecules, four hydrogen peroxide molecules, and four B6BiH5O clusters. In each B6BiH5O cluster, there are four inequivalent B+0.50- sites. In the first B+0.50- site, B+0.50- is bonded in a distorted hexagonal planar geometry to five B+0.50- and one Bi1+ atom. There is three shorter (1.71 Å) and two longer (1.72 Å) B–B bond length. The B–Bi bond length is 2.52 Å. In the second B+0.50- site, B+0.50- is bonded in a distorted single-bond geometry to one B+0.50- and one H1+ atom. The B–H bond length is 1.20 Å. In the third B+0.50- site, B+0.50- is bonded in a distorted single-bond geometry to one B+0.50- and one H1+ atom. The B–H bond length is 1.19 Å. In the fourth B+0.50- site, B+0.50- is bonded in a distorted single-bond geometry to one B+0.50- and one H1+ atom. The B–H bond length is 1.19 Å. Bi1+ is bonded in a distorted single-bond geometry to one B+0.50- and one O2- atom. The Bi–O bond length is 1.91 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+0.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+0.50- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+0.50- atom. O2- is bonded in a single-bond geometry to one Bi1+ atom.
DOI: 10.17188/1673942
title: Materials Data on ZrMnRh2 by Materials Project

description: ZrMnRh2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ZrMnRh2 ribbons oriented in the (1, 0, 0) direction. Zr is bonded in a linear geometry to two equivalent Rh atoms. Both Zr–Rh bond lengths are 2.23 Å. Mn is bonded in a linear geometry to two equivalent Rh atoms. Both Mn–Rh bond lengths are 2.55 Å. Rh is bonded in a linear geometry to one Zr and one Mn atom.
DOI: 10.17188/1673943
title: Materials Data on Nb3SnGeMo3 by Materials Project

description: Nb3Mo3SnGe crystallizes in the trigonal R3 space group. The structure is three-dimensional. Nb is bonded in a 2-coordinate geometry to two equivalent Mo, two equivalent Sn, and two equivalent Ge atoms. There are one shorter (2.53 Å) and one longer (2.62 Å) Nb–Mo bond lengths. There are one shorter (2.88 Å) and one longer (2.91 Å) Nb–Sn bond lengths. There are one shorter (2.86 Å) and one longer (2.88 Å) Nb–Ge bond lengths. Mo is bonded in a 2-coordinate geometry to two equivalent Nb, two equivalent Sn, and two equivalent Ge atoms. There are one shorter (2.88 Å) and one longer (2.89 Å) Mo–Sn bond lengths. Both Mo–Ge bond lengths are 2.87 Å. Sn is bonded to six equivalent Nb and six equivalent Mo atoms to form SnNb6Mo6 cuboctahedra that share edges with six equivalent SnNb6Mo6 cuboctahedra and faces with eight equivalent GeNb6Mo6 cuboctahedra. Ge is bonded to six equivalent Nb and six equivalent Mo atoms to form GeNb6Mo6 cuboctahedra that share edges with six equivalent GeNb6Mo6 cuboctahedra and faces with eight equivalent SnNb6Mo6 cuboctahedra.
DOI: 10.17188/1673944
title: Materials Data on Zn2PO5 by Materials Project

description: Zn2PO5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Zn sites. In the first Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra, corners with three equivalent ZnO5 trigonal bipyramids, and edges with two equivalent ZnO5 trigonal bipyramids. There are a spread of Zn–O bond distances ranging from 1.97–2.19 Å. In the second Zn site, Zn is bonded to five O atoms to form ZnO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra, corners with three equivalent ZnO5 trigonal bipyramids, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.23 Å. P is bonded to four O atoms to form PO4 tetrahedra that share corners with seven ZnO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Zn and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Zn and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Zn and one P atom. In the fifth O site, O is bonded in a trigonal planar geometry to three Zn atoms.
DOI: 10.17188/1673945
title: Materials Data on BaNb4(FeO7)2 by Materials Project

description: BaNb4(FeO7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.06 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–61°. There are a spread of Nb–O bond distances ranging from 1.85–1.95 Å. In the second Nb5+ site, Nb5+ is bonded to four O2- atoms to form NbO4 tetrahedra that share corners with three equivalent FeO6 octahedra and a cornercorner with one NbO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Nb–O bond distances ranging from 1.84–1.95 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six NbO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.07 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one Fe3+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ba2+, one Nb5+, and one Fe3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb5+ and one Fe3+ atom.
DOI: 10.17188/1673946
title: Materials Data on Nb5Ge2B by Materials Project

description: Nb5BGe2 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded to two equivalent B and four equivalent Ge atoms to form distorted corner-sharing NbGe4B2 octahedra. The corner-sharing octahedra tilt angles range from 0–50°. Both Nb–B bond lengths are 3.00 Å. All Nb–Ge bond lengths are 2.56 Å. In the second Nb site, Nb is bonded in a 5-coordinate geometry to two equivalent B and three equivalent Ge atoms. Both Nb–B bond lengths are 2.68 Å. There are one shorter (2.65 Å) and two longer (2.74 Å) Nb–Ge bond lengths. B is bonded in a 10-coordinate geometry to ten Nb atoms. Ge is bonded in a 9-coordinate geometry to eight Nb and one Ge atom. The Ge–Ge bond length is 2.47 Å.
DOI: 10.17188/1673947
title: Materials Data on DyMgS3 by Materials Project

description: MgDyS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded to six S+1.67- atoms to form distorted MgS6 octahedra that share corners with four equivalent DyS6 pentagonal pyramids, edges with three equivalent MgS6 octahedra, and edges with four equivalent DyS6 pentagonal pyramids. There are a spread of Mg–S bond distances ranging from 2.55–2.85 Å. Dy3+ is bonded to six S+1.67- atoms to form distorted DyS6 pentagonal pyramids that share corners with four equivalent MgS6 octahedra, edges with four equivalent MgS6 octahedra, an edgeedge with one DyS6 pentagonal pyramid, and a faceface with one DyS6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of Dy–S bond distances ranging from 2.67–2.93 Å. There are two inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 4-coordinate geometry to two equivalent Mg2+ and two equivalent Dy3+ atoms. In the second S+1.67- site, S+1.67- is bonded to two equivalent Mg2+ and two equivalent Dy3+ atoms to form edge-sharing SDy2Mg2 trigonal pyramids.
DOI: 10.17188/1673948
title: Materials Data on TaP by Materials Project

description: TaP is Tungsten Carbide structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ta3+ is bonded to six equivalent P3- atoms to form a mixture of distorted edge, corner, and face-sharing TaP6 pentagonal pyramids. All Ta–P bond lengths are 2.54 Å. P3- is bonded to six equivalent Ta3+ atoms to form a mixture of distorted edge, corner, and face-sharing PTa6 pentagonal pyramids.
DOI: 10.17188/1673949
title: Materials Data on WN2OF5 by Materials Project

description: WOF5N2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of eight ammonia molecules and four pentafluorotungsten;hydrate molecules.
DOI: 10.17188/1673950
title: Materials Data on V3NiO8 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: 10.17188/1673951
title: Materials Data on BaNa 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: 10.17188/1673952
title: Materials Data on AlTlFe2F2 by Materials Project

description: TlFe2AlF2 crystallizes in the tetragonal P4/mmm space group. The structure is two-dimensional and consists of one thallium molecule and one Fe2AlF2 sheet oriented in the (0, 0, 1) direction. In the Fe2AlF2 sheet, Fe is bonded in a linear geometry to two equivalent Al atoms. Both Fe–Al bond lengths are 2.47 Å. Al is bonded in a linear geometry to four equivalent Fe and two equivalent F atoms. Both Al–F bond lengths are 1.78 Å. F is bonded in a single-bond geometry to one Al atom.
DOI: 10.17188/1673953
title: Materials Data on Cr2AgBiO8 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: 10.17188/1673954
title: Materials Data on Rb2NaSmCl6 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: 10.17188/1673955
title: Materials Data on Na3CoBPO7 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: 10.17188/1673956
title: Materials Data on Fe2CoN2 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: 10.17188/1673957
title: Materials Data on Tm4CdPd by Materials Project

description: Tm4PdCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Tm sites. In the first Tm site, Tm is bonded in a 3-coordinate geometry to three equivalent Pd and three equivalent Cd atoms. All Tm–Pd bond lengths are 2.84 Å. All Tm–Cd bond lengths are 3.31 Å. In the second Tm site, Tm is bonded in a distorted bent 150 degrees geometry to two equivalent Pd and two equivalent Cd atoms. Both Tm–Pd bond lengths are 2.83 Å. Both Tm–Cd bond lengths are 3.47 Å. In the third Tm site, Tm is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Cd atoms. Both Tm–Pd bond lengths are 3.49 Å. Both Tm–Cd bond lengths are 3.20 Å. Pd is bonded in a 6-coordinate geometry to nine Tm atoms. Cd is bonded to nine Tm and three equivalent Cd atoms to form a mixture of distorted corner and face-sharing CdTm9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.18 Å.
DOI: 10.17188/1673958
title: Materials Data on Sc2AlAu by Materials Project

description: Sc2AuAl crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sc2AuAl ribbons oriented in the (1, 0, 0) direction. Sc is bonded in a linear geometry to one Au and one Al atom. The Sc–Au bond length is 2.63 Å. The Sc–Al bond length is 2.79 Å. Au is bonded in a linear geometry to two equivalent Sc atoms. Al is bonded in a linear geometry to two equivalent Sc atoms.
DOI: 10.17188/1673959
title: Materials Data on Ho2(Ga3Rh)3 by Materials Project

description: Ho2(RhGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Ho–Ga bond distances ranging from 3.02–3.14 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.58–2.65 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Ga atoms. There are a spread of Rh–Ga bond distances ranging from 2.56–2.64 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 2-coordinate geometry to two equivalent Ho, two equivalent Rh, and six Ga atoms. There are four shorter (2.75 Å) and two longer (2.77 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 3-coordinate geometry to three equivalent Ho, three Rh, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.77–2.94 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to two equivalent Ho, three Rh, and five Ga atoms. There are one shorter (2.80 Å) and two longer (2.82 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Ho, two equivalent Rh, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.