cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1665022
title: Materials Data on Tb2In3Cu by Materials Project

description: Tb2CuIn3 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded to two equivalent Cu and ten In atoms to form a mixture of distorted face and edge-sharing TbIn10Cu2 cuboctahedra. Both Tb–Cu bond lengths are 3.23 Å. There are a spread of Tb–In bond distances ranging from 3.32–3.51 Å. In the second Tb site, Tb is bonded to four equivalent Cu and eight In atoms to form a mixture of distorted face and edge-sharing TbIn8Cu4 cuboctahedra. All Tb–Cu bond lengths are 3.30 Å. There are a spread of Tb–In bond distances ranging from 3.17–3.37 Å. Cu is bonded in a 9-coordinate geometry to six Tb and three In atoms. There are one shorter (2.64 Å) and two longer (2.69 Å) Cu–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded in a 9-coordinate geometry to six Tb and three In atoms. There are two shorter (2.87 Å) and one longer (2.88 Å) In–In bond lengths. In the second In site, In is bonded in a 9-coordinate geometry to six Tb, two equivalent Cu, and one In atom. In the third In site, In is bonded in a 9-coordinate geometry to six Tb, one Cu, and two equivalent In atoms.
DOI: 10.17188/1665024
title: Materials Data on Na2VBPO7 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: 10.17188/1665026
title: Materials Data on CeMo12(NO27)2 by Materials Project

description: Ce(Mo2O7)6N2(O2)6 crystallizes in the trigonal R-3 space group. The structure is zero-dimensional and consists of six ammonia molecules, eighteen water water molecules, and three Ce(Mo2O7)6 clusters. In each Ce(Mo2O7)6 cluster, Ce is bonded in a cuboctahedral geometry to twelve O atoms. There are six shorter (2.50 Å) and six longer (2.57 Å) Ce–O bond lengths. There are two inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.31 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.40 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two Mo 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 single-bond geometry to one Mo atom. In the fourth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ce and three Mo atoms. In the sixth O site, O is bonded in a single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a distorted rectangular see-saw-like geometry to one Ce and three Mo atoms.
DOI: 10.17188/1665027
title: Materials Data on Rb3Cu3Cl8O by Materials Project

description: Rb3Cu3OCl8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.27–3.75 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.92 Å. In the third Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.35–3.93 Å. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a distorted rectangular see-saw-like geometry to one O2- and four Cl1- atoms. The Cu–O bond length is 1.90 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–3.03 Å. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.91 Å. There are a spread of Cu–Cl bond distances ranging from 2.26–2.95 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a 6-coordinate geometry to one O2- and five Cl1- atoms. The Cu–O bond length is 1.89 Å. There are a spread of Cu–Cl bond distances ranging from 2.24–2.95 Å. O2- is bonded in a trigonal non-coplanar geometry to three Cu+2.33+ atoms. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Rb1+ and one Cu+2.33+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and three Cu+2.33+ atoms. In the third Cl1- site, Cl1- is bonded in a 2-coordinate geometry to four Rb1+ and two Cu+2.33+ atoms. In the fourth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five Rb1+ and one Cu+2.33+ atom. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to two equivalent Rb1+ and two Cu+2.33+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Cu+2.33+ atom. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and two Cu+2.33+ atoms. In the eighth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three Rb1+ and two Cu+2.33+ atoms.
DOI: 10.17188/1665029
title: Materials Data on CoP4O11 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: 10.17188/1665030
title: Materials Data on Na5Ho4Si4O16F by Materials Project

description: Na5Ho4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.83 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.59 Å) and four longer (2.79 Å) Na–O bond lengths. Both Na–F bond lengths are 2.71 Å. Ho3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ho–O bond distances ranging from 2.27–2.53 Å. The Ho–F bond length is 2.52 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Ho3+, one Si4+, and one F1- atom. The O–F bond length is 2.75 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Ho3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Ho3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Ho3+, one Si4+, and one F1- atom. The O–F bond length is 2.67 Å. F1- is bonded in a 6-coordinate geometry to two equivalent Na1+, four equivalent Ho3+, and eight O2- atoms.
DOI: 10.17188/1665031
title: Materials Data on Y(Al10Cr)2 by Materials Project

description: Al20Cr2Y crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Y is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.12 Å) and twelve longer (3.21 Å) Y–Al bond lengths. Cr is bonded to twelve Al atoms to form CrAl12 cuboctahedra that share corners with six equivalent CrAl12 cuboctahedra, edges with eighteen equivalent AlYAl10Cr cuboctahedra, and faces with six equivalent AlYAl10Cr cuboctahedra. There are six shorter (2.56 Å) and six longer (2.78 Å) Cr–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 12-coordinate geometry to two equivalent Cr and ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.70–2.82 Å. In the second Al site, Al is bonded in a distorted linear geometry to two equivalent Y and twelve equivalent Al atoms. All Al–Al bond lengths are 3.09 Å. In the third Al site, Al is bonded to one Y, one Cr, and ten Al atoms to form distorted AlYAl10Cr cuboctahedra that share corners with fifteen equivalent AlYAl10Cr cuboctahedra, edges with two equivalent AlYAl10Cr cuboctahedra, edges with three equivalent CrAl12 cuboctahedra, a faceface with one CrAl12 cuboctahedra, and faces with fifteen equivalent AlYAl10Cr cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.72–2.90 Å.
DOI: 10.17188/1665032
title: Materials Data on Zr3Ge by Materials Project

description: Zr3Ge crystallizes in the tetragonal P4_2/n space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a distorted bent 150 degrees geometry to two equivalent Ge atoms. There are one shorter (2.83 Å) and one longer (2.88 Å) Zr–Ge bond lengths. In the second Zr site, Zr is bonded in a distorted see-saw-like geometry to four equivalent Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.80–2.88 Å. In the third Zr site, Zr is bonded in a 3-coordinate geometry to three equivalent Ge atoms. There are a spread of Zr–Ge bond distances ranging from 2.79–2.94 Å. Ge is bonded in a 9-coordinate geometry to nine Zr atoms.
DOI: 10.17188/1665033
title: Materials Data on Sr2VMoO6 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: 10.17188/1665036
title: Materials Data on Dy2Al3Cu by Materials Project

description: Dy2CuAl3 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Dy is bonded in a 12-coordinate geometry to four equivalent Dy, three equivalent Cu, and nine equivalent Al atoms. There are one shorter (3.25 Å) and three longer (3.40 Å) Dy–Dy bond lengths. All Dy–Cu bond lengths are 3.25 Å. There are three shorter (3.19 Å) and six longer (3.22 Å) Dy–Al bond lengths. Cu is bonded to six equivalent Dy and six equivalent Al atoms to form CuDy6Al6 cuboctahedra that share corners with six equivalent CuDy6Al6 cuboctahedra, corners with twelve equivalent AlDy6Al4Cu2 cuboctahedra, edges with six equivalent CuDy6Al6 cuboctahedra, and faces with eighteen equivalent AlDy6Al4Cu2 cuboctahedra. All Cu–Al bond lengths are 2.72 Å. Al is bonded to six equivalent Dy, two equivalent Cu, and four equivalent Al atoms to form distorted AlDy6Al4Cu2 cuboctahedra that share corners with four equivalent CuDy6Al6 cuboctahedra, corners with fourteen equivalent AlDy6Al4Cu2 cuboctahedra, edges with six equivalent AlDy6Al4Cu2 cuboctahedra, faces with six equivalent CuDy6Al6 cuboctahedra, and faces with twelve equivalent AlDy6Al4Cu2 cuboctahedra. All Al–Al bond lengths are 2.77 Å.
DOI: 10.17188/1665037
title: Materials Data on Ca4TiMn3O10 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: 10.17188/1665039
title: Materials Data on Mg(BH4)2 by Materials Project

description: Mg(BH4)2 crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to eight H+0.50+ atoms to form distorted MgH8 hexagonal bipyramids that share edges with four equivalent BH4 tetrahedra. There are four shorter (2.03 Å) and four longer (2.08 Å) Mg–H bond lengths. In the second Mg2+ site, Mg2+ is bonded in a body-centered cubic geometry to eight equivalent H+0.50+ atoms. All Mg–H bond lengths are 2.08 Å. B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one MgH8 hexagonal bipyramid. There is three shorter (1.22 Å) and one longer (1.23 Å) B–H bond length. There are three inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mg2+ and one B3- atom.
DOI: 10.17188/1665041
title: Materials Data on TaAs3 by Materials Project

description: TaAs3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ta3+ is bonded to twelve As1- atoms to form TaAs12 cuboctahedra that share corners with four equivalent TaAs12 cuboctahedra, edges with eight equivalent TaAs12 cuboctahedra, edges with sixteen equivalent AsTa4As8 cuboctahedra, faces with four equivalent TaAs12 cuboctahedra, and faces with eight equivalent AsTa4As8 cuboctahedra. There are four shorter (2.82 Å) and eight longer (3.00 Å) Ta–As bond lengths. There are two inequivalent As1- sites. In the first As1- site, As1- is bonded to four equivalent Ta3+ and eight As1- atoms to form distorted AsTa4As8 cuboctahedra that share corners with twelve equivalent AsTa4As8 cuboctahedra, edges with eight equivalent TaAs12 cuboctahedra, edges with eight equivalent AsTa4As8 cuboctahedra, faces with four equivalent TaAs12 cuboctahedra, and faces with ten equivalent AsTa4As8 cuboctahedra. There are four shorter (2.82 Å) and four longer (3.00 Å) As–As bond lengths. In the second As1- site, As1- is bonded in a square co-planar geometry to four equivalent Ta3+ and eight equivalent As1- atoms.
DOI: 10.17188/1665042
title: Materials Data on Li(TbSe2)3 by Materials Project

description: TbLi(TbSe2)2(Se)2 crystallizes in the orthorhombic Cmmm space group. The structure is two-dimensional and consists of four selenium molecules; two terbium molecules; and one Li(TbSe2)2 sheet oriented in the (0, 0, 1) direction. In the Li(TbSe2)2 sheet, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent Se2- atoms. All Li–Se bond lengths are 2.57 Å. Tb+3.67+ is bonded in a linear geometry to two equivalent Se2- atoms. Both Tb–Se bond lengths are 2.68 Å. Se2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one Tb+3.67+ atom.
DOI: 10.17188/1665043
title: Materials Data on Ba3ZrF10 by Materials Project

description: Ba3ZrF10 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 11-coordinate geometry to eleven F1- atoms. There are a spread of Ba–F bond distances ranging from 2.72–3.16 Å. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight F1- atoms. There are four shorter (2.65 Å) and four longer (2.75 Å) Ba–F bond lengths. Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.07–2.20 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to two equivalent Ba2+ and one Zr4+ atom. In the second F1- site, F1- is bonded to four Ba2+ atoms to form a mixture of edge and corner-sharing FBa4 tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to three Ba2+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Zr4+ atom.
DOI: 10.17188/1665044
title: Materials Data on BaV4As4O19 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: 10.17188/1665047
title: Materials Data on NaGaHg2 by Materials Project

description: NaHg2Ga crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaHg2Ga ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Hg atoms. Both Na–Hg bond lengths are 2.93 Å. Hg is bonded in a linear geometry to one Na and one Ga atom. The Hg–Ga bond length is 2.84 Å. Ga is bonded in a linear geometry to two equivalent Hg atoms.
DOI: 10.17188/1665048
title: Materials Data on Ni2P2(C2O3)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: 10.17188/1665049
title: Materials Data on LaNdN2 by Materials Project

description: NdLaN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Nd3+ is bonded to six equivalent N3- atoms to form NdN6 octahedra that share corners with six equivalent LaN6 octahedra, edges with six equivalent NdN6 octahedra, and edges with six equivalent LaN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nd–N bond lengths are 2.61 Å. La3+ is bonded to six equivalent N3- atoms to form LaN6 octahedra that share corners with six equivalent NdN6 octahedra, edges with six equivalent NdN6 octahedra, and edges with six equivalent LaN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All La–N bond lengths are 2.63 Å. N3- is bonded to three equivalent Nd3+ and three equivalent La3+ atoms to form a mixture of corner and edge-sharing NLa3Nd3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1665050
title: Materials Data on PrGe2Pt by Materials Project

description: PrPtGe2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Pt and ten Ge atoms. All Pr–Pt bond lengths are 3.35 Å. There are four shorter (3.32 Å) and six longer (3.46 Å) Pr–Ge bond lengths. In the second Pr site, Pr is bonded in a 8-coordinate geometry to six equivalent Pt and eight Ge atoms. All Pr–Pt bond lengths are 3.30 Å. There are four shorter (3.07 Å) and four longer (3.10 Å) Pr–Ge bond lengths. Pt is bonded in a 10-coordinate geometry to five Pr and five Ge atoms. There are a spread of Pt–Ge bond distances ranging from 2.53–2.69 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Pr, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to six Pr, two equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.49 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to four Pr, three equivalent Pt, and one Ge atom. The Ge–Ge bond length is 2.70 Å.
DOI: 10.17188/1665051
title: Materials Data on PrMn2O5 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: 10.17188/1665052
title: Materials Data on LaCl3O7 by Materials Project

description: (La(O2Cl)3)2O2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one hydrogen peroxide molecule and one La(O2Cl)3 sheet oriented in the (0, 1, 0) direction. In the La(O2Cl)3 sheet, La is bonded in an octahedral geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.24–2.69 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.57 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.57 Å. In the third O site, O is bonded in a bent 150 degrees geometry to one La and one O atom. The O–O bond length is 1.27 Å. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.65 Å. In the fifth O site, O is bonded in a bent 120 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.58 Å. In the sixth O site, O is bonded in a bent 150 degrees geometry to one La and one Cl atom. The O–Cl bond length is 1.58 Å. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a water-like geometry to two O atoms. In the second Cl site, Cl is bonded in a water-like geometry to two O atoms. In the third Cl site, Cl is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1665053
title: Materials Data on HoFe2SiC by Materials Project

description: HoFe2SiC crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ho3+ is bonded in a 4-coordinate geometry to three equivalent Si4- and four equivalent C4- atoms. There are one shorter (2.92 Å) and two longer (2.96 Å) Ho–Si bond lengths. All Ho–C bond lengths are 2.57 Å. Fe+2.50+ is bonded in a single-bond geometry to three equivalent Si4- and one C4- atom. All Fe–Si bond lengths are 2.36 Å. The Fe–C bond length is 1.78 Å. Si4- is bonded in a 9-coordinate geometry to three equivalent Ho3+ and six equivalent Fe+2.50+ atoms. C4- is bonded to four equivalent Ho3+ and two equivalent Fe+2.50+ atoms to form a mixture of edge and corner-sharing CHo4Fe2 octahedra. The corner-sharing octahedral tilt angles are 23°.