cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1662184
title: Materials Data on Rb2Pd by Materials Project

description: Rb2Pd is Fluorite structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb is bonded to four equivalent Pd atoms to form a mixture of edge and corner-sharing RbPd4 tetrahedra. There are a spread of Rb–Pd bond distances ranging from 3.56–3.58 Å. Pd is bonded in a body-centered cubic geometry to eight equivalent Rb atoms.
DOI: 10.17188/1662185
title: Materials Data on Li4TiCo5O12 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: 10.17188/1662186
title: Materials Data on Yb3Ga9Pt2 by Materials Project

description: Yb3Pt2Ga9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to twelve Ga atoms to form YbGa12 cuboctahedra that share edges with two equivalent GaYb4Ga4Pt4 cuboctahedra and faces with two equivalent YbGa12 cuboctahedra. There are eight shorter (3.17 Å) and four longer (3.20 Å) Yb–Ga bond lengths. In the second Yb site, Yb is bonded in a 10-coordinate geometry to two equivalent Pt and twelve Ga atoms. Both Yb–Pt bond lengths are 3.06 Å. There are a spread of Yb–Ga bond distances ranging from 3.06–3.38 Å. Pt is bonded in a distorted q6 geometry to two equivalent Yb and eight Ga atoms. There are a spread of Pt–Ga bond distances ranging from 2.65–2.78 Å. There are three inequivalent Ga sites. In the first Ga site, Ga is bonded in a 10-coordinate geometry to four Yb, two equivalent Pt, and four Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.59–2.72 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to four Yb, one Pt, and four Ga atoms. The Ga–Ga bond length is 2.59 Å. In the third Ga site, Ga is bonded to four equivalent Yb, four equivalent Pt, and four equivalent Ga atoms to form distorted GaYb4Ga4Pt4 cuboctahedra that share edges with two equivalent YbGa12 cuboctahedra and faces with two equivalent GaYb4Ga4Pt4 cuboctahedra.
DOI: 10.17188/1662187
title: Materials Data on Tm6Mn23 by Materials Project

description: Tm6Mn23 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve Mn atoms. There are a spread of Tm–Mn bond distances ranging from 2.91–3.02 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded in a distorted q6 geometry to three equivalent Tm and nine Mn atoms. There are a spread of Mn–Mn bond distances ranging from 2.44–2.58 Å. In the second Mn site, Mn is bonded in a body-centered cubic geometry to eight equivalent Mn atoms. All Mn–Mn bond lengths are 2.50 Å. In the third Mn site, Mn is bonded to four equivalent Tm and eight Mn atoms to form a mixture of face and corner-sharing MnTm4Mn8 cuboctahedra. All Mn–Mn bond lengths are 2.60 Å. In the fourth Mn site, Mn is bonded in a 10-coordinate geometry to three equivalent Tm and ten Mn atoms. All Mn–Mn bond lengths are 2.89 Å.
DOI: 10.17188/1662188
title: Materials Data on SiPb(OF3)2 by Materials Project

description: (Pb2Si2(OF4)3)2O2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of eight water molecules and one Pb2Si2(OF4)3 framework. In the Pb2Si2(OF4)3 framework, there are two inequivalent Pb sites. In the first Pb site, Pb is bonded in a 8-coordinate geometry to two O and six F atoms. There are one shorter (2.64 Å) and one longer (2.65 Å) Pb–O bond lengths. There are a spread of Pb–F bond distances ranging from 2.46–2.76 Å. In the second Pb site, Pb is bonded in a 10-coordinate geometry to four O and six F atoms. There are a spread of Pb–O bond distances ranging from 2.34–2.76 Å. There are a spread of Pb–F bond distances ranging from 2.36–2.75 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in an octahedral geometry to six F atoms. There are a spread of Si–F bond distances ranging from 1.69–1.73 Å. In the second Si site, Si is bonded in an octahedral geometry to six F atoms. There are a spread of Si–F bond distances ranging from 1.70–1.75 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. In the second O site, O is bonded in a bent 120 degrees geometry to two equivalent Pb atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Pb atoms. There are twelve inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Pb and one Si atom. In the second F site, F is bonded in a distorted single-bond geometry to one Pb and one Si atom. In the third F site, F is bonded in a distorted single-bond geometry to one Pb and one Si atom. In the fourth F site, F is bonded in a single-bond geometry to one Pb and one Si atom. In the fifth F site, F is bonded in a distorted bent 150 degrees geometry to one Pb and one Si atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Pb and one Si atom. In the seventh F site, F is bonded in a single-bond geometry to one Pb and one Si atom. In the eighth F site, F is bonded in a distorted single-bond geometry to one Pb and one Si atom. In the ninth F site, F is bonded in a single-bond geometry to one Pb and one Si atom. In the tenth F site, F is bonded in a distorted linear geometry to one Pb and one Si atom. In the eleventh F site, F is bonded in a single-bond geometry to one Pb and one Si atom. In the twelfth F site, F is bonded in a distorted single-bond geometry to one Pb and one Si atom.
DOI: 10.17188/1662190
title: Materials Data on Nd2Ge3Rh by Materials Project

description: Nd2RhGe3 is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded to two equivalent Rh and ten Ge atoms to form a mixture of edge and face-sharing NdGe10Rh2 cuboctahedra. Both Nd–Rh bond lengths are 3.17 Å. There are a spread of Nd–Ge bond distances ranging from 3.25–3.32 Å. In the second Nd site, Nd is bonded to four equivalent Rh and eight Ge atoms to form a mixture of edge and face-sharing NdGe8Rh4 cuboctahedra. All Nd–Rh bond lengths are 3.25 Å. There are a spread of Nd–Ge bond distances ranging from 3.16–3.28 Å. Rh is bonded in a 3-coordinate geometry to six Nd and three Ge atoms. All Rh–Ge bond lengths are 2.44 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Nd and three Ge atoms. There are one shorter (2.50 Å) and two longer (2.53 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 2-coordinate geometry to six Nd, two equivalent Rh, and one Ge atom. In the third Ge site, Ge is bonded in a 1-coordinate geometry to six Nd, one Rh, and two equivalent Ge atoms.
DOI: 10.17188/1662191
title: Materials Data on Li5NiOF5 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: 10.17188/1662192
title: Materials Data on Cr3CdF6 by Materials Project

description: Cr2CdF4CrF2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one chromium(ii) fluoride molecule and one Cr2CdF4 sheet oriented in the (0, 0, 1) direction. In the Cr2CdF4 sheet, there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a linear geometry to two equivalent F atoms. Both Cr–F bond lengths are 1.98 Å. In the second Cr site, Cr is bonded in a linear geometry to two equivalent F atoms. Both Cr–F bond lengths are 1.97 Å. Cd is bonded in a square co-planar geometry to four F atoms. There are two shorter (2.19 Å) and two longer (2.21 Å) Cd–F bond lengths. There are two inequivalent F sites. In the first F site, F is bonded in a water-like geometry to one Cr and one Cd atom. In the second F site, F is bonded in a bent 120 degrees geometry to one Cr and one Cd atom.
DOI: 10.17188/1662193
title: Materials Data on FeOF 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: 10.17188/1662194
title: Materials Data on Li7VO5F 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: 10.17188/1662195
title: Materials Data on Bi2C3(BrN)9 by Materials Project

description: CN3C2Bi2(N2Br3)3 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two diaziridinimine molecules and two C2Bi2(N2Br3)3 clusters. In each C2Bi2(N2Br3)3 cluster, C4+ is bonded in a trigonal planar geometry to three N+1.22- atoms. There is two shorter (1.34 Å) and one longer (1.41 Å) C–N bond length. Bi4+ is bonded to six Br1- atoms to form distorted face-sharing BiBr6 octahedra. There are a spread of Bi–Br bond distances ranging from 2.67–3.50 Å. There are three inequivalent N+1.22- sites. In the first N+1.22- site, N+1.22- is bonded in a single-bond geometry to one C4+ atom. In the second N+1.22- site, N+1.22- is bonded in a single-bond geometry to one C4+ atom. In the third N+1.22- site, N+1.22- is bonded in a distorted bent 120 degrees geometry to one C4+ and one Br1- atom. The N–Br bond length is 1.88 Å. There are six inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi4+ atoms. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Bi4+ atoms. In the third Br1- site, Br1- is bonded in a single-bond geometry to one Bi4+ atom. In the fourth Br1- site, Br1- is bonded in a distorted single-bond geometry to one Bi4+ and one N+1.22- atom. In the fifth Br1- site, Br1- is bonded in a single-bond geometry to one Bi4+ atom. In the sixth Br1- site, Br1- is bonded in a distorted L-shaped geometry to two equivalent Bi4+ atoms.
DOI: 10.17188/1662196
title: Materials Data on Nd2CdCu2 by Materials Project

description: Nd2Cu2Cd crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Nd is bonded in a 6-coordinate geometry to six equivalent Cu and four equivalent Cd atoms. There are two shorter (2.97 Å) and four longer (3.01 Å) Nd–Cu bond lengths. All Nd–Cd bond lengths are 3.44 Å. Cu is bonded in a 9-coordinate geometry to six equivalent Nd, one Cu, and two equivalent Cd atoms. The Cu–Cu bond length is 2.58 Å. Both Cu–Cd bond lengths are 3.09 Å. Cd is bonded to eight equivalent Nd and four equivalent Cu atoms to form a mixture of corner and face-sharing CdNd8Cu4 cuboctahedra.
DOI: 10.17188/1662197
title: Materials Data on Sm2Te(Mo3O22)2 by Materials Project

description: Sm2Te(Mo3O20)2(O2)2 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one Sm2Te(Mo3O20)2 sheet oriented in the (0, 0, 1) direction. In the Sm2Te(Mo3O20)2 sheet, Sm is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Sm–O bond distances ranging from 2.15–2.79 Å. There are three inequivalent Mo sites. In the first Mo site, Mo is bonded in a 4-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.51 Å. In the second Mo site, Mo is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.71–2.64 Å. In the third 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 1.73–2.47 Å. Te is bonded in an octahedral geometry to six O atoms. There are a spread of Te–O bond distances ranging from 1.92–2.11 Å. There are twenty inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two Mo, one Te, and one O atom. The O–O bond length is 1.40 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Mo atoms. 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 bent 150 degrees geometry to one Sm and one Mo atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Te atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a linear geometry to one Sm and one Mo atom. In the ninth O site, O is bonded in a single-bond geometry to one Mo atom. In the tenth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eleventh O site, O is bonded in a single-bond geometry to one Mo atom. In the twelfth O site, O is bonded in a single-bond geometry to one Mo atom. In the thirteenth O site, O is bonded in a distorted L-shaped geometry to one Sm and one O atom. The O–O bond length is 1.25 Å. In the fourteenth O site, O is bonded in a 1-coordinate geometry to one Sm and one O atom. In the fifteenth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.34 Å) O–O bond length. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. In the seventeenth O site, O is bonded in a distorted linear geometry to one Sm and one O atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Sm and one O atom. The O–O bond length is 1.23 Å. In the nineteenth O site, O is bonded in a single-bond geometry to one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1662198
title: Materials Data on PrSBr by Materials Project

description: PrSBr crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Pr3+ is bonded in a 7-coordinate geometry to four equivalent S2- and three equivalent Br1- atoms. There are a spread of Pr–S bond distances ranging from 2.83–2.85 Å. There are a spread of Pr–Br bond distances ranging from 3.05–3.34 Å. S2- is bonded to four equivalent Pr3+ atoms to form a mixture of distorted corner and edge-sharing SPr4 tetrahedra. Br1- is bonded in a 3-coordinate geometry to three equivalent Pr3+ atoms.
DOI: 10.17188/1662199
title: Materials Data on DyAgTe2 by Materials Project

description: DyAgTe2 crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Dy3+ is bonded to six Te2- atoms to form DyTe6 octahedra that share corners with six equivalent AgTe4 tetrahedra, edges with six equivalent DyTe6 octahedra, and edges with three equivalent AgTe4 tetrahedra. There are three shorter (3.06 Å) and three longer (3.16 Å) Dy–Te bond lengths. Ag1+ is bonded to four Te2- atoms to form AgTe4 tetrahedra that share corners with six equivalent DyTe6 octahedra, corners with six equivalent AgTe4 tetrahedra, and edges with three equivalent DyTe6 octahedra. The corner-sharing octahedra tilt angles range from 11–58°. There are one shorter (2.78 Å) and three longer (2.84 Å) Ag–Te bond lengths. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded to three equivalent Dy3+ and one Ag1+ atom to form distorted TeDy3Ag trigonal pyramids that share corners with six equivalent TeDy3Ag3 octahedra, corners with six equivalent TeDy3Ag trigonal pyramids, and edges with three equivalent TeDy3Ag3 octahedra. The corner-sharing octahedra tilt angles range from 3–66°. In the second Te2- site, Te2- is bonded to three equivalent Dy3+ and three equivalent Ag1+ atoms to form TeDy3Ag3 octahedra that share corners with six equivalent TeDy3Ag trigonal pyramids, edges with six equivalent TeDy3Ag3 octahedra, and edges with three equivalent TeDy3Ag trigonal pyramids.
DOI: 10.17188/1662200
title: Materials Data on V3CuO8 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: 10.17188/1662201
title: Materials Data on Dy2In8Co by Materials Project

description: Dy2CoIn8 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Dy is bonded to twelve In atoms to form DyIn12 cuboctahedra that share corners with eight equivalent DyIn12 cuboctahedra, edges with twelve InDy4In8 cuboctahedra, faces with five equivalent DyIn12 cuboctahedra, and faces with eight InDy4In8 cuboctahedra. There are a spread of Dy–In bond distances ranging from 3.22–3.30 Å. Co is bonded in a body-centered cubic geometry to eight In atoms. All Co–In bond lengths are 2.74 Å. There are six inequivalent In sites. In the first In site, In is bonded to four equivalent Dy and eight In atoms to form distorted InDy4In8 cuboctahedra that share corners with four equivalent InDy4In8 cuboctahedra, edges with eight equivalent DyIn12 cuboctahedra, edges with eight equivalent InDy4In8 cuboctahedra, faces with four equivalent DyIn12 cuboctahedra, and faces with twelve InDy4In8 cuboctahedra. There are four shorter (3.27 Å) and four longer (3.30 Å) In–In bond lengths. In the second In site, In is bonded to four equivalent Dy and eight In atoms to form distorted InDy4In8 cuboctahedra that share corners with eight equivalent InDy4In8 cuboctahedra, edges with four equivalent DyIn12 cuboctahedra, edges with eight equivalent InDy4In8 cuboctahedra, faces with four equivalent DyIn12 cuboctahedra, and faces with nine InDy4In8 cuboctahedra. All In–In bond lengths are 3.21 Å. In the third In site, In is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven In atoms. There are one shorter (2.87 Å) and four longer (3.30 Å) In–In bond lengths. In the fourth In site, In is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven In atoms. The In–In bond length is 2.87 Å. In the fifth In site, In is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven In atoms. Both In–Dy bond lengths are 3.22 Å. There are two shorter (3.21 Å) and four longer (3.30 Å) In–In bond lengths. In the sixth In site, In is bonded in a 4-coordinate geometry to two equivalent Dy, two equivalent Co, and seven In atoms. Both In–Dy bond lengths are 3.22 Å. Both In–In bond lengths are 3.21 Å.
DOI: 10.17188/1662202
title: Materials Data on Co2O3F 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: 10.17188/1662203
title: Materials Data on La10Al5I8 by Materials Project

description: La10Al5I8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are five inequivalent La sites. In the first La site, La is bonded to three Al and four I atoms to form distorted LaAl3I4 pentagonal bipyramids that share corners with two equivalent LaAlI5 octahedra, edges with three LaAl2I4 octahedra, and edges with two equivalent LaAl3I4 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. There are two shorter (3.22 Å) and one longer (3.28 Å) La–Al bond lengths. There are a spread of La–I bond distances ranging from 3.32–3.48 Å. In the second La site, La is bonded in a 9-coordinate geometry to six Al and three I atoms. There are a spread of La–Al bond distances ranging from 3.29–3.54 Å. There are two shorter (3.37 Å) and one longer (3.54 Å) La–I bond lengths. In the third La site, La is bonded to two equivalent Al and four I atoms to form LaAl2I4 octahedra that share corners with three LaAlI5 octahedra, edges with seven LaAlI5 octahedra, and edges with two equivalent LaAl3I4 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 0–2°. Both La–Al bond lengths are 3.03 Å. There are a spread of La–I bond distances ranging from 3.32–3.39 Å. In the fourth La site, La is bonded in a 2-coordinate geometry to four Al and two equivalent I atoms. There are a spread of La–Al bond distances ranging from 3.23–3.34 Å. Both La–I bond lengths are 3.27 Å. In the fifth La site, La is bonded to one Al and five I atoms to form LaAlI5 octahedra that share corners with two LaAlI5 octahedra, corners with two equivalent LaAl3I4 pentagonal bipyramids, edges with eight LaAlI5 octahedra, and an edgeedge with one LaAl3I4 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 0–2°. The La–Al bond length is 2.97 Å. There are a spread of La–I bond distances ranging from 3.30–3.40 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six La and three Al atoms. There are one shorter (2.60 Å) and two longer (2.65 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 9-coordinate geometry to seven La and two equivalent Al atoms. In the third Al site, Al is bonded to six La atoms to form AlLa6 octahedra that share corners with four equivalent ILa5 square pyramids, edges with two equivalent AlLa6 octahedra, and edges with six ILa5 square pyramids. There are four inequivalent I sites. In the first I site, I is bonded to five La atoms to form ILa5 square pyramids that share corners with two equivalent AlLa6 octahedra, an edgeedge with one AlLa6 octahedra, and edges with four ILa5 square pyramids. The corner-sharing octahedral tilt angles are 6°. In the second I site, I is bonded in a 4-coordinate geometry to four La atoms. In the third I site, I is bonded in a see-saw-like geometry to four La atoms. In the fourth I site, I is bonded to five La atoms to form ILa5 square pyramids that share edges with two equivalent AlLa6 octahedra and edges with four ILa5 square pyramids.
DOI: 10.17188/1662205
title: Materials Data on Pr4CdPt by Materials Project

description: Pr4PtCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 3-coordinate geometry to three equivalent Pt and three equivalent Cd atoms. All Pr–Pt bond lengths are 2.96 Å. All Pr–Cd bond lengths are 3.60 Å. In the second Pr site, Pr is bonded in a distorted bent 150 degrees geometry to two equivalent Pt and two equivalent Cd atoms. Both Pr–Pt bond lengths are 2.96 Å. Both Pr–Cd bond lengths are 3.63 Å. In the third Pr site, Pr is bonded in a 4-coordinate geometry to two equivalent Pt and two equivalent Cd atoms. Both Pr–Pt bond lengths are 3.68 Å. Both Pr–Cd bond lengths are 3.44 Å. Pt is bonded in a 6-coordinate geometry to nine Pr atoms. Cd is bonded to nine Pr and three equivalent Cd atoms to form a mixture of distorted face and corner-sharing CdPr9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.23 Å.