cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1701470
title: Materials Data on La4CrS7 by Materials Project

description: La4CrS7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are four inequivalent La3+ sites. In the first La3+ site, La3+ is bonded to six S2- atoms to form face-sharing LaS6 octahedra. There are a spread of La–S bond distances ranging from 2.83–2.85 Å. In the second La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.79–3.39 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.79–3.30 Å. In the fourth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.78–3.30 Å. Cr2+ is bonded in a tetrahedral geometry to four S2- atoms. There are a spread of Cr–S bond distances ranging from 2.33–2.38 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five La3+ atoms. In the fourth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Cr2+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Cr2+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Cr2+ atom. In the seventh S2- site, S2- is bonded in a distorted tetrahedral geometry to three La3+ and one Cr2+ atom.
DOI: 10.17188/1701471
title: Materials Data on ReSi2Tc by Materials Project

description: ReTcSi2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ReTcSi2 ribbons oriented in the (1, 0, 0) direction. Re3+ is bonded in a linear geometry to two equivalent Si atoms. Both Re–Si bond lengths are 2.32 Å. Tc3- is bonded in a linear geometry to two equivalent Si atoms. Both Tc–Si bond lengths are 2.31 Å. Si is bonded in a linear geometry to one Re3+ and one Tc3- atom.
DOI: 10.17188/1701472
title: Materials Data on Na5NiHO4 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: 10.17188/1701473
title: Materials Data on Li4Mn2Ni3O10 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: 10.17188/1701475
title: Materials Data on Zr3FeF6 by Materials Project

description: Zr3FeF6 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.01 Å. In the second Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.04 Å. In the third Zr site, Zr is bonded in a linear geometry to two equivalent F atoms. Both Zr–F bond lengths are 2.04 Å. Fe is bonded in an octahedral geometry to six F atoms. There are a spread of Fe–F bond distances ranging from 2.06–2.11 Å. There are three inequivalent F sites. In the first F site, F is bonded in a bent 150 degrees geometry to one Zr and one Fe atom. In the second F site, F is bonded in a distorted linear geometry to one Zr and one Fe atom. In the third F site, F is bonded in a distorted bent 120 degrees geometry to one Zr and one Fe atom.
DOI: 10.17188/1701476
title: Materials Data on N2 by Materials Project

description: N2 is alpha-like structured and crystallizes in the orthorhombic Pnma space group. The structure is one-dimensional and consists of two N2 ribbons oriented in the (1, 0, 0) direction. N is bonded in a bent 120 degrees geometry to two equivalent N atoms. Both N–N bond lengths are 1.30 Å.
DOI: 10.17188/1701477
title: Materials Data on Nb3Pb2O7F5 by Materials Project

description: Pb2Nb3O7F5 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to five O2- and one F1- atom to form distorted NbO5F octahedra that share corners with five NbO5F octahedra and faces with four equivalent PbO4F8 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–25°. There are a spread of Nb–O bond distances ranging from 1.86–2.02 Å. The Nb–F bond length is 2.29 Å. In the second Nb5+ site, Nb5+ is bonded to three O2- and three F1- atoms to form distorted corner-sharing NbO3F3 octahedra. The corner-sharing octahedra tilt angles range from 0–23°. There is one shorter (1.77 Å) and two longer (1.97 Å) Nb–O bond length. There are two shorter (2.02 Å) and one longer (2.26 Å) Nb–F bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Nb–O bond distances ranging from 1.96–2.26 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to eight F1- atoms. There are a spread of Pb–F bond distances ranging from 2.39–2.92 Å. In the second Pb2+ site, Pb2+ is bonded to four O2- and eight F1- atoms to form PbO4F8 cuboctahedra that share corners with four equivalent PbO4F8 cuboctahedra, faces with four equivalent PbO4F8 cuboctahedra, and faces with four equivalent NbO5F octahedra. All Pb–O bond lengths are 2.89 Å. There are a spread of Pb–F bond distances ranging from 2.65–2.78 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb5+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two Nb5+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and two equivalent Pb2+ atoms. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Nb5+ and four equivalent Pb2+ atoms. In the second F1- site, F1- is bonded in a distorted single-bond geometry to one Nb5+ and four equivalent Pb2+ atoms. In the third F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the fourth F1- site, F1- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing FPb4 tetrahedra. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1701478
title: Materials Data on EuInO3 by Materials Project

description: EuInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Eu3+ is bonded to twelve equivalent O2- atoms to form EuO12 cuboctahedra that share corners with twelve equivalent EuO12 cuboctahedra, faces with six equivalent EuO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Eu–O bond lengths are 2.96 Å. In3+ is bonded to six equivalent O2- atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent EuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.10 Å. O2- is bonded in a distorted linear geometry to four equivalent Eu3+ and two equivalent In3+ atoms.
DOI: 10.17188/1701479
title: Materials Data on K2SnO6 by Materials Project

description: K2SnO6 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three K2SnO6 sheets oriented in the (0, 0, 1) direction. K is bonded in a 6-coordinate geometry to six equivalent O atoms. There are three shorter (2.80 Å) and three longer (2.83 Å) K–O bond lengths. Sn is bonded in a distorted octahedral geometry to six equivalent O atoms. All Sn–O bond lengths are 2.05 Å. O is bonded in a 3-coordinate geometry to two equivalent K and one Sn atom.
DOI: 10.17188/1701480
title: Materials Data on Mg(ClO3)2 by Materials Project

description: MgCl2(O2)3 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of two magnogene molecules and four trioxidane molecules.
DOI: 10.17188/1701481
title: Materials Data on Tm2(Ga3Co)3 by Materials Project

description: Tm2(CoGa3)3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Tm is bonded in a 11-coordinate geometry to eleven Ga atoms. There are a spread of Tm–Ga bond distances ranging from 2.96–3.03 Å. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.51–2.55 Å. In the second Co site, Co is bonded in a 12-coordinate geometry to eight Ga atoms. There are a spread of Co–Ga bond distances ranging from 2.49–2.56 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to three equivalent Tm, three Co, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.72–2.81 Å. In the second Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, three Co, and five Ga atoms. There are one shorter (2.67 Å) and two longer (2.79 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Co, and six Ga atoms. Both Ga–Ga bond lengths are 2.74 Å. In the fourth Ga site, Ga is bonded in a 10-coordinate geometry to two equivalent Tm, two equivalent Co, and six Ga atoms. The Ga–Ga bond length is 2.74 Å.
DOI: 10.17188/1701482
title: Materials Data on LiVPH4O7 by Materials Project

description: LiVPH4O7 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent PO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.43 Å. V4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.04 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LiO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Li1+ and two equivalent H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Li1+ and two equivalent H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one V4+ and one P5+ atom.
DOI: 10.17188/1701483
title: Materials Data on Li2FeNiO4 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: 10.17188/1701484
title: Materials Data on Ti3NbAl2 by Materials Project

description: Ti3NbAl2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 8-coordinate geometry to three equivalent Ti, three equivalent Nb, and five equivalent Al atoms. All Ti–Ti bond lengths are 3.08 Å. All Ti–Nb bond lengths are 2.91 Å. There are a spread of Ti–Al bond distances ranging from 2.67–2.79 Å. In the second Ti site, Ti is bonded in a 8-coordinate geometry to six equivalent Ti, two equivalent Nb, and six equivalent Al atoms. Both Ti–Nb bond lengths are 2.75 Å. All Ti–Al bond lengths are 2.93 Å. Nb is bonded in a 8-coordinate geometry to eight Ti and six equivalent Al atoms. All Nb–Al bond lengths are 3.05 Å. Al is bonded in a 11-coordinate geometry to eight Ti and three equivalent Nb atoms.
DOI: 10.17188/1701485
title: Materials Data on CsLi(B3O5)2 by Materials Project

description: CsLiB6O10 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.63 Å. Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four BO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. There are eight inequivalent B3+ sites. In the first 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. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids. All B–O bond lengths are 1.48 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids. All B–O bond lengths are 1.48 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids. All B–O bond lengths are 1.48 Å. In the fifth B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids. All B–O bond lengths are 1.48 Å. In the sixth 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. In the seventh 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. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+ and two equivalent B3+ atoms.
DOI: 10.17188/1701486
title: Materials Data on NdTiFe11 by Materials Project

description: NdFe11Ti crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. Nd is bonded in a 12-coordinate geometry to one Ti and nineteen Fe atoms. The Nd–Ti bond length is 3.19 Å. There are a spread of Nd–Fe bond distances ranging from 2.99–3.29 Å. Ti is bonded in a 1-coordinate geometry to one Nd and thirteen Fe atoms. There are a spread of Ti–Fe bond distances ranging from 2.36–2.88 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to two equivalent Nd and ten Fe atoms to form a mixture of distorted corner, edge, and face-sharing FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.81 Å. In the second Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, two equivalent Ti, and eight Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.47–2.77 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to two equivalent Nd, one Ti, and nine Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.43–2.65 Å. In the fourth Fe site, Fe is bonded to two equivalent Nd, one Ti, and nine Fe atoms to form distorted FeNd2TiFe9 cuboctahedra that share corners with twelve FeNd2Fe10 cuboctahedra, edges with five FeNd2TiFe9 cuboctahedra, and faces with eight FeNd2Fe10 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.34–2.62 Å. In the fifth Fe site, Fe is bonded in a 1-coordinate geometry to one Nd, one Ti, and twelve Fe atoms. All Fe–Fe bond lengths are 2.92 Å. In the sixth Fe site, Fe is bonded in a 12-coordinate geometry to one Nd, two equivalent Ti, and eleven Fe atoms. The Fe–Fe bond length is 2.46 Å.
DOI: 10.17188/1701487
title: Materials Data on LaAsO4 by Materials Project

description: LaAsO4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are four shorter (2.52 Å) and four longer (2.56 Å) La–O bond lengths. As5+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All As–O bond lengths are 1.73 Å. O2- is bonded in a 1-coordinate geometry to two equivalent La3+ and one As5+ atom.
DOI: 10.17188/1701488
title: Materials Data on SrCrSn(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: 10.17188/1701489
title: Materials Data on Rb3Sc2Br9 by Materials Project

description: Rb3Sc2Br9 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine equivalent Br1- atoms. There are three shorter (3.84 Å) and six longer (3.86 Å) Rb–Br bond lengths. In the second Rb1+ site, Rb1+ is bonded to twelve Br1- atoms to form RbBr12 cuboctahedra that share corners with six equivalent RbBr12 cuboctahedra and faces with six equivalent ScBr6 octahedra. There are six shorter (3.84 Å) and six longer (3.87 Å) Rb–Br bond lengths. Sc3+ is bonded to six Br1- atoms to form ScBr6 octahedra that share faces with three equivalent RbBr12 cuboctahedra and a faceface with one ScBr6 octahedra. There are three shorter (2.56 Å) and three longer (2.79 Å) Sc–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to four Rb1+ and one Sc3+ atom. In the second Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Rb1+ and two equivalent Sc3+ atoms.
DOI: 10.17188/1701490
title: Materials Data on ZrPaTc2 by Materials Project

description: PaZrTc2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pa3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Pa–Tc bond lengths are 2.92 Å. Zr3+ is bonded in a body-centered cubic geometry to eight equivalent Tc3- atoms. All Zr–Tc bond lengths are 2.92 Å. Tc3- is bonded in a body-centered cubic geometry to four equivalent Pa3+ and four equivalent Zr3+ atoms.
DOI: 10.17188/1701491
title: Materials Data on DyCu5 by Materials Project

description: DyCu5 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a distorted hexagonal planar geometry to eighteen Cu atoms. There are six shorter (2.88 Å) and twelve longer (3.24 Å) Dy–Cu bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Dy and nine Cu atoms to form a mixture of distorted edge, face, and corner-sharing CuDy3Cu9 cuboctahedra. There are six shorter (2.52 Å) and three longer (2.88 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to four equivalent Dy and eight Cu atoms to form CuDy4Cu8 cuboctahedra that share corners with twenty-four CuDy3Cu9 cuboctahedra, edges with ten equivalent CuDy4Cu8 cuboctahedra, and faces with twenty-two CuDy3Cu9 cuboctahedra. All Cu–Cu bond lengths are 2.50 Å.
DOI: 10.17188/1701492
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