cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730324
title: Materials Data on HoScGe by Materials Project

description: HoScGe is delta Molybdenum Boride-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Ho sites. In the first Ho site, Ho is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. There are one shorter (3.08 Å) and one longer (3.18 Å) Ho–Sc bond lengths. There are three shorter (2.87 Å) and two longer (3.28 Å) Ho–Ge bond lengths. In the second Ho site, Ho is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. Both Ho–Sc bond lengths are 2.94 Å. There are a spread of Ho–Ge bond distances ranging from 2.86–3.24 Å. In the third Ho site, Ho is bonded in a 7-coordinate geometry to two equivalent Sc and five Ge atoms. Both Ho–Sc bond lengths are 3.23 Å. There are a spread of Ho–Ge bond distances ranging from 2.82–3.33 Å. In the fourth Ho site, Ho is bonded to seven Ge atoms to form distorted corner-sharing HoGe7 pentagonal bipyramids. There are a spread of Ho–Ge bond distances ranging from 2.99–3.32 Å. There are two inequivalent Sc sites. In the first Sc site, Sc is bonded in a 4-coordinate geometry to two equivalent Sc and four Ge atoms. There are one shorter (3.25 Å) and one longer (3.36 Å) Sc–Sc bond lengths. There are a spread of Sc–Ge bond distances ranging from 2.92–3.26 Å. In the second Sc site, Sc is bonded in a 11-coordinate geometry to five Ho, four equivalent Sc, and two equivalent Ge atoms. Both Sc–Ge bond lengths are 3.33 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to six Ho, two equivalent Sc, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to five Ho and four equivalent Sc atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to five Ho and four equivalent Sc atoms. In the fourth Ge site, Ge is bonded in a 9-coordinate geometry to five Ho and four equivalent Sc atoms.
DOI: 10.17188/1730325
title: Materials Data on LiTmGe by Materials Project

description: LiTmGe crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Li is bonded to four Ge atoms to form a mixture of distorted corner and edge-sharing LiGe4 tetrahedra. There are two shorter (2.68 Å) and two longer (2.73 Å) Li–Ge bond lengths. Tm is bonded in a 5-coordinate geometry to five Ge atoms. There are one shorter (2.94 Å) and four longer (2.97 Å) Tm–Ge bond lengths. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six equivalent Li and three equivalent Tm atoms. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three equivalent Li and six equivalent Tm atoms.
DOI: 10.17188/1730326
title: Materials Data on Li3V3P8O29 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: 10.17188/1730327
title: Materials Data on LiVCO4 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: 10.17188/1730329
title: Materials Data on B5I by Materials Project

description: B5I crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are five inequivalent B sites. In the first B site, B is bonded in a distorted tetrahedral geometry to three B and one I atom. There is two shorter (1.70 Å) and one longer (1.73 Å) B–B bond length. The B–I bond length is 2.39 Å. In the second B site, B is bonded in a 1-coordinate geometry to three B and one I atom. There are a spread of B–B bond distances ranging from 1.60–1.80 Å. The B–I bond length is 2.20 Å. In the third B site, B is bonded in a 4-coordinate geometry to four B atoms. There are a spread of B–B bond distances ranging from 1.64–1.69 Å. In the fourth B site, B is bonded in a 5-coordinate geometry to five B atoms. The B–B bond length is 1.72 Å. In the fifth B site, B is bonded in a 4-coordinate geometry to four B atoms. The B–B bond length is 1.67 Å. I is bonded in a water-like geometry to two B atoms.
DOI: 10.17188/1730330
title: Materials Data on InAsO6 by Materials Project

description: InAsO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. In is bonded to six O atoms to form InO6 octahedra that share corners with four equivalent AsO4 tetrahedra. There are a spread of In–O bond distances ranging from 2.15–2.28 Å. As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of As–O bond distances ranging from 1.71–1.74 Å. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one In and one As atom. In the second O site, O is bonded in a single-bond geometry to one In atom. In the third O site, O is bonded in a bent 120 degrees geometry to one In and one As atom. In the fourth O site, O is bonded in a single-bond geometry to one In atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one In and one As atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one In and one As atom.
DOI: 10.17188/1730333
title: Materials Data on NiB4O7 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: 10.17188/1730334
title: Materials Data on UPH3(CO5)2 by Materials Project

description: UCPHO10CH2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of two methane molecules and one UCPHO10 framework. In the UCPHO10 framework, U4+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of U–O bond distances ranging from 1.82–2.51 Å. C4+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.25 Å) and one longer (1.31 Å) C–O bond length. P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.66 Å) H–O bond length. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one H1+ and two equivalent O2- atoms. There are one shorter (2.11 Å) and one longer (2.28 Å) O–O bond lengths. In the second O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one U4+ and one O2- atom. The O–O bond length is 2.76 Å. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one U4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one U4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one U4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one U4+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one U4+ and one C4+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one C4+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1730335
title: Materials Data on NdH2C2Cl2O9 by Materials Project

description: NdC2H2O9Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.94 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Nd and one Cl atom. The O–Cl bond length is 1.46 Å. In the second O site, O is bonded in a distorted single-bond geometry to one Nd and one C atom. In the third O site, O is bonded in a distorted linear geometry to one Nd and one Cl atom. The O–Cl bond length is 1.46 Å. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Cl atom. The O–Cl bond length is 1.46 Å. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and one C atom. In the seventh O site, O is bonded in a distorted water-like geometry to one Nd and two H atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one Nd, one C, and one Cl atom. The O–Cl bond length is 2.45 Å. In the ninth O site, O is bonded in a water-like geometry to one Nd and one Cl atom. The O–Cl bond length is 1.47 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted single-bond geometry to one O atom. In the second Cl site, Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1730336
title: Materials Data on LiNiPO4 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: 10.17188/1730337
title: Materials Data on Sn4P2O9 by Materials Project

description: Sn4P2O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.15–2.60 Å. In the second Sn2+ site, Sn2+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.12–2.34 Å. In the third Sn2+ site, Sn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Sn–O bond distances ranging from 2.20–2.57 Å. In the fourth Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of Sn–O bond distances ranging from 2.15–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Sn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Sn2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Sn2+ atoms.
DOI: 10.17188/1730338
title: Materials Data on PrNi9Ge4 by Materials Project

description: PrNi9Ge4 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to sixteen Ni and eight equivalent Ge atoms. There are eight shorter (3.25 Å) and eight longer (3.40 Å) Pr–Ni bond lengths. All Pr–Ge bond lengths are 3.31 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded in a 4-coordinate geometry to two equivalent Pr, three Ni, and four equivalent Ge atoms. There are one shorter (2.55 Å) and two longer (2.57 Å) Ni–Ni bond lengths. There are a spread of Ni–Ge bond distances ranging from 2.37–2.51 Å. In the second Ni site, Ni is bonded to eight Ni and four equivalent Ge atoms to form a mixture of corner and face-sharing NiNi8Ge4 cuboctahedra. All Ni–Ni bond lengths are 2.42 Å. All Ni–Ge bond lengths are 2.43 Å. In the third Ni site, Ni is bonded to two equivalent Pr, six Ni, and four equivalent Ge atoms to form a mixture of distorted corner and face-sharing NiPr2Ni6Ge4 cuboctahedra. There are two shorter (2.42 Å) and one longer (2.58 Å) Ni–Ni bond lengths. There are two shorter (2.53 Å) and two longer (2.59 Å) Ni–Ge bond lengths. Ge is bonded in a 12-coordinate geometry to two equivalent Pr and nine Ni atoms.
DOI: 10.17188/1730340
title: Materials Data on SrGe(PO4)2 by Materials Project

description: SrGe(PO4)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–3.06 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is two shorter (1.85 Å) and four longer (1.92 Å) Ge–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent GeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ge4+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent Sr2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one Ge4+, and one P5+ atom.
DOI: 10.17188/1730343
title: Materials Data on LiCr3P3(HO6)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: 10.17188/1730345
title: Materials Data on CaB4 by Materials Project

description: CaB4 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eighteen B atoms. There are a spread of Ca–B bond distances ranging from 2.75–3.12 Å. There are three inequivalent B sites. In the first B site, B is bonded in a 9-coordinate geometry to four equivalent Ca and five B atoms. There are a spread of B–B bond distances ranging from 1.75–1.81 Å. In the second B site, B is bonded in a 9-coordinate geometry to four equivalent Ca and five B atoms. The B–B bond length is 1.69 Å. In the third B site, B is bonded in a distorted trigonal planar geometry to six equivalent Ca and three B atoms. The B–B bond length is 1.72 Å.
DOI: 10.17188/1730346
title: Materials Data on Li2SbPCO7 by Materials Project

description: Li2CSbPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.66 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.35 Å. Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share corners with three equivalent PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.14–2.31 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent SbO5 square pyramids. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Li1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent Li1+, one C4+, and one Sb3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Li1+, one C4+, and one Sb3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sb3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one P5+ atom.
DOI: 10.17188/1730347
title: Materials Data on KThN5O17 by Materials Project

description: KThN5O17 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.86–3.32 Å. Th is bonded in a distorted cuboctahedral geometry to twelve O atoms. There are a spread of Th–O bond distances ranging from 2.35–2.68 Å. There are five inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.24–1.29 Å. In the second N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the third N site, N is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.22 Å) and two longer (1.29 Å) N–O bond length. In the fourth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the fifth N site, N is bonded in a trigonal planar geometry to three O atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the second O site, O is bonded in a distorted single-bond geometry to one K, one Th, and one N atom. In the third O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two equivalent K and one N atom. In the fifth O site, O is bonded in a distorted single-bond geometry to one K, one Th, and one N atom. In the sixth O site, O is bonded in a single-bond geometry to one Th atom. In the seventh O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one K, one Th, and one N atom. In the ninth O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the eleventh O site, O is bonded in a single-bond geometry to one Th and one N atom. In the twelfth O site, O is bonded in a single-bond geometry to one K and one Th atom. In the thirteenth O site, O is bonded in a distorted water-like geometry to one Th and one N atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to one Th and one N atom. In the fifteenth O site, O is bonded in a single-bond geometry to one Th and one N atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to one K and one N atom. In the seventeenth O site, O is bonded in a single-bond geometry to one K and one N atom.
DOI: 10.17188/1730348
title: Materials Data on CdPSe3 by Materials Project

description: CdPSe3 crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three CdPSe3 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent Se2- atoms to form edge-sharing CdSe6 octahedra. There are three shorter (2.88 Å) and three longer (2.89 Å) Cd–Se bond lengths. P4+ is bonded in a trigonal non-coplanar geometry to three equivalent Se2- atoms. All P–Se bond lengths are 2.22 Å. Se2- is bonded in a 3-coordinate geometry to two equivalent Cd2+ and one P4+ atom.
DOI: 10.17188/1730349
title: Materials Data on Fe6O5F7 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: 10.17188/1730350
title: Materials Data on Hg3(NCl3)2 by Materials Project

description: Hg3(NCl3)2 crystallizes in the orthorhombic Pmna space group. The structure is three-dimensional. there are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to six Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Hg–Cl bond distances ranging from 2.39–3.21 Å. In the second Hg2+ site, Hg2+ is bonded in a distorted linear geometry to two equivalent N and two equivalent Cl1- atoms. Both Hg–N bond lengths are 2.15 Å. Both Hg–Cl bond lengths are 3.19 Å. N is bonded in a single-bond geometry to one Hg2+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Hg2+ atom. In the second Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to two equivalent Hg2+ atoms. In the third Cl1- site, Cl1- is bonded in a see-saw-like geometry to four Hg2+ atoms.