cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1717935
title: Materials Data on Pr2FeGe4 by Materials Project

description: Pr2FeGe4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Pr sites. In the first Pr site, Pr is bonded in a 11-coordinate geometry to one Fe and ten Ge atoms. The Pr–Fe bond length is 3.27 Å. There are a spread of Pr–Ge bond distances ranging from 3.17–3.32 Å. In the second Pr site, Pr is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Pr–Ge bond distances ranging from 3.16–3.29 Å. Fe is bonded in a 5-coordinate geometry to one Pr and five Ge atoms. There are a spread of Fe–Ge bond distances ranging from 2.32–2.37 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Pr, one Fe, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.69 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Pr and two equivalent Ge atoms. In the third Ge site, Ge is bonded in a 2-coordinate geometry to four Pr and two equivalent Fe atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four Pr and two equivalent Fe atoms.
DOI: 10.17188/1717936
title: Materials Data on TeNOF3 by Materials Project

description: N2(NTe2(OF3)2)2 crystallizes in the tetragonal P4_2/n space group. The structure is one-dimensional and consists of four ammonia molecules and four NTe2(OF3)2 ribbons oriented in the (0, 0, 1) direction. In each NTe2(OF3)2 ribbon, N1+ is bonded in a linear geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.84 Å. Te4+ is bonded in a 5-coordinate geometry to two equivalent O2- and three F1- atoms. There are one shorter (1.97 Å) and one longer (2.19 Å) Te–O bond lengths. There is two shorter (1.97 Å) and one longer (1.98 Å) Te–F bond length. O2- is bonded in a distorted trigonal planar geometry to one N1+ and two equivalent Te4+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Te4+ atom.
DOI: 10.17188/1717937
title: Materials Data on GdBO3 by Materials Project

description: GdBO3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Gd3+ sites. In the first Gd3+ site, Gd3+ is bonded to eight O2- atoms to form GdO8 hexagonal bipyramids that share corners with two equivalent GdO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, edges with six equivalent GdO8 hexagonal bipyramids, and edges with four BO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.33–2.49 Å. In the second Gd3+ site, Gd3+ is bonded to eight O2- atoms to form distorted GdO8 hexagonal bipyramids that share corners with two GdO8 hexagonal bipyramids, corners with two BO4 tetrahedra, edges with six GdO8 hexagonal bipyramids, and edges with four BO4 tetrahedra. There are a spread of Gd–O bond distances ranging from 2.31–2.52 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two GdO8 hexagonal bipyramids, corners with two BO4 tetrahedra, and edges with four GdO8 hexagonal bipyramids. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. In the second B3+ site, B3+ is bonded to four O2- atoms to form BO4 tetrahedra that share corners with two equivalent GdO8 hexagonal bipyramids, corners with two equivalent BO4 tetrahedra, and edges with four GdO8 hexagonal bipyramids. There is two shorter (1.46 Å) and two longer (1.52 Å) B–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Gd3+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Gd3+ and two equivalent B3+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Gd3+ and one B3+ atom.
DOI: 10.17188/1717939
title: Materials Data on Hf3Sb7Pd by Materials Project

description: Hf3PdSb7 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Hf4+ sites. In the first Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 3.00–3.19 Å. In the second Hf4+ site, Hf4+ is bonded in a 9-coordinate geometry to nine Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.97–3.44 Å. In the third Hf4+ site, Hf4+ is bonded in a 8-coordinate geometry to eight Sb2- atoms. There are a spread of Hf–Sb bond distances ranging from 2.98–3.19 Å. Pd2+ is bonded to six Sb2- atoms to form distorted edge-sharing PdSb6 octahedra. There are a spread of Pd–Sb bond distances ranging from 2.68–2.83 Å. There are seven inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Hf4+ atoms. In the second Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three Hf4+ and one Pd2+ atom. In the third Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three Hf4+ and two equivalent Pd2+ atoms. In the fourth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to three equivalent Hf4+ and two equivalent Pd2+ atoms. In the fifth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to five Hf4+ atoms. In the sixth Sb2- site, Sb2- is bonded in a 5-coordinate geometry to four Hf4+ and one Pd2+ atom. In the seventh Sb2- site, Sb2- is bonded in a 4-coordinate geometry to four Hf4+ atoms.
DOI: 10.17188/1717940
title: Materials Data on InAsO3 by Materials Project

description: InAsO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. In3+ is bonded to twelve equivalent O2- atoms to form InO12 cuboctahedra that share corners with twelve equivalent InO12 cuboctahedra, faces with six equivalent InO12 cuboctahedra, and faces with eight equivalent AsO6 octahedra. All In–O bond lengths are 2.78 Å. As3+ is bonded to six equivalent O2- atoms to form AsO6 octahedra that share corners with six equivalent AsO6 octahedra and faces with eight equivalent InO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–O bond lengths are 1.97 Å. O2- is bonded in a distorted linear geometry to four equivalent In3+ and two equivalent As3+ atoms.
DOI: 10.17188/1717941
title: Materials Data on VPO4 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: 10.17188/1717942
title: Materials Data on Rb3PuH4O7 by Materials Project

description: Rb3PuH4O7 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 10-coordinate geometry to two equivalent H1+ and eight O2- atoms. There are one shorter (2.93 Å) and one longer (3.05 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.86–3.39 Å. In the second Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to two H1+ and seven O2- atoms. There are one shorter (2.92 Å) and one longer (2.96 Å) Rb–H bond lengths. There are a spread of Rb–O bond distances ranging from 2.91–3.39 Å. In the third Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.95–3.18 Å. Pu7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Pu–O bond distances ranging from 1.90–2.36 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two equivalent Rb1+ and 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 Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a distorted single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 1.02 Å. In the fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Pu7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Pu7+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Pu7+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to four Rb1+ and one Pu7+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Rb1+, one Pu7+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Pu7+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to two Rb1+ and two H1+ atoms.
DOI: 10.17188/1717943
title: Materials Data on Li9Co13O28 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: 10.17188/1717944
title: Materials Data on Mg(NiO2)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: 10.17188/1717945
title: Materials Data on Tm2Si4Mo3 by Materials Project

description: Tm2Mo3Si4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Tm3+ is bonded to seven Si4- atoms to form distorted TmSi7 pentagonal bipyramids that share corners with four equivalent MoSi6 octahedra, corners with six equivalent TmSi7 pentagonal bipyramids, corners with five equivalent MoSi6 pentagonal pyramids, edges with three equivalent TmSi7 pentagonal bipyramids, edges with two equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, faces with two equivalent TmSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 44–51°. There are a spread of Tm–Si bond distances ranging from 2.78–3.01 Å. There are two inequivalent Mo+3.33+ sites. In the first Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form MoSi6 octahedra that share corners with four equivalent MoSi6 octahedra, corners with eight equivalent TmSi7 pentagonal bipyramids, corners with six equivalent MoSi6 pentagonal pyramids, faces with four equivalent TmSi7 pentagonal bipyramids, and faces with four equivalent MoSi6 pentagonal pyramids. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mo–Si bond distances ranging from 2.64–2.68 Å. In the second Mo+3.33+ site, Mo+3.33+ is bonded to six Si4- atoms to form distorted MoSi6 pentagonal pyramids that share corners with three equivalent MoSi6 octahedra, corners with five equivalent TmSi7 pentagonal bipyramids, corners with four equivalent MoSi6 pentagonal pyramids, edges with two equivalent TmSi7 pentagonal bipyramids, edges with four equivalent MoSi6 pentagonal pyramids, faces with two equivalent MoSi6 octahedra, and faces with four equivalent TmSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Mo–Si bond distances ranging from 2.54–2.63 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Tm3+, four Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.54 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to three equivalent Tm3+, five Mo+3.33+, and one Si4- atom. The Si–Si bond length is 2.51 Å.
DOI: 10.17188/1717946
title: Materials Data on K2YAuI6 by Materials Project

description: K2YAuI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent YI6 octahedra, and faces with four equivalent AuI6 octahedra. All K–I bond lengths are 4.27 Å. Y3+ is bonded to six equivalent I1- atoms to form YI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Y–I bond lengths are 3.03 Å. Au1+ is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent YI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 3.01 Å. I1- is bonded in a 1-coordinate geometry to four equivalent K1+, one Y3+, and one Au1+ atom.
DOI: 10.17188/1717947
title: Materials Data on LiCu3 by Materials Project

description: LiCu3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Li is bonded to twelve equivalent Cu atoms to form a mixture of face and corner-sharing LiCu12 cuboctahedra. All Li–Cu bond lengths are 2.55 Å. Cu is bonded in a distorted square co-planar geometry to four equivalent Li atoms.
DOI: 10.17188/1717948
title: Materials Data on ThSiIr by Materials Project

description: ThIrSi is hexagonal omega structure-derived structured and crystallizes in the tetragonal I4_1md space group. The structure is three-dimensional. Th is bonded to six Ir and six equivalent Si atoms to form a mixture of edge and face-sharing ThSi6Ir6 cuboctahedra. There are two shorter (3.11 Å) and four longer (3.24 Å) Th–Ir bond lengths. There are four shorter (3.17 Å) and two longer (3.26 Å) Th–Si bond lengths. There are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Si bond lengths. In the second Ir site, Ir is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (3.11 Å) and four longer (3.24 Å) Ir–Th bond lengths. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Si bond lengths. In the third Ir site, Ir is bonded in a 3-coordinate geometry to six equivalent Th and three equivalent Si atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) Ir–Si bond lengths. Si is bonded in a distorted trigonal planar geometry to six equivalent Th and three Ir atoms.
DOI: 10.17188/1717950
title: Materials Data on K2MoH2(CO4)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: 10.17188/1717951
title: Materials Data on NbCrRe2 by Materials Project

description: NbCrRe2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbCrRe2 ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent Re atoms. Both Nb–Re bond lengths are 2.26 Å. Cr is bonded in a linear geometry to two equivalent Re atoms. Both Cr–Re bond lengths are 2.57 Å. Re is bonded in a linear geometry to one Nb and one Cr atom.
DOI: 10.17188/1717953
title: Materials Data on CsH3(SeO4)2 by Materials Project

description: CsH3(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.70 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.55 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.51 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.66 Å) and one longer (1.75 Å) Se–O bond length. In the second Se6+ site, Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.63–1.75 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Cs1+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one H1+, and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Cs1+, one H1+, and one Se6+ atom.
DOI: 10.17188/1717955
title: Materials Data on Ba3Co10O17 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: 10.17188/1717956
title: Materials Data on ClO6 by Materials Project

description: O2ClO4 is Silicon tetrafluoride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four oxygen molecules and four ClO4 clusters. In each ClO4 cluster, there are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.45 Å. In the second O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. In the third O site, O is bonded in a single-bond geometry to one Cl atom. The O–Cl bond length is 1.46 Å. Cl is bonded in a tetrahedral geometry to four O atoms.
DOI: 10.17188/1717958
title: Materials Data on CeTlP2S7 by Materials Project

description: CeTlP2S7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ce3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ce–S bond distances ranging from 2.94–3.09 Å. Tl1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Tl–S bond distances ranging from 3.26–3.51 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.15 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form corner-sharing PS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.14 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Ce3+ and one P5+ atom. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Tl1+ and two P5+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Ce3+, two equivalent Tl1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+, two equivalent Tl1+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Ce3+, one Tl1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to one Ce3+, two equivalent Tl1+, and one P5+ atom.
DOI: 10.17188/1717959
title: Materials Data on ThZr3 by Materials Project

description: ThZr3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Th is bonded to six equivalent Th and six equivalent Zr atoms to form ThTh6Zr6 cuboctahedra that share corners with six equivalent ThTh6Zr6 cuboctahedra, corners with twelve equivalent ZrZr12 cuboctahedra, edges with six equivalent ThTh6Zr6 cuboctahedra, edges with twelve equivalent ZrTh3Zr9 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Th–Th bond lengths are 3.31 Å. All Th–Zr bond lengths are 3.44 Å. There are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Zr atoms to form ZrZr12 cuboctahedra that share corners with six equivalent ZrZr12 cuboctahedra, corners with twelve equivalent ThTh6Zr6 cuboctahedra, edges with eighteen ZrZr12 cuboctahedra, faces with two equivalent ThTh6Zr6 cuboctahedra, and faces with eighteen ZrZr12 cuboctahedra. There are six shorter (3.17 Å) and six longer (3.31 Å) Zr–Zr bond lengths. In the second Zr site, Zr is bonded to three equivalent Th and nine Zr atoms to form ZrTh3Zr9 cuboctahedra that share corners with eighteen equivalent ZrTh3Zr9 cuboctahedra, edges with six equivalent ThTh6Zr6 cuboctahedra, edges with twelve ZrZr12 cuboctahedra, faces with six equivalent ThTh6Zr6 cuboctahedra, and faces with fourteen ZrZr12 cuboctahedra. All Zr–Zr bond lengths are 3.31 Å.