cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725481
title: Materials Data on NaPrP2H4CO7 by Materials Project

description: NaPrCP2H4O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with five PCO3 tetrahedra and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Na–O bond distances ranging from 2.28–2.54 Å. Pr3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Pr–O bond distances ranging from 2.39–2.65 Å. C4- is bonded in a distorted tetrahedral geometry to two P5+ and two H1+ atoms. Both C–P bond lengths are 1.82 Å. Both C–H bond lengths are 1.10 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one PCO3 tetrahedra and corners with three equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share a cornercorner with one PCO3 tetrahedra and corners with two equivalent NaO5 trigonal bipyramids. There is one shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are four 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Pr3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Pr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Pr3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Pr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Pr3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a water-like geometry to one Pr3+ and two H1+ atoms.
DOI: 10.17188/1725482
title: Materials Data on KVMoO6 by Materials Project

description: KVMoO6 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.73–3.03 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.54 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+, one V5+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one V5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent V5+ and one Mo6+ atom.
DOI: 10.17188/1725483
title: Materials Data on K2RbAsCl6 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: 10.17188/1725484
title: Materials Data on YbSmCd2 by Materials Project

description: YbSmCd2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Yb is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Yb–Cd bond lengths are 3.29 Å. Sm is bonded in a body-centered cubic geometry to eight equivalent Cd atoms. All Sm–Cd bond lengths are 3.29 Å. Cd is bonded in a body-centered cubic geometry to four equivalent Yb and four equivalent Sm atoms.
DOI: 10.17188/1725485
title: Materials Data on Cs2SmCuCl6 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: 10.17188/1725486
title: Materials Data on Mn2Cr3(NO6)2 by Materials Project

description: Cr3Mn2(NO6)2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. Cr+5.33+ is bonded to four O2- atoms to form CrO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–47°. There are a spread of Cr–O bond distances ranging from 1.66–1.70 Å. There are two inequivalent Mn7+ sites. In the first Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CrO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.04 Å) Mn–O bond lengths. In the second Mn7+ site, Mn7+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent CrO4 tetrahedra. There is three shorter (1.98 Å) and three longer (2.01 Å) Mn–O bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 3-coordinate geometry to three equivalent O2- atoms. All N–O bond lengths are 2.98 Å. In the second N3- site, N3- is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of N–O bond distances ranging from 3.03–3.23 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+, one Mn7+, and one N3- atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr+5.33+, one Mn7+, and one N3- atom. In the third O2- site, O2- is bonded in a linear geometry to one Cr+5.33+, one Mn7+, and one N3- atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+5.33+, one Mn7+, and one N3- atom.
DOI: 10.17188/1725487
title: Materials Data on Li3Cr(CoO3)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: 10.17188/1725488
title: Materials Data on Cs2KLaF6 by Materials Project

description: Cs2KLaF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent KF6 octahedra, and faces with four equivalent LaF6 octahedra. All Cs–F bond lengths are 3.49 Å. K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent LaF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.60 Å. La3+ is bonded to six equivalent F1- atoms to form LaF6 octahedra that share corners with six equivalent KF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All La–F bond lengths are 2.33 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one K1+, and one La3+ atom.
DOI: 10.17188/1725489
title: Materials Data on K2ZrS3O14 by Materials Project

description: K2ZrS3O14 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.82–3.09 Å. In the second K site, K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.76–3.32 Å. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.17–2.24 Å. There are three inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.45–1.55 Å. There are fourteen inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Zr atom. In the second O site, O is bonded in a single-bond geometry to one Zr atom. In the third O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the fifth O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the seventh O site, O is bonded in a 2-coordinate geometry to one K, one Zr, and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two K, one Zr, and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two K and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one K, one Zr, and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to two K and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to one K and one S atom. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Zr, and one S atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom.
DOI: 10.17188/1725491
title: Materials Data on H2O by Materials Project

description: H2O crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six water molecules and two water dihydrate molecules.
DOI: 10.17188/1725492
title: Materials Data on KMnPH2O5 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: 10.17188/1725493
title: Materials Data on CdHgSBr by Materials Project

description: HgCdSBr crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Hg1+ sites. In the first Hg1+ site, Hg1+ is bonded in a distorted linear geometry to two equivalent S2- and four Br1- atoms. Both Hg–S bond lengths are 2.41 Å. There are two shorter (3.52 Å) and two longer (3.74 Å) Hg–Br bond lengths. In the second Hg1+ site, Hg1+ is bonded in a 4-coordinate geometry to two equivalent S2- and four Br1- atoms. Both Hg–S bond lengths are 2.43 Å. There are two shorter (3.33 Å) and two longer (3.89 Å) Hg–Br bond lengths. Cd2+ is bonded to two equivalent S2- and four Br1- atoms to form a mixture of distorted edge and corner-sharing CdS2Br4 square pyramids. Both Cd–S bond lengths are 2.81 Å. There are a spread of Cd–Br bond distances ranging from 3.02–3.67 Å. S2- is bonded in a rectangular see-saw-like geometry to two Hg1+ and two equivalent Cd2+ atoms. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 6-coordinate geometry to two equivalent Hg1+ and four equivalent Cd2+ atoms. In the second Br1- site, Br1- is bonded in a body-centered cubic geometry to four equivalent Hg1+ and four equivalent Cd2+ atoms. In the third Br1- site, Br1- is bonded to eight Hg1+ and four equivalent Cd2+ atoms to form distorted face-sharing BrCd4Hg8 cuboctahedra.
DOI: 10.17188/1725495
title: Materials Data on Li3Ho by Materials Project

description: Li3Ho crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li is bonded in a 10-coordinate geometry to six equivalent Li and four equivalent Ho atoms. There are two shorter (2.94 Å) and four longer (3.03 Å) Li–Li bond lengths. There are two shorter (3.25 Å) and two longer (3.26 Å) Li–Ho bond lengths. Ho is bonded to twelve equivalent Li atoms to form a mixture of corner and face-sharing HoLi12 cuboctahedra.
DOI: 10.17188/1725496
title: Materials Data on Ca(YbS2)2 by Materials Project

description: CaYb2S4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded in a 6-coordinate geometry to eight S2- atoms. There are a spread of Ca–S bond distances ranging from 2.71–3.39 Å. There are two inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded to six S2- atoms to form distorted YbS6 octahedra that share corners with two equivalent SCa2Yb3S octahedra, corners with three equivalent YbS6 octahedra, and edges with six YbS6 octahedra. The corner-sharing octahedra tilt angles range from 50–87°. There are a spread of Yb–S bond distances ranging from 2.71–3.37 Å. In the second Yb3+ site, Yb3+ is bonded to six S2- atoms to form YbS6 octahedra that share a cornercorner with one SCa2Yb3S octahedra, corners with three equivalent YbS6 octahedra, and edges with four YbS6 octahedra. The corner-sharing octahedra tilt angles range from 47–87°. There are a spread of Yb–S bond distances ranging from 2.70–3.18 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ca2+, three Yb3+, and one S2- atom to form distorted SCa2Yb3S octahedra that share corners with three YbS6 octahedra, corners with six equivalent SCa3Yb2 square pyramids, corners with three equivalent SCaYb4 trigonal bipyramids, edges with two equivalent SCa2Yb3S octahedra, edges with two equivalent SCa3Yb2 square pyramids, and edges with two equivalent SCaYb4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 47–65°. The S–S bond length is 2.14 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ca2+, three Yb3+, and one S2- atom. In the third S2- site, S2- is bonded to three equivalent Ca2+ and two equivalent Yb3+ atoms to form distorted SCa3Yb2 square pyramids that share corners with six equivalent SCa2Yb3S octahedra, a cornercorner with one SCaYb4 trigonal bipyramid, edges with two equivalent SCa2Yb3S octahedra, edges with four equivalent SCa3Yb2 square pyramids, and edges with two equivalent SCaYb4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 10–62°. In the fourth S2- site, S2- is bonded to one Ca2+ and four Yb3+ atoms to form SCaYb4 trigonal bipyramids that share corners with three equivalent SCa2Yb3S octahedra, a cornercorner with one SCa3Yb2 square pyramid, corners with two equivalent SCaYb4 trigonal bipyramids, edges with two equivalent SCa2Yb3S octahedra, edges with two equivalent SCa3Yb2 square pyramids, and edges with two equivalent SCaYb4 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 5–74°.
DOI: 10.17188/1725497
title: Materials Data on Te8RuCl2 by Materials Project

description: RuTe8Cl2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ru6+ is bonded in an octahedral geometry to six Te+0.50- atoms. There are four shorter (2.67 Å) and two longer (2.68 Å) Ru–Te bond lengths. There are four inequivalent Te+0.50- sites. In the first Te+0.50- site, Te+0.50- is bonded in a 2-coordinate geometry to one Ru6+, two Te+0.50-, and two Cl1- atoms. There are one shorter (2.79 Å) and one longer (2.88 Å) Te–Te bond lengths. There are one shorter (3.12 Å) and one longer (4.01 Å) Te–Cl bond lengths. In the second Te+0.50- site, Te+0.50- is bonded in a 3-coordinate geometry to one Ru6+, two Te+0.50-, and three Cl1- atoms. There are one shorter (2.89 Å) and one longer (2.91 Å) Te–Te bond lengths. There are a spread of Te–Cl bond distances ranging from 3.31–3.94 Å. In the third Te+0.50- site, Te+0.50- is bonded in a 5-coordinate geometry to one Ru6+, two Te+0.50-, and three Cl1- atoms. The Te–Te bond length is 2.82 Å. There are a spread of Te–Cl bond distances ranging from 3.33–3.92 Å. In the fourth Te+0.50- site, Te+0.50- is bonded in a 4-coordinate geometry to two Te+0.50- and four Cl1- atoms. There are a spread of Te–Cl bond distances ranging from 3.79–4.09 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to twelve Te+0.50- atoms. In the second Cl1- site, Cl1- is bonded in a 12-coordinate geometry to twelve Te+0.50- atoms.
DOI: 10.17188/1725498
title: Materials Data on LiV(PO3)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: 10.17188/1725499
title: Materials Data on Li4V3O8 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: 10.17188/1725500
title: Materials Data on K4NaCl5 by Materials Project

description: K4NaCl5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. K1+ is bonded to six Cl1- atoms to form KCl6 octahedra that share a cornercorner with one NaCl6 octahedra, corners with five equivalent KCl6 octahedra, edges with three equivalent NaCl6 octahedra, and edges with nine equivalent KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–6°. There are a spread of K–Cl bond distances ranging from 3.11–3.27 Å. Na1+ is bonded to six Cl1- atoms to form NaCl6 octahedra that share corners with two equivalent NaCl6 octahedra, corners with four equivalent KCl6 octahedra, and edges with twelve equivalent KCl6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are four shorter (2.97 Å) and two longer (3.14 Å) Na–Cl bond lengths. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to five equivalent K1+ and one Na1+ atom to form a mixture of edge and corner-sharing ClK5Na octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the second Cl1- site, Cl1- is bonded to four equivalent K1+ and two equivalent Na1+ atoms to form a mixture of edge and corner-sharing ClK4Na2 octahedra. The corner-sharing octahedra tilt angles range from 0–3°.
DOI: 10.17188/1725501
title: Materials Data on Pr5(Sn5Ir2)2 by Materials Project

description: Pr5(Ir2Sn5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Pr sites. In the first Pr site, Pr is bonded in a 8-coordinate geometry to four equivalent Ir and twelve Sn atoms. All Pr–Ir bond lengths are 3.51 Å. There are eight shorter (3.30 Å) and four longer (3.57 Å) Pr–Sn bond lengths. In the second Pr site, Pr is bonded to four equivalent Ir and eight Sn atoms to form distorted face-sharing PrSn8Ir4 cuboctahedra. All Pr–Ir bond lengths are 3.35 Å. There are a spread of Pr–Sn bond distances ranging from 3.18–3.37 Å. In the third Pr site, Pr is bonded in a 10-coordinate geometry to four equivalent Ir and ten Sn atoms. All Pr–Ir bond lengths are 3.67 Å. There are a spread of Pr–Sn bond distances ranging from 3.55–3.62 Å. Ir is bonded in a 10-coordinate geometry to five Pr and five Sn atoms. There are a spread of Ir–Sn bond distances ranging from 2.65–2.75 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Pr, two equivalent Ir, and one Sn atom. The Sn–Sn bond length is 2.79 Å. In the second Sn site, Sn is bonded in a 2-coordinate geometry to five Pr, two equivalent Ir, and three Sn atoms. There are one shorter (2.94 Å) and two longer (3.31 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 2-coordinate geometry to four Pr, two equivalent Ir, and two equivalent Sn atoms.
DOI: 10.17188/1725502
title: Materials Data on Cs3LiBr4 by Materials Project

description: Cs3LiBr4 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.68–4.21 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.54–3.87 Å. Li1+ is bonded to four Br1- atoms to form corner-sharing LiBr4 tetrahedra. There are two shorter (2.57 Å) and two longer (2.62 Å) Li–Br bond lengths. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 1-coordinate geometry to five Cs1+ and one Li1+ atom. In the second Br1- site, Br1- is bonded to six Cs1+ atoms to form face-sharing BrCs6 octahedra. In the third Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two equivalent Li1+ atoms.