cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1297589
title: Materials Data on K2AlPCO7 by Materials Project

description: K2AlCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.50–3.14 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.86–2.04 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.25–1.33 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedra tilt angles range from 19–37°. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two equivalent K1+, one Al3+, and one C4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Al3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+, one Al3+, and one P5+ atom.
DOI: 10.17188/1297590
title: Materials Data on NaPH2OF6 by Materials Project

description: NaPH2OF6 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. Na1+ is bonded to two equivalent O2- and four F1- atoms to form NaO2F4 octahedra that share corners with two equivalent NaO2F4 octahedra and corners with four equivalent PF6 octahedra. The corner-sharing octahedra tilt angles range from 35–69°. Both Na–O bond lengths are 2.43 Å. All Na–F bond lengths are 2.31 Å. P5+ is bonded to six F1- atoms to form PF6 octahedra that share corners with four equivalent NaO2F4 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. All P–F bond lengths are 1.64 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. O2- is bonded in a distorted water-like geometry to two equivalent Na1+ and two equivalent H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one P5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one P5+ atom. In the third F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Na1+ and one P5+ atom.
DOI: 10.17188/1297592
title: Materials Data on Na3CdPCO7 by Materials Project

description: Na3CdCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.77 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–2.96 Å. Cd2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cd–O bond distances ranging from 2.23–2.48 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.30 Å) and one longer (1.31 Å) C–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cd2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Cd2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Na1+, one Cd2+, and one P5+ atom.
DOI: 10.17188/1297593
title: Materials Data on Na3SrPCO7 by Materials Project

description: Na3SrCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.75 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.75 Å. Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.44–2.82 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.30 Å) and two longer (1.31 Å) C–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.56 Å) and one longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Sr2+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Na1+, one Sr2+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Sr2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to two equivalent Na1+, one Sr2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, two equivalent Sr2+, and one P5+ atom.
DOI: 10.17188/1297596
title: Materials Data on Li2Co2(SO4)3 (SG:61) 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: 10.17188/1297597
title: Materials Data on P3(WO6)2 by Materials Project

description: P3(WO6)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W+4.50+ sites. In the first W+4.50+ site, W+4.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of W–O bond distances ranging from 2.03–2.09 Å. In the second W+4.50+ site, W+4.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.96–2.00 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 23–36°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 12–38°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 18–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one W+4.50+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one W+4.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+4.50+ and one P5+ atom.
DOI: 10.17188/1297598
title: Materials Data on P3W2O13 by Materials Project

description: W2P3O13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent W+5.50+ sites. In the first W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form WO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.73–2.08 Å. In the second W+5.50+ site, W+5.50+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.73–2.20 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–45°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 32–44°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.50–1.59 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one W+5.50+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one W+5.50+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one W+5.50+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one W+5.50+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one W+5.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one W+5.50+ atom.
DOI: 10.17188/1297602
title: Materials Data on Li2Mn5Si5O16 (SG:1) 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: 10.17188/1297603
title: Materials Data on Li2Mn(CO3)2 (SG:14) 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: 10.17188/1297604
title: Materials Data on LiVFeP2(HO5)2 (SG:1) 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: 10.17188/1297605
title: Materials Data on CoP2O7 (SG:14) 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: 10.17188/1297606
title: Materials Data on LiVSiO4 by Materials Project

description: LiVSiO4 is Hausmannite-derived structured and crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with four equivalent VO6 octahedra, corners with four equivalent SiO4 tetrahedra, edges with two equivalent VO6 octahedra, and an edgeedge with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–O bond distances ranging from 2.04–2.43 Å. V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four equivalent LiO6 octahedra, corners with two equivalent SiO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of V–O bond distances ranging from 2.03–2.10 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent LiO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–67°. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V3+, and one Si4+ atom.
DOI: 10.17188/1297607
title: Materials Data on Li4ScFe3(SiO3)8 (SG:1) 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: 10.17188/1297608
title: Materials Data on Li2VSiO5 (SG:14) 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: 10.17188/1297609
title: Materials Data on CoPO4 (SG:14) 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: 10.17188/1297610
title: Materials Data on Li4V2SiO8 (SG:14) 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: 10.17188/1297611
title: Materials Data on Mg3Mn4O7 (SG:71) 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: 10.17188/1297612
title: Materials Data on Li4MnFe3(PO4)4 (SG:7) 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: 10.17188/1297613
title: Materials Data on PWO5 (SG: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: 10.17188/1297614
title: Materials Data on SrLiLa3FeO8 (SG:38) 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: 10.17188/1297616
title: Materials Data on Tl(WO3)3 (SG:183) 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: 10.17188/1297617
title: Materials Data on LiV3Fe2CuO12 (SG:1) 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: 10.17188/1297618
title: Materials Data on Li4V2SiGeO10 (SG:49) 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: 10.17188/1297619
title: Materials Data on Na2YPCO7 by Materials Project

description: Na2YCPO7 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.70 Å. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.38 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.33 Å. 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 six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to two equivalent Na1+, one Y3+, and one C4+ atom to form distorted corner-sharing ONa2YC trigonal pyramids. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Na1+, one Y3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Y3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Y3+, and one P5+ atom. In the sixth O2- site, O2- is bonded to two equivalent Na1+, one Y3+, and one P5+ atom to form distorted corner-sharing ONa2YP tetrahedra.
DOI: 10.17188/1297620
title: Materials Data on LiVSiO4 by Materials Project

description: LiVSiO4 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four VO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.10 Å. There are two inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.94 Å) and two longer (1.95 Å) V–O bond length. In the second V3+ site, V3+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four SiO4 tetrahedra. There is two shorter (1.93 Å) and two longer (1.95 Å) V–O bond length. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. All Si–O bond lengths are 1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four LiO4 tetrahedra and corners with four VO4 tetrahedra. All Si–O bond lengths are 1.65 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one V3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one V3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one V3+, and one Si4+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V3+, and one Si4+ atom.
DOI: 10.17188/1297621
title: Materials Data on LiVCrP2(O4F)2 (SG: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