cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1287988
title: Materials Data on MnPH5CO4 by Materials Project

description: MnCPH5O4 crystallizes in the orthorhombic Pna2_1 space group. The structure is two-dimensional and consists of two MnCPH5O4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with three equivalent PCO3 tetrahedra, and an edgeedge with one PCO3 tetrahedra. The corner-sharing octahedra tilt angles range from 60–62°. There are a spread of Mn–O bond distances ranging from 2.14–2.36 Å. C4- is bonded in a distorted tetrahedral geometry to one P5+ and three H1+ atoms. The C–P bond length is 1.80 Å. All C–H bond lengths are 1.10 Å. P5+ is bonded to one C4- and three O2- atoms to form PCO3 tetrahedra that share corners with three equivalent MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. 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 O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Mn2+ and one P5+ atom.
DOI: 10.17188/1287989
title: Materials Data on CoH9C4NO6 by Materials Project

description: CoH3(CO2)3CH3NH3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional and consists of four methylammonium molecules and one CoH3(CO2)3 framework. In the CoH3(CO2)3 framework, Co2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 2.09–2.18 Å. There are two inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. In the second C1+ site, C1+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co2+ and one C1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C1+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one C1+ atom.
DOI: 10.17188/1287995
title: Materials Data on V2Bi4O11 (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: 10.17188/1287996
title: Materials Data on MnTlH2OF4 (SG:15) 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: 10.17188/1287997
title: Materials Data on MnFe2Sb2(PO4)6 by Materials Project

description: MnFe2Sb2(PO4)6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mn2+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Mn–O bond lengths are 2.32 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.96 Å) and three longer (2.09 Å) Fe–O bond lengths. Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Sb–O bond lengths are 1.98 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent SbO6 octahedra. The corner-sharing octahedra tilt angles range from 27–49°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Sb5+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1287999
title: Materials Data on MnH2(SeO4)2 by Materials Project

description: MnH2(SeO4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six SeO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 2.16–2.23 Å. 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 1.00 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are two inequivalent Se6+ sites. In the first Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Se–O bond distances ranging from 1.64–1.76 Å. In the second Se6+ site, Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Se–O bond distances ranging from 1.65–1.76 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one H1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Se6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one H1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one H1+, and one Se6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one Se6+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one Se6+ atom.
DOI: 10.17188/1288000
title: Materials Data on MnH6(OF)3 by Materials Project

description: MnH6(OF)3 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of two MnH6(OF)3 ribbons oriented in the (1, 0, 1) direction. there are two inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in an octahedral geometry to two equivalent O2- and four F1- atoms. Both Mn–O bond lengths are 2.19 Å. There is two shorter (1.90 Å) and two longer (1.91 Å) Mn–F bond length. In the second Mn3+ site, Mn3+ is bonded in an octahedral geometry to four O2- and two equivalent F1- atoms. There are two shorter (2.01 Å) and two longer (2.13 Å) Mn–O bond lengths. Both Mn–F bond lengths are 1.87 Å. There are six 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. In the third 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 fourth 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 fifth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the sixth H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- and one F1- atom. The H–O bond length is 1.00 Å. The H–F bond length is 1.62 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Mn3+ and two H1+ atoms. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to one Mn3+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Mn3+ and one H1+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Mn3+ atom.
DOI: 10.17188/1288001
title: Materials Data on Mn2Si(H2O3)2 by Materials Project

description: Mn2Si(H2O3)2 crystallizes in the orthorhombic Pca2_1 space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with five MnO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Mn–O bond distances ranging from 2.15–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with three MnO6 octahedra, corners with two equivalent SiO4 tetrahedra, and edges with three equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–56°. There are a spread of Mn–O bond distances ranging from 2.14–2.41 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four MnO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 57–62°. There is two shorter (1.63 Å) and two longer (1.69 Å) Si–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 0.97 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.59 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.69 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Mn2+ and one H1+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mn2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Mn2+, one Si4+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Mn2+ and one Si4+ atom.
DOI: 10.17188/1288002
title: Materials Data on Zn2FeP2(H2O3)4 (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: 10.17188/1288003
title: Materials Data on KBaFe2(PO4)3 by Materials Project

description: KBaFe2(PO4)3 crystallizes in the cubic P2_13 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.85–3.19 Å. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.88–3.02 Å. There are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (1.99 Å) and three longer (2.03 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.05 Å) Fe–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Fe3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ba2+, one Fe3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Ba2+, one Fe3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ba2+, one Fe3+, and one P5+ atom.
DOI: 10.17188/1288004
title: Materials Data on K3LiMn4(MoO4)6 by Materials Project

description: K3LiMn4(MoO4)6 crystallizes in the trigonal R3c 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 2.81–3.18 Å. Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six MoO4 tetrahedra and edges with three equivalent MnO6 octahedra. There are three shorter (2.10 Å) and three longer (2.13 Å) Li–O bond lengths. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–60°. There is three shorter (1.80 Å) and one longer (1.81 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 31–59°. There is two shorter (1.80 Å) and two longer (1.81 Å) Mo–O bond length. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra. There are three shorter (2.21 Å) and three longer (2.26 Å) Mn–O bond lengths. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one LiO6 octahedra. There are a spread of Mn–O bond distances ranging from 2.13–2.24 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Mo6+, and one Mn2+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Mn2+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Mn2+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Mn2+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mo6+, and one Mn2+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mo6+, and one Mn2+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Mo6+, and one Mn2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Mo6+, and one Mn2+ atom.
DOI: 10.17188/1288005
title: Materials Data on Ca3Hf2Fe2SiO12 (SG:142) 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: 10.17188/1288006
title: Materials Data on FeH12C2S2(O2F)6 by Materials Project

description: Fe(H2O)6(CF3)2(SO3)2 crystallizes in the monoclinic C2/m space group. The structure is zero-dimensional and consists of four fluoroform molecules, two iron hexahydrate molecules, and four sulfur trioxide molecules.
DOI: 10.17188/1288007
title: Materials Data on SrCoBiRuO6 by Materials Project

description: SrRuCoBiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pc space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.46–2.81 Å. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Ru–O bond distances ranging from 1.99–2.01 Å. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Co–O bond distances ranging from 2.08–2.14 Å. Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.41–2.92 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ru5+, one Co2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ru5+, one Co2+, and two equivalent Bi3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one Sr2+, one Ru5+, one Co2+, and two equivalent Bi3+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ru5+, one Co2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ru5+, one Co2+, and one Bi3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Sr2+, one Ru5+, one Co2+, and one Bi3+ atom.
DOI: 10.17188/1288008
title: Materials Data on VH4NO3 by Materials Project

description: NH4VO3 crystallizes in the orthorhombic Pbcm space group. The structure is one-dimensional and consists of four ammonium molecules and two VO3 ribbons oriented in the (0, 1, 0) direction. In each VO3 ribbon, V5+ is bonded to four O2- atoms to form corner-sharing VO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.67–1.83 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the third O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.
DOI: 10.17188/1288009
title: Materials Data on TiMnCr(PO4)3 by Materials Project

description: MnTiCr(PO4)3 crystallizes in the trigonal R3c space group. The structure is three-dimensional. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.89 Å) and three longer (2.07 Å) Ti–O bond length. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There is three shorter (1.95 Å) and three longer (2.03 Å) Cr–O bond length. Mn2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.27 Å) Mn–O bond lengths. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent TiO6 octahedra and corners with two equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–47°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ti4+, one Mn2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cr3+, one Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.
DOI: 10.17188/1288010
title: Materials Data on Ca2Fe3Sb(PO4)6 (SG:146) 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