cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1716879
title: Materials Data on CaYMg6 by Materials Project

description: CaMg6Y is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Ca is bonded to twelve Mg atoms to form CaMg12 cuboctahedra that share corners with four equivalent MgCa2Y2Mg8 cuboctahedra, corners with six equivalent CaMg12 cuboctahedra, edges with six MgCa2Y2Mg8 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with four MgCa2Y2Mg8 cuboctahedra, and faces with six equivalent YMg12 cuboctahedra. There are a spread of Ca–Mg bond distances ranging from 3.31–3.48 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ca, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.19–3.36 Å. Both Mg–Y bond lengths are 3.29 Å. In the second Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form MgCa2Y2Mg8 cuboctahedra that share corners with four equivalent CaMg12 cuboctahedra, corners with six equivalent MgCa2Y2Mg8 cuboctahedra, edges with two equivalent CaMg12 cuboctahedra, edges with four equivalent YMg12 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgCa2Y2Mg8 cuboctahedra. All Mg–Mg bond lengths are 3.19 Å. Both Mg–Y bond lengths are 3.32 Å. In the third Mg site, Mg is bonded in a 11-coordinate geometry to two equivalent Ca, seven Mg, and two equivalent Y atoms. There are a spread of Mg–Mg bond distances ranging from 3.21–3.45 Å. Both Mg–Y bond lengths are 3.35 Å. In the fourth Mg site, Mg is bonded to two equivalent Ca, eight Mg, and two equivalent Y atoms to form distorted MgCa2Y2Mg8 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with six equivalent MgCa2Y2Mg8 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with four equivalent CaMg12 cuboctahedra, faces with two equivalent CaMg12 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgCa2Y2Mg8 cuboctahedra. Both Mg–Y bond lengths are 3.48 Å. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with four equivalent MgCa2Y2Mg8 cuboctahedra, corners with six equivalent YMg12 cuboctahedra, edges with six MgCa2Y2Mg8 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, faces with four MgCa2Y2Mg8 cuboctahedra, and faces with six equivalent CaMg12 cuboctahedra.
DOI: 10.17188/1716880
title: Materials Data on CsPPbSe4 by Materials Project

description: CsPbPSe4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Cs–Se bond distances ranging from 3.60–4.26 Å. Pb2+ is bonded in a 6-coordinate geometry to eight Se2- atoms. There are a spread of Pb–Se bond distances ranging from 3.06–3.74 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.21 Å) and three longer (2.22 Å) P–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 1-coordinate geometry to four equivalent Cs1+, one Pb2+, and one P5+ atom. In the second Se2- site, Se2- is bonded in a distorted single-bond geometry to two equivalent Cs1+, two equivalent Pb2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 1-coordinate geometry to one Cs1+, three equivalent Pb2+, and one P5+ atom.
DOI: 10.17188/1716881
title: Materials Data on Zn(OF)2 by Materials Project

description: ZnF2O2 crystallizes in the orthorhombic Fddd space group. The structure is one-dimensional and consists of eight O2 ribbons oriented in the (1, 0, 0) direction and eight ZnF2 ribbons oriented in the (1, 0, 0) direction. In each O2 ribbon, O is bonded in a distorted trigonal planar geometry to two equivalent O atoms. Both O–O bond lengths are 1.55 Å. In each ZnF2 ribbon, Zn is bonded in a square co-planar geometry to four equivalent F atoms. All Zn–F bond lengths are 1.94 Å. F is bonded in an L-shaped geometry to two equivalent Zn atoms.
DOI: 10.17188/1716882
title: Materials Data on Li5Mn2CoO8 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: 10.17188/1716883
title: Materials Data on CeSe2 by Materials Project

description: CeSe2 is Low Tridymite-like structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are four inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. All Ce–Se bond lengths are 2.73 Å. In the second Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are three shorter (2.72 Å) and one longer (2.73 Å) Ce–Se bond lengths. In the third Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are two shorter (2.71 Å) and two longer (2.72 Å) Ce–Se bond lengths. In the fourth Ce4+ site, Ce4+ is bonded to four Se2- atoms to form corner-sharing CeSe4 tetrahedra. There are one shorter (2.71 Å) and three longer (2.72 Å) Ce–Se bond lengths. There are ten inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the second Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the third Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the fourth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the fifth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the sixth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the seventh Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the eighth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two equivalent Ce4+ atoms. In the ninth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms. In the tenth Se2- site, Se2- is bonded in a bent 150 degrees geometry to two Ce4+ atoms.
DOI: 10.17188/1716884
title: Materials Data on Zn(WSe2)2 by Materials Project

description: WSe2WZnSe2 crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one WSe2 sheet oriented in the (0, 0, 1) direction and one WZnSe2 sheet oriented in the (0, 0, 1) direction. In the WSe2 sheet, W3+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms. In the second Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms. In the WZnSe2 sheet, W3+ is bonded to six Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.55 Å. Zn2+ is bonded in a single-bond geometry to one Se2- atom. The Zn–Se bond length is 3.21 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 3-coordinate geometry to three equivalent W3+ atoms. In the second Se2- site, Se2- is bonded in a 4-coordinate geometry to three equivalent W3+ and one Zn2+ atom.
DOI: 10.17188/1716885
title: Materials Data on Sr3LaNb3O12 by Materials Project

description: Sr3LaNb3O12 crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.57 Å) and three longer (2.60 Å) Sr–O bond lengths. In the second Sr2+ site, Sr2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.54 Å) and three longer (2.63 Å) Sr–O bond lengths. In the third Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.18 Å. La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.91 Å. There are three inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are three shorter (1.90 Å) and three longer (2.18 Å) Nb–O bond lengths. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 20°. There are three shorter (1.89 Å) and three longer (2.22 Å) Nb–O bond lengths. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are three shorter (1.98 Å) and three longer (2.06 Å) Nb–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one La3+, and one Nb5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Nb5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Sr2+, one La3+, and two Nb5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, one La3+, and two Nb5+ atoms.
DOI: 10.17188/1716886
title: Materials Data on Pr4InSbS9 by Materials Project

description: Pr4InSbS9 crystallizes in the tetragonal P4_32_12 space group. The structure is three-dimensional. there are four inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to six S2- atoms to form distorted PrS6 pentagonal pyramids that share corners with three equivalent PrS6 pentagonal pyramids, corners with two equivalent InS4 tetrahedra, and edges with three equivalent PrS6 pentagonal pyramids. There are a spread of Pr–S bond distances ranging from 2.84–2.95 Å. In the second Pr3+ site, Pr3+ is bonded to six S2- atoms to form distorted PrS6 pentagonal pyramids that share a cornercorner with one PrS6 pentagonal pyramid, corners with two equivalent InS4 tetrahedra, and edges with three equivalent PrS6 pentagonal pyramids. There are a spread of Pr–S bond distances ranging from 2.85–2.92 Å. In the third Pr3+ site, Pr3+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Pr–S bond distances ranging from 2.82–2.93 Å. In the fourth Pr3+ site, Pr3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Pr–S bond distances ranging from 2.84–3.18 Å. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with four PrS6 pentagonal pyramids and a cornercorner with one InS4 tetrahedra. There are a spread of In–S bond distances ranging from 2.48–2.51 Å. Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Sb–S bond distances ranging from 2.48–2.92 Å. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to two Pr3+, one In3+, and one Sb3+ atom. In the second S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share a cornercorner with one SPr3In tetrahedra, corners with two equivalent SPr4 trigonal pyramids, an edgeedge with one SPr3In tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. In the third S2- site, S2- is bonded to three Pr3+ and one In3+ atom to form a mixture of distorted corner and edge-sharing SPr3In tetrahedra. In the fourth S2- site, S2- is bonded to four Pr3+ atoms to form distorted SPr4 trigonal pyramids that share a cornercorner with one SPr3In tetrahedra, corners with two equivalent SPr4 trigonal pyramids, an edgeedge with one SPr3In tetrahedra, and an edgeedge with one SPr4 trigonal pyramid. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to one Pr3+ and two equivalent Sb3+ atoms. In the sixth S2- site, S2- is bonded in a water-like geometry to two equivalent In3+ atoms. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to two Pr3+ and one In3+ atom. In the eighth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms. In the ninth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Pr3+ and one Sb3+ atom. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to four Pr3+ atoms.
DOI: 10.17188/1716887
title: Materials Data on Sb 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: 10.17188/1716888
title: Materials Data on SrNbNO2 by Materials Project

description: SrNbO2N is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent N3- and eight equivalent O2- atoms to form SrN4O8 cuboctahedra that share corners with twelve equivalent SrN4O8 cuboctahedra, faces with six equivalent SrN4O8 cuboctahedra, and faces with eight equivalent NbN2O4 octahedra. All Sr–N bond lengths are 2.89 Å. All Sr–O bond lengths are 2.90 Å. Nb5+ is bonded to two equivalent N3- and four equivalent O2- atoms to form NbN2O4 octahedra that share corners with six equivalent NbN2O4 octahedra and faces with eight equivalent SrN4O8 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. Both Nb–N bond lengths are 2.05 Å. All Nb–O bond lengths are 2.04 Å. N3- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms. O2- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Nb5+ atoms.
DOI: 10.17188/1716889
title: Materials Data on Dy2Mo3H2Se2O17 by Materials Project

description: Dy2Mo3H2Se2O17 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to eight O2- atoms to form distorted edge-sharing DyO8 hexagonal bipyramids. There are a spread of Dy–O bond distances ranging from 2.33–2.44 Å. In the second Dy3+ site, Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.18–2.50 Å. There are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to six O2- atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of Mo–O bond distances ranging from 1.76–2.27 Å. In the second Mo6+ site, Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.38 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent Se4+ sites. In the first Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.76 Å) Se–O bond length. In the second Se4+ site, Se4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.71 Å) and two longer (1.75 Å) Se–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted water-like geometry to two Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one Mo6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Dy3+ and one Se4+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Dy3+ and two equivalent H1+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one Se4+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Mo6+, and one Se4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Mo6+, and one Se4+ atom. In the twelfth O2- site, O2- is bonded in a trigonal planar geometry to one Dy3+ and two equivalent Mo6+ atoms.
DOI: 10.17188/1716890
title: Materials Data on FeH4 by Materials Project

description: FeH4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Fe2+ is bonded in a 9-coordinate geometry to eleven H+0.50- atoms. There are a spread of Fe–H bond distances ranging from 1.59–2.12 Å. There are three inequivalent H+0.50- sites. In the first H+0.50- site, H+0.50- is bonded in a distorted square co-planar geometry to four equivalent Fe2+ atoms. In the second H+0.50- site, H+0.50- is bonded in a distorted bent 120 degrees geometry to two equivalent Fe2+ atoms. In the third H+0.50- site, H+0.50- is bonded in a 1-coordinate geometry to three equivalent Fe2+ atoms.
DOI: 10.17188/1716891
title: Materials Data on Mn3(CoO4)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: 10.17188/1716892
title: Materials Data on K2BiAu by Materials Project

description: K2AuBi crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K is bonded in a 4-coordinate geometry to two equivalent Au and four equivalent Bi atoms. Both K–Au bond lengths are 3.62 Å. There are a spread of K–Bi bond distances ranging from 3.64–3.92 Å. Au is bonded in a 6-coordinate geometry to four equivalent K and two equivalent Bi atoms. Both Au–Bi bond lengths are 2.77 Å. Bi is bonded in a 10-coordinate geometry to eight equivalent K and two equivalent Au atoms.
DOI: 10.17188/1716893
title: Materials Data on Na3CoF6 by Materials Project

description: Na3CoF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent CoF6 octahedra. All Na–F bond lengths are 2.90 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent CoF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.18 Å. Co3+ is bonded to six equivalent F1- atoms to form CoF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Co–F bond lengths are 1.92 Å. F1- is bonded in a distorted linear geometry to five Na1+ and one Co3+ atom.
DOI: 10.17188/1716894
title: Materials Data on NiNF3 by Materials Project

description: (NiF3)2N2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional and consists of six ammonia molecules and one NiF3 framework. In the NiF3 framework, there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six equivalent F1- atoms to form corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Ni–F bond lengths are 1.93 Å. In the second Ni2+ site, Ni2+ is bonded to six F1- atoms to form a mixture of face and corner-sharing NiF6 octahedra. The corner-sharing octahedral tilt angles are 1°. There is three shorter (1.94 Å) and three longer (1.98 Å) Ni–F bond length. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a linear geometry to two Ni2+ atoms. In the second F1- site, F1- is bonded in an L-shaped geometry to two equivalent Ni2+ atoms.
DOI: 10.17188/1716895
title: Materials Data on As2H5CO6 by Materials Project

description: CH(H2AsO3)2 crystallizes in the monoclinic Cc space group. The structure is two-dimensional and consists of four methane molecules and two H2AsO3 sheets oriented in the (0, 1, 0) direction. In each H2AsO3 sheet, there are two inequivalent As+1.50+ sites. In the first As+1.50+ site, As+1.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.74 Å) As–O bond length. In the second As+1.50+ site, As+1.50+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.69 Å) and two longer (1.74 Å) As–O bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.58 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 (1.02 Å) and one longer (1.56 Å) H–O bond length. 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 (1.56 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one As+1.50+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one As+1.50+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one As+1.50+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one As+1.50+ and one H1+ atom. In the fifth O2- site, O2- is bonded in a water-like geometry to one As+1.50+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one As+1.50+ and one H1+ atom.
DOI: 10.17188/1716896
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