cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1680237
title: Materials Data on Ce2Al3Sn by Materials Project

description: Ce2Al3Sn is hexagonal omega structure-derived structured and crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded to ten Al and two equivalent Sn atoms to form a mixture of edge and face-sharing CeAl10Sn2 cuboctahedra. There are a spread of Ce–Al bond distances ranging from 3.23–3.32 Å. Both Ce–Sn bond lengths are 3.37 Å. In the second Ce site, Ce is bonded to eight Al and four equivalent Sn atoms to form a mixture of edge and face-sharing CeAl8Sn4 cuboctahedra. There are a spread of Ce–Al bond distances ranging from 3.28–3.44 Å. All Ce–Sn bond lengths are 3.33 Å. There are three inequivalent Al sites. In the first Al site, Al is bonded in a 9-coordinate geometry to six Ce and three Al atoms. There are one shorter (2.51 Å) and two longer (2.54 Å) Al–Al bond lengths. In the second Al site, Al is bonded in a 2-coordinate geometry to six Ce, one Al, and two equivalent Sn atoms. Both Al–Sn bond lengths are 2.66 Å. In the third Al site, Al is bonded in a 1-coordinate geometry to six Ce, two equivalent Al, and one Sn atom. The Al–Sn bond length is 2.67 Å. Sn is bonded in a 3-coordinate geometry to six Ce and three Al atoms.
DOI: 10.17188/1680238
title: Materials Data on LiCr2O4 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: 10.17188/1680239
title: Materials Data on UGaRh by Materials Project

description: URhGa crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. U is bonded in a 5-coordinate geometry to five Rh and six equivalent Ga atoms. All U–Rh bond lengths are 2.90 Å. There are two shorter (3.11 Å) and four longer (3.25 Å) U–Ga bond lengths. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three equivalent U and six equivalent Ga atoms. All Rh–Ga bond lengths are 2.63 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six equivalent U and three equivalent Ga atoms. All Rh–Ga bond lengths are 2.68 Å. Ga is bonded in a 12-coordinate geometry to six equivalent U and four Rh atoms.
DOI: 10.17188/1680240
title: Materials Data on Fe(CO3)2 by Materials Project

description: Fe(CO3)2 crystallizes in the orthorhombic Cccm space group. The structure is one-dimensional and consists of eight Fe(CO3)2 ribbons oriented in the (1, 0, 0) direction. Fe is bonded in an octahedral geometry to six O atoms. There is two shorter (1.74 Å) and four longer (2.08 Å) Fe–O bond length. C is bonded in a distorted bent 120 degrees geometry to two equivalent O atoms. Both C–O bond lengths are 1.26 Å. There are two inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one C atom.
DOI: 10.17188/1680241
title: Materials Data on Ba(CO2)2 by Materials Project

description: BaC2O4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.35 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.01 Å. There are four inequivalent C3+ sites. In the first C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the second C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.28 Å) C–O bond length. In the third C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the fourth C3+ site, C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to two Ba2+ and one C3+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+ and one C3+ atom. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ba2+ and one C3+ atom.
DOI: 10.17188/1680242
title: Materials Data on K2HgS(ClO2)2 by Materials Project

description: K2HgS(O2Cl)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to four O2- and four Cl1- atoms. There are a spread of K–O bond distances ranging from 2.79–3.07 Å. There are a spread of K–Cl bond distances ranging from 3.20–3.36 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to six O2- and one Cl1- atom. There are a spread of K–O bond distances ranging from 2.74–3.05 Å. The K–Cl bond length is 3.26 Å. Hg2+ is bonded to five Cl1- atoms to form a mixture of distorted edge and corner-sharing HgCl5 square pyramids. There are a spread of Hg–Cl bond distances ranging from 2.47–3.39 Å. S6+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ atoms. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent K1+ and three equivalent Hg2+ atoms to form a mixture of distorted edge and corner-sharing ClK2Hg3 square pyramids. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three K1+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1680243
title: Materials Data on K2NaVOF5 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: 10.17188/1680244
title: Materials Data on Ta3(Bi2O7)2 by Materials Project

description: Ta3(Bi2O7)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ta+4.67+ sites. In the first Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four TaO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and an edgeedge with one BiO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Ta–O bond distances ranging from 1.93–2.07 Å. In the second Ta+4.67+ site, Ta+4.67+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with four equivalent TaO6 octahedra, corners with two equivalent BiO7 pentagonal bipyramids, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–36°. There are a spread of Ta–O bond distances ranging from 1.96–2.06 Å. There are two inequivalent Bi+3.50+ sites. In the first Bi+3.50+ site, Bi+3.50+ is bonded to seven O2- atoms to form distorted BiO7 pentagonal bipyramids that share corners with three TaO6 octahedra, edges with two TaO6 octahedra, and edges with two equivalent BiO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–44°. There are a spread of Bi–O bond distances ranging from 2.28–2.59 Å. In the second Bi+3.50+ site, Bi+3.50+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.85 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ta+4.67+ and one Bi+3.50+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.67+ and three Bi+3.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ta+4.67+ and three Bi+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ta+4.67+ and three Bi+3.50+ atoms. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Bi+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ta+4.67+ and one Bi+3.50+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ta+4.67+ and one Bi+3.50+ atom.
DOI: 10.17188/1680245
title: Materials Data on CsMg6Cu by Materials Project

description: CsMg6Cu crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Cs is bonded to ten Mg and two equivalent Cu atoms to form a mixture of corner and face-sharing CsMg10Cu2 cuboctahedra. There are a spread of Cs–Mg bond distances ranging from 3.29–3.62 Å. Both Cs–Cu bond lengths are 3.41 Å. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Cs, five Mg, and one Cu atom. There are a spread of Mg–Mg bond distances ranging from 3.02–3.29 Å. The Mg–Cu bond length is 2.61 Å. In the second Mg site, Mg is bonded in a 8-coordinate geometry to eight Mg atoms. There are two shorter (3.30 Å) and four longer (3.32 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded in a 9-coordinate geometry to two equivalent Cs, five Mg, and two equivalent Cu atoms. The Mg–Mg bond length is 3.25 Å. Both Mg–Cu bond lengths are 3.19 Å. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Cs and eight Mg atoms. Cu is bonded in a 8-coordinate geometry to two equivalent Cs and six Mg atoms.
DOI: 10.17188/1680247
title: Materials Data on LiMg by Materials Project

description: LiMg crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded to eight Li and four Mg atoms to form distorted LiLi8Mg4 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with seven LiLi4Mg8 cuboctahedra, edges with eleven MgLi4Mg8 cuboctahedra, faces with ten LiLi8Mg4 cuboctahedra, and faces with ten MgLi6Mg6 cuboctahedra. There are a spread of Li–Li bond distances ranging from 3.08–3.12 Å. There are two shorter (3.08 Å) and two longer (3.09 Å) Li–Mg bond lengths. In the second Li site, Li is bonded to four Li and eight Mg atoms to form distorted LiLi4Mg8 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with seven MgLi6Mg6 cuboctahedra, edges with eleven LiLi8Mg4 cuboctahedra, faces with eight LiLi8Mg4 cuboctahedra, and faces with twelve MgLi6Mg6 cuboctahedra. Both Li–Li bond lengths are 3.12 Å. All Li–Mg bond lengths are 3.11 Å. In the third Li site, Li is bonded to six Li and six Mg atoms to form distorted LiLi6Mg6 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with six MgLi4Mg8 cuboctahedra, edges with twelve LiLi4Mg8 cuboctahedra, faces with ten LiLi8Mg4 cuboctahedra, and faces with ten MgLi6Mg6 cuboctahedra. Both Li–Li bond lengths are 3.12 Å. There are a spread of Li–Mg bond distances ranging from 3.07–3.09 Å. There are three inequivalent Mg sites. In the first Mg site, Mg is bonded to six Li and six Mg atoms to form distorted MgLi6Mg6 cuboctahedra that share corners with six equivalent MgLi6Mg6 cuboctahedra, corners with twelve LiLi8Mg4 cuboctahedra, edges with six LiLi8Mg4 cuboctahedra, edges with twelve MgLi4Mg8 cuboctahedra, faces with ten LiLi8Mg4 cuboctahedra, and faces with ten MgLi6Mg6 cuboctahedra. There are four shorter (3.10 Å) and two longer (3.12 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to eight Li and four Mg atoms to form distorted MgLi8Mg4 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with seven LiLi4Mg8 cuboctahedra, edges with eleven MgLi4Mg8 cuboctahedra, faces with eight MgLi6Mg6 cuboctahedra, and faces with twelve LiLi8Mg4 cuboctahedra. All Mg–Mg bond lengths are 3.12 Å. In the third Mg site, Mg is bonded to four Li and eight Mg atoms to form distorted MgLi4Mg8 cuboctahedra that share corners with six equivalent LiLi6Mg6 cuboctahedra, corners with twelve MgLi4Mg8 cuboctahedra, edges with seven MgLi6Mg6 cuboctahedra, edges with eleven LiLi8Mg4 cuboctahedra, faces with ten LiLi8Mg4 cuboctahedra, and faces with ten MgLi6Mg6 cuboctahedra. Both Mg–Mg bond lengths are 3.12 Å.
DOI: 10.17188/1680249
title: Materials Data on CsVSO6 by Materials Project

description: CsVSO6 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Cs–O bond distances ranging from 3.21–3.64 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with two equivalent SO4 tetrahedra and corners with two equivalent VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.62–1.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent VO5 trigonal bipyramids. There are a spread of S–O bond distances ranging from 1.45–1.54 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to three equivalent Cs1+ and one S6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+ and two equivalent V5+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to two equivalent Cs1+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one V5+, and one S6+ atom.
DOI: 10.17188/1680250
title: Materials Data on Y2CoGe6 by Materials Project

description: Y2CoGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.99–3.23 Å. In the second Y site, Y is bonded in a 4-coordinate geometry to four equivalent Co and ten Ge atoms. All Y–Co bond lengths are 3.13 Å. There are a spread of Y–Ge bond distances ranging from 3.03–3.33 Å. Co is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Co–Ge bond distances ranging from 2.29–2.35 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Co, and five Ge atoms. There are one shorter (2.51 Å) and four longer (2.86 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. All Ge–Ge bond lengths are 2.86 Å. In the third Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Y, two equivalent Co, and five Ge atoms. The Ge–Ge bond length is 2.53 Å. In the fourth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Y and five Ge atoms. In the fifth Ge site, Ge is bonded in a 1-coordinate geometry to six Y, one Co, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.57 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to six Y and two equivalent Ge atoms.
DOI: 10.17188/1680252
title: Materials Data on CoH9C3N7O2 by Materials Project

description: CoCH(N3O)2(CH3)2NH2 crystallizes in the monoclinic P2_1/c space group. The structure is one-dimensional and consists of four dimethylazanium molecules and two CoCH(N3O)2 ribbons oriented in the (1, 0, 0) direction. In each CoCH(N3O)2 ribbon, Co4+ is bonded to four N3- and two O2- atoms to form edge-sharing CoN4O2 octahedra. There are a spread of Co–N bond distances ranging from 2.13–2.16 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Co–O bond lengths. C4+ 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 (1.26 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two equivalent Co4+ and one N3- atom. The N–N bond length is 1.21 Å. In the second N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.17 Å. In the third N3- site, N3- is bonded in a single-bond geometry to one N3- atom. In the fourth N3- site, N3- is bonded in a 3-coordinate geometry to two equivalent Co4+ and one N3- atom. The N–N bond length is 1.20 Å. In the fifth N3- site, N3- is bonded in a linear geometry to two N3- atoms. The N–N bond length is 1.17 Å. In the sixth N3- site, N3- is bonded in a single-bond geometry to one N3- atom. H1+ is bonded in a single-bond geometry to one C4+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one C4+ atom.
DOI: 10.17188/1680253
title: Materials Data on Na2V2NiH4(OF)6 by Materials Project

description: Na2V2NiH4(OF)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The Na–O bond length is 2.90 Å. There are a spread of Na–F bond distances ranging from 2.29–2.48 Å. V5+ is bonded in a 6-coordinate geometry to two O2- and four F1- atoms. There is one shorter (1.66 Å) and one longer (1.69 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.90–2.21 Å. Ni2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ni–O bond distances ranging from 2.02–2.10 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 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. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Ni2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to one V5+ and one Ni2+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one V5+, and one Ni2+ atom. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V5+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Na1+ and one V5+ atom. In the third F1- site, F1- is bonded to two equivalent Na1+ and two equivalent V5+ atoms to form distorted edge-sharing FNa2V2 tetrahedra.
DOI: 10.17188/1680254
title: Materials Data on Cr2Ni3N4 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: 10.17188/1680255
title: Materials Data on Sr2LaCoO6 by Materials Project

description: Sr2LaCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Sr is bonded to twelve O atoms to form SrO12 cuboctahedra that share corners with twelve equivalent SrO12 cuboctahedra, faces with six equivalent SrO12 cuboctahedra, faces with four equivalent LaO6 octahedra, and faces with four equivalent CoO6 octahedra. There are four shorter (2.95 Å) and eight longer (2.96 Å) Sr–O bond lengths. La is bonded to six O atoms to form LaO6 octahedra that share corners with six equivalent CoO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.28 Å) and four longer (2.31 Å) La–O bond lengths. Co is bonded to six O atoms to form CoO6 octahedra that share corners with six equivalent LaO6 octahedra and faces with eight equivalent SrO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. There is four shorter (1.86 Å) and two longer (1.90 Å) Co–O bond length. There are two inequivalent O sites. In the first O site, O is bonded in a distorted linear geometry to four equivalent Sr, one La, and one Co atom. In the second O site, O is bonded in a distorted linear geometry to four equivalent Sr, one La, and one Co atom.
DOI: 10.17188/1680256
title: Materials Data on NaSr2Li by Materials Project

description: NaLiSr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaLiSr2 ribbons oriented in the (0, 1, 0) direction. Na is bonded in a linear geometry to two equivalent Sr atoms. Both Na–Sr bond lengths are 3.78 Å. Li is bonded in a linear geometry to two equivalent Sr atoms. Both Li–Sr bond lengths are 3.61 Å. Sr is bonded in a linear geometry to one Na and one Li atom.
DOI: 10.17188/1680257
title: Materials Data on VPN2O5 by Materials Project

description: VOPO4N2 crystallizes in the monoclinic P2_1 space group. The structure is one-dimensional and consists of four ammonia molecules and one VOPO4 ribbon oriented in the (0, 1, 0) direction. In the VOPO4 ribbon, V5+ is bonded to four O2- atoms to form VO4 tetrahedra that share corners with three equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.60–1.85 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V5+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom.