cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1725357
title: Materials Data on Rb3AlCl6 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: 10.17188/1725358
title: Materials Data on MnPPd by Materials Project

description: MnPdP crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mn is bonded in a 11-coordinate geometry to six equivalent Pd and five P atoms. There are two shorter (2.79 Å) and four longer (2.92 Å) Mn–Pd bond lengths. There are one shorter (2.59 Å) and four longer (2.66 Å) Mn–P bond lengths. Pd is bonded in a 10-coordinate geometry to six equivalent Mn and four P atoms. There are two shorter (2.39 Å) and two longer (2.48 Å) Pd–P bond lengths. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to six equivalent Mn and three equivalent Pd atoms. In the second P site, P is bonded in a 3-coordinate geometry to three equivalent Mn and six equivalent Pd atoms.
DOI: 10.17188/1725359
title: Materials Data on Li2Mn2(SiO3)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1725360
title: Materials Data on La4Ga3FeO12 by Materials Project

description: La4FeGa3O12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.01 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.40–3.02 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Fe–O bond distances ranging from 2.02–2.04 Å. There are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent GaO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ga–O bond distances ranging from 1.99–2.03 Å. In the second Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. There are a spread of Ga–O bond distances ranging from 1.99–2.01 Å. In the third Ga3+ site, Ga3+ is bonded to six O2- atoms to form corner-sharing GaO6 octahedra. The corner-sharing octahedra tilt angles range from 22–25°. All Ga–O bond lengths are 2.01 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Ga3+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Fe3+, and one Ga3+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ga3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Ga3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Ga3+ atom.
DOI: 10.17188/1725361
title: Materials Data on Mg5Ti by Materials Project

description: Mg5Ti crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to nine Mg and three equivalent Ti atoms to form MgMg9Ti3 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve MgMg9Ti3 cuboctahedra, faces with six equivalent TiMg6Ti6 cuboctahedra, and faces with fourteen MgMg9Ti3 cuboctahedra. There are six shorter (3.10 Å) and three longer (3.18 Å) Mg–Mg bond lengths. All Mg–Ti bond lengths are 3.08 Å. In the second Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg9Ti3 cuboctahedra, a faceface with one TiMg6Ti6 cuboctahedra, and faces with nineteen MgMg9Ti3 cuboctahedra. There are six shorter (3.10 Å) and three longer (3.14 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with eighteen MgMg9Ti3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, and faces with twenty MgMg9Ti3 cuboctahedra. There are six shorter (3.10 Å) and three longer (3.14 Å) Mg–Mg bond lengths. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with eighteen MgMg9Ti3 cuboctahedra, a faceface with one TiMg6Ti6 cuboctahedra, and faces with nineteen MgMg9Ti3 cuboctahedra. There are six shorter (3.10 Å) and three longer (3.18 Å) Mg–Mg bond lengths. Ti is bonded to six equivalent Mg and six equivalent Ti atoms to form TiMg6Ti6 cuboctahedra that share corners with six equivalent TiMg6Ti6 cuboctahedra, corners with twelve MgMg12 cuboctahedra, edges with six equivalent TiMg6Ti6 cuboctahedra, edges with twelve equivalent MgMg9Ti3 cuboctahedra, faces with six equivalent TiMg6Ti6 cuboctahedra, and faces with fourteen MgMg9Ti3 cuboctahedra. All Ti–Ti bond lengths are 3.10 Å.
DOI: 10.17188/1725363
title: Materials Data on MnCO3 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: 10.17188/1725364
title: Materials Data on CrGeRu2 by Materials Project

description: Ru2CrGe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cr is bonded in a body-centered cubic geometry to eight equivalent Ru atoms. All Cr–Ru bond lengths are 2.60 Å. Ru is bonded in a body-centered cubic geometry to four equivalent Cr and four equivalent Ge atoms. All Ru–Ge bond lengths are 2.60 Å. Ge is bonded in a distorted body-centered cubic geometry to eight equivalent Ru atoms.
DOI: 10.17188/1725365
title: Materials Data on Cs2InSbI6 by Materials Project

description: Cs2InSbI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent InI6 octahedra, and faces with four equivalent SbI6 octahedra. All Cs–I bond lengths are 4.45 Å. In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent SbI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 3.24 Å. Sb3+ is bonded to six equivalent I1- atoms to form SbI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–I bond lengths are 3.05 Å. I1- is bonded in a distorted linear geometry to four equivalent Cs1+, one In1+, and one Sb3+ atom.
DOI: 10.17188/1725366
title: Materials Data on Ce2W4S3O14 by Materials Project

description: Ce2W4S3O14 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ce3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.17–2.98 Å. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are a spread of W–O bond distances ranging from 2.11–2.59 Å. In the second W6+ site, W6+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.23 Å) and one longer (2.24 Å) W–O bond lengths. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.52 Å. In the second S+0.67- site, S+0.67- is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.49 Å) S–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one W6+, and one S+0.67- atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ce3+, one W6+, and one S+0.67- atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S+0.67- atom. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to two equivalent Ce3+ and one W6+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce3+ and one S+0.67- atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one S+0.67- atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce3+, one W6+, and one S+0.67- atom.
DOI: 10.17188/1725367
title: Materials Data on PrPd3S4 by Materials Project

description: PrPd3S4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Pr is bonded in a body-centered cubic geometry to eight equivalent S atoms. All Pr–S bond lengths are 2.94 Å. Pd is bonded in a square co-planar geometry to four equivalent S atoms. All Pd–S bond lengths are 2.40 Å. S is bonded to two equivalent Pr and three equivalent Pd atoms to form a mixture of edge and corner-sharing SPr2Pd3 trigonal bipyramids.
DOI: 10.17188/1725368
title: Materials Data on K2YbMoPO8 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: 10.17188/1725369
title: Materials Data on Mn8O13F3 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: 10.17188/1725370
title: Materials Data on K(Mo2O3)4 by Materials Project

description: K(Mo2O3)4 crystallizes in the monoclinic P2 space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.09–3.20 Å. There are four inequivalent Mo+2.88+ sites. In the first Mo+2.88+ site, Mo+2.88+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO5 square pyramids and corners with two equivalent MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.96–2.05 Å. In the second Mo+2.88+ site, Mo+2.88+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with six MoO5 square pyramids and corners with two equivalent MoO4 tetrahedra. There are a spread of Mo–O bond distances ranging from 1.94–2.06 Å. In the third Mo+2.88+ site, Mo+2.88+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with six MoO4 tetrahedra and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.13–2.17 Å. In the fourth Mo+2.88+ site, Mo+2.88+ is bonded to five O2- atoms to form MoO5 square pyramids that share corners with six MoO4 tetrahedra and edges with two equivalent MoO5 square pyramids. There are a spread of Mo–O bond distances ranging from 2.13–2.17 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+2.88+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mo+2.88+ atoms. In the third O2- site, O2- is bonded in a trigonal non-coplanar geometry to three Mo+2.88+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+ and three Mo+2.88+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one K1+ and three Mo+2.88+ atoms. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to three Mo+2.88+ atoms.
DOI: 10.17188/1725371
title: Materials Data on CaY(CO4)2 by Materials Project

description: CaY(CO4)2 crystallizes in the tetragonal P4_12_12 space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.60 Å. Y is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Y–O bond distances ranging from 2.26–2.61 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Y and one C atom. In the second O site, O is bonded in a 1-coordinate geometry to one Ca, one Y, and one C atom. In the third O site, O is bonded in a water-like geometry to one Ca and one Y atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca, one Y, and one C atom. In the fifth O site, O is bonded in a 1-coordinate geometry to one Y and one C atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two equivalent Ca, one Y, and one C atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two equivalent Y and one O atom. The O–O bond length is 1.36 Å. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Y, and one C atom.
DOI: 10.17188/1725372
title: Materials Data on Cd2S3(NO6)2 by Materials Project

description: Cd2(SO4)3N2 crystallizes in the cubic P2_13 space group. The structure is three-dimensional and consists of eight ammonia molecules and one Cd2(SO4)3 framework. In the Cd2(SO4)3 framework, there are two inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.30 Å) and three longer (2.32 Å) Cd–O bond lengths. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six equivalent SO4 tetrahedra. There are three shorter (2.30 Å) and three longer (2.32 Å) Cd–O bond lengths. S+3.33+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four CdO6 octahedra. The corner-sharing octahedra tilt angles range from 13–51°. There are a spread of S–O bond distances ranging from 1.47–1.50 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Cd2+ and one S+3.33+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S+3.33+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one S+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one S+3.33+ atom.
DOI: 10.17188/1725373
title: Materials Data on AlNi2As by Materials Project

description: Ni2AlAs crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Ni is bonded in a 6-coordinate geometry to two equivalent Ni, three equivalent Al, and three equivalent As atoms. There are one shorter (2.41 Å) and one longer (2.48 Å) Ni–Ni bond lengths. All Ni–Al bond lengths are 2.44 Å. All Ni–As bond lengths are 2.42 Å. Al is bonded in a 6-coordinate geometry to six equivalent Ni atoms. As is bonded in a 6-coordinate geometry to six equivalent Ni atoms.
DOI: 10.17188/1725374
title: Materials Data on TbSiNi by Materials Project

description: TbNiSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Tb3+ is bonded in a 6-coordinate geometry to six equivalent Si4- atoms. There are a spread of Tb–Si bond distances ranging from 2.96–3.15 Å. Ni1+ is bonded to four equivalent Si4- atoms to form a mixture of corner and edge-sharing NiSi4 tetrahedra. There are a spread of Ni–Si bond distances ranging from 2.45–2.56 Å. Si4- is bonded in a 10-coordinate geometry to six equivalent Tb3+ and four equivalent Ni1+ atoms.
DOI: 10.17188/1725376
title: Materials Data on MgSi2 by Materials Project

description: MgSi2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.79–3.07 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.88–3.08 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.39–2.42 Å. In the second Si site, Si is bonded to four Mg and three equivalent Si atoms to form distorted edge-sharing SiMg4Si3 pentagonal bipyramids. There are a spread of Si–Si bond distances ranging from 2.38–2.50 Å. In the third Si site, Si is bonded in a 6-coordinate geometry to two equivalent Mg and four Si atoms. The Si–Si bond length is 2.37 Å. In the fourth Si site, Si is bonded in a 7-coordinate geometry to four Mg and three Si atoms.
DOI: 10.17188/1725377
title: Materials Data on MoBr3 by Materials Project

description: MoBr3 crystallizes in the hexagonal P6_3/mcm space group. The structure is one-dimensional and consists of one MoBr3 ribbon oriented in the (0, 0, 1) direction. Mo3+ is bonded to six equivalent Br1- atoms to form face-sharing MoBr6 octahedra. All Mo–Br bond lengths are 2.60 Å. Br1- is bonded in a 2-coordinate geometry to two equivalent Mo3+ atoms.
DOI: 10.17188/1725378
title: Materials Data on Zr2(SO6)3 by Materials Project

description: Zr2(SO6)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Zr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Zr–O bond distances ranging from 2.12–2.28 Å. There are two inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.47 Å) and two longer (1.50 Å) S–O bond length. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.44–1.51 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one S atom. In the fourth O site, O is bonded in a single-bond geometry to one S atom. In the fifth O site, O is bonded in a single-bond geometry to one Zr atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the seventh O site, O is bonded in a single-bond geometry to one Zr atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one S atom. In the ninth O site, O is bonded in a single-bond geometry to one S atom.
DOI: 10.17188/1725379
title: Materials Data on CrH6CN3ClO3 by Materials Project

description: CrO3ClCN3H6 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four guanidinium molecules and four CrO3Cl clusters. In each CrO3Cl cluster, Cr6+ is bonded in a tetrahedral geometry to three O2- and one Cl1- atom. There is two shorter (1.62 Å) and one longer (1.64 Å) Cr–O bond length. The Cr–Cl bond length is 2.20 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. Cl1- is bonded in a single-bond geometry to one Cr6+ atom.
DOI: 10.17188/1725380
title: Materials Data on NaHg2Pd by Materials Project

description: NaPdHg2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaPdHg2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent Hg atoms. Both Na–Hg bond lengths are 2.99 Å. Pd is bonded in a linear geometry to two equivalent Hg atoms. Both Pd–Hg bond lengths are 2.65 Å. Hg is bonded in a linear geometry to one Na and one Pd atom.
DOI: 10.17188/1725382
title: Materials Data on Fe(NCl)2 by Materials Project

description: Fe(NCl)2 crystallizes in the orthorhombic Cmmm space group. The structure is one-dimensional and consists of two Fe(NCl)2 ribbons oriented in the (0, 0, 1) direction. Fe2+ is bonded to two equivalent N and four equivalent Cl1- atoms to form edge-sharing FeN2Cl4 octahedra. Both Fe–N bond lengths are 1.70 Å. All Fe–Cl bond lengths are 2.31 Å. N is bonded in a single-bond geometry to one Fe2+ atom. Cl1- is bonded in an L-shaped geometry to two equivalent Fe2+ atoms.
DOI: 10.17188/1725383
title: Materials Data on Li3Co2(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1725384
title: Materials Data on Mn2Si5N8 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: 10.17188/1725385
title: Materials Data on Nd(P3Os)4 by Materials Project

description: Nd(OsP3)4 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of two neodimio molecules and one OsP3 framework. In the OsP3 framework, Os+1.75- is bonded to six equivalent P+0.33+ atoms to form distorted corner-sharing OsP6 octahedra. The corner-sharing octahedral tilt angles are 62°. All Os–P bond lengths are 2.38 Å. P+0.33+ is bonded in a bent 120 degrees geometry to two equivalent Os+1.75- atoms.
DOI: 10.17188/1725386
title: Materials Data on LiVF4 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