cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1679549
title: Materials Data on B10H13Cl by Materials Project

description: (BH)4B3H5B3H4Cl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules, four B3H4Cl clusters, and four B3H5 clusters. In each B3H4Cl cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to two H1+ and one Cl1- atom. There is one shorter (1.37 Å) and one longer (1.38 Å) B–H bond length. The B–Cl bond length is 1.77 Å. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.31 Å) B–H bond length. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. Cl1- is bonded in a single-bond geometry to one B+1.20- atom. In each B3H5 cluster, there are three inequivalent B+1.20- sites. In the first B+1.20- site, B+1.20- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is one shorter (1.19 Å) and two longer (1.34 Å) B–H bond length. In the second B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. In the third B+1.20- site, B+1.20- is bonded in a distorted water-like geometry to two H1+ atoms. There is one shorter (1.19 Å) and one longer (1.33 Å) B–H bond length. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+1.20- atom. In the fourth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms. In the fifth H1+ site, H1+ is bonded in an L-shaped geometry to two B+1.20- atoms.
DOI: 10.17188/1679550
title: Materials Data on CaSmMg2 by Materials Project

description: CaMg2Sm is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ca is bonded in a body-centered cubic geometry to eight equivalent Mg atoms. All Ca–Mg bond lengths are 3.38 Å. Mg is bonded in a body-centered cubic geometry to four equivalent Ca and four equivalent Sm atoms. All Mg–Sm bond lengths are 3.38 Å. Sm is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1679551
title: Materials Data on NaMgFe(SO4)3 by Materials Project

description: NaMgFe(SO4)3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.53 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.02–2.09 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.08 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 22–37°. There are a spread of S–O bond distances ranging from 1.45–1.50 Å. In the second S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of S–O bond distances ranging from 1.46–1.51 Å. In the third S6+ site, S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–39°. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one S6+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one S6+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Fe3+, and one S6+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mg2+, and one S6+ atom.
DOI: 10.17188/1679552
title: Materials Data on U8VSe17 by Materials Project

description: U8VSe17 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent U+3.62+ sites. In the first U+3.62+ site, U+3.62+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.88–3.04 Å. In the second U+3.62+ site, U+3.62+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.84–2.93 Å. In the third U+3.62+ site, U+3.62+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of U–Se bond distances ranging from 2.81–3.11 Å. V5+ is bonded in an octahedral geometry to six Se2- atoms. There are two shorter (2.45 Å) and four longer (2.55 Å) V–Se bond lengths. There are seven inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to four U+3.62+ atoms to form distorted SeU4 trigonal pyramids that share corners with two equivalent SeU6 octahedra, corners with six equivalent SeU3V tetrahedra, edges with two equivalent SeU3V tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 38°. In the second Se2- site, Se2- is bonded to six U+3.62+ atoms to form SeU6 octahedra that share corners with four equivalent SeU3V tetrahedra and corners with four equivalent SeU4 trigonal pyramids. In the third Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U+3.62+ atoms. In the fourth Se2- site, Se2- is bonded to three U+3.62+ and one V5+ atom to form distorted SeU3V tetrahedra that share a cornercorner with one SeU6 octahedra, corners with five equivalent SeU3V tetrahedra, corners with three equivalent SeU4 trigonal pyramids, edges with two equivalent SeU3V tetrahedra, and an edgeedge with one SeU4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. In the fifth Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four U+3.62+ atoms. In the sixth Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three U+3.62+ and one V5+ atom. In the seventh Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to four U+3.62+ atoms.
DOI: 10.17188/1679553
title: Materials Data on CrAsO4 by Materials Project

description: CrAsO4 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with four equivalent CrO6 octahedra and corners with six AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. All Cr–O bond lengths are 2.02 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two equivalent CrO6 octahedra, corners with four AsO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–O bond distances ranging from 1.99–2.04 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with six CrO6 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. There is two shorter (1.70 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with four CrO6 octahedra and an edgeedge with one CrO6 octahedra. The corner-sharing octahedra tilt angles range from 44–59°. There is two shorter (1.68 Å) and two longer (1.78 Å) As–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one As5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr3+ and one As5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Cr3+ and one As5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cr3+ and one As5+ atom.
DOI: 10.17188/1679554
title: Materials Data on Na5Er4Si4O16F by Materials Project

description: Na5Er4Si4O16F crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.83 Å. In the second Na1+ site, Na1+ is bonded in a distorted q6 geometry to eight O2- and two equivalent F1- atoms. There are four shorter (2.58 Å) and four longer (2.78 Å) Na–O bond lengths. Both Na–F bond lengths are 2.71 Å. Er3+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Er–O bond distances ranging from 2.26–2.52 Å. The Er–F bond length is 2.50 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Er3+, one Si4+, and one F1- atom. The O–F bond length is 2.73 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two equivalent Er3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four equivalent Na1+, one Er3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, two equivalent Er3+, one Si4+, and one F1- atom. The O–F bond length is 2.65 Å. F1- is bonded in a 6-coordinate geometry to two equivalent Na1+, four equivalent Er3+, and eight O2- atoms.
DOI: 10.17188/1679555
title: Materials Data on Na2VPO6 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: 10.17188/1679556
title: Materials Data on YMg3 by Materials Project

description: YMg3 is Magnesium-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent YY6Mg6 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent YY6Mg6 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.31 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to nine Mg and three equivalent Y atoms to form MgY3Mg9 cuboctahedra that share corners with eighteen equivalent MgY3Mg9 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.31 Å. All Mg–Y bond lengths are 3.41 Å. Y is bonded to six equivalent Mg and six equivalent Y atoms to form YY6Mg6 cuboctahedra that share corners with six equivalent YY6Mg6 cuboctahedra, corners with twelve equivalent MgMg12 cuboctahedra, edges with six equivalent YY6Mg6 cuboctahedra, edges with twelve equivalent MgY3Mg9 cuboctahedra, faces with six equivalent YY6Mg6 cuboctahedra, and faces with fourteen MgMg12 cuboctahedra. All Y–Y bond lengths are 3.31 Å.
DOI: 10.17188/1679557
title: Materials Data on AlSn3Se2ClO8 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: 10.17188/1679558
title: Materials Data on LaCeIn6 by Materials Project

description: CeLaIn6 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ce is bonded to twelve In atoms to form CeIn12 cuboctahedra that share corners with four equivalent CeIn12 cuboctahedra, corners with eight equivalent LaIn12 cuboctahedra, edges with sixteen equivalent InLa2Ce2In8 cuboctahedra, faces with two equivalent LaIn12 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with twelve InCe4In8 cuboctahedra. All Ce–In bond lengths are 3.35 Å. La is bonded to twelve In atoms to form LaIn12 cuboctahedra that share corners with four equivalent LaIn12 cuboctahedra, corners with eight equivalent CeIn12 cuboctahedra, edges with twenty-four InCe4In8 cuboctahedra, faces with two equivalent CeIn12 cuboctahedra, faces with four equivalent LaIn12 cuboctahedra, and faces with eight equivalent InLa2Ce2In8 cuboctahedra. There are four shorter (3.35 Å) and eight longer (3.38 Å) La–In bond lengths. There are three inequivalent In sites. In the first In site, In is bonded to four equivalent Ce and eight equivalent In atoms to form distorted InCe4In8 cuboctahedra that share corners with four equivalent InCe4In8 cuboctahedra, edges with eight equivalent LaIn12 cuboctahedra, edges with sixteen equivalent InLa2Ce2In8 cuboctahedra, faces with four equivalent CeIn12 cuboctahedra, and faces with twelve InCe4In8 cuboctahedra. All In–In bond lengths are 3.35 Å. In the second In site, In is bonded in a distorted square co-planar geometry to four equivalent La and eight equivalent In atoms. All In–In bond lengths are 3.38 Å. In the third In site, In is bonded to two equivalent Ce, two equivalent La, and eight In atoms to form distorted InLa2Ce2In8 cuboctahedra that share corners with twelve equivalent InLa2Ce2In8 cuboctahedra, edges with four equivalent CeIn12 cuboctahedra, edges with four equivalent LaIn12 cuboctahedra, edges with twelve InCe4In8 cuboctahedra, faces with two equivalent CeIn12 cuboctahedra, faces with two equivalent LaIn12 cuboctahedra, and faces with twelve InCe4In8 cuboctahedra. All In–In bond lengths are 3.35 Å.
DOI: 10.17188/1679559
title: Materials Data on LiMn2(PO4)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: 10.17188/1679560
title: Materials Data on Fe4As3O23 by Materials Project

description: (Fe4As3O16)2(O2)7 crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of seven water molecules and one Fe4As3O16 framework. In the Fe4As3O16 framework, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with three equivalent AsO4 tetrahedra and edges with three equivalent FeO6 octahedra. There is three shorter (1.93 Å) and three longer (2.00 Å) Fe–O bond length. As is bonded to four equivalent O atoms to form AsO4 tetrahedra that share corners with four equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 54°. All As–O bond lengths are 1.72 Å. There are two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal non-coplanar geometry to three equivalent Fe atoms. In the second O site, O is bonded in a bent 120 degrees geometry to one Fe and one As atom.
DOI: 10.17188/1679561
title: Materials Data on Ti4Ni(PO5)4 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: 10.17188/1679563
title: Materials Data on K3CoPCO7 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: 10.17188/1679564
title: Materials Data on Ce(GeAu)2 by Materials Project

description: CeAu2Ge2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ce is bonded in a 8-coordinate geometry to eight equivalent Au and eight equivalent Ge atoms. All Ce–Au bond lengths are 3.45 Å. All Ce–Ge bond lengths are 3.36 Å. Au is bonded to four equivalent Ce and four equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing AuCe4Ge4 tetrahedra. All Au–Ge bond lengths are 2.64 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Ce, four equivalent Au, and one Ge atom. The Ge–Ge bond length is 2.42 Å.
DOI: 10.17188/1679565
title: Materials Data on FeBP2O11 by Materials Project

description: (FeB(PO5)2)2O2 crystallizes in the hexagonal P6_122 space group. The structure is three-dimensional and consists of six water molecules and one FeB(PO5)2 framework. In the FeB(PO5)2 framework, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.72–1.99 Å. B is bonded to four O atoms to form BO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and corners with two equivalent BO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the second O site, O is bonded in a single-bond geometry to one Fe atom. In the third O site, O is bonded in a bent 120 degrees geometry to one B and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Fe and one P atom.
DOI: 10.17188/1679566
title: Materials Data on AgPd by Materials Project

description: PdAg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Pd sites. In the first Pd site, Pd is bonded to six equivalent Pd and six Ag atoms to form PdAg6Pd6 cuboctahedra that share corners with twelve PdAg6Pd6 cuboctahedra, edges with twelve PdAg6Pd6 cuboctahedra, edges with twelve AgAg6Pd6 cuboctahedra, faces with six equivalent PdAg6Pd6 cuboctahedra, and faces with twelve AgAg6Pd6 cuboctahedra. All Pd–Pd bond lengths are 2.87 Å. All Pd–Ag bond lengths are 2.86 Å. In the second Pd site, Pd is bonded to ten equivalent Pd and six Ag atoms to form PdAg6Pd10 cuboctahedra that share corners with ten AgAg6Pd6 cuboctahedra, corners with twelve PdAg6Pd6 cuboctahedra, edges with eight AgAg6Pd6 cuboctahedra, edges with sixteen PdAg6Pd6 cuboctahedra, faces with sixteen equivalent PdAg6Pd10 cuboctahedra, and faces with eighteen AgAg6Pd6 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.87–5.74 Å. All Pd–Ag bond lengths are 2.86 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded to six equivalent Pd and six equivalent Ag atoms to form AgAg6Pd6 cuboctahedra that share corners with twelve AgAg6Pd6 cuboctahedra, edges with twelve equivalent PdAg6Pd6 cuboctahedra, edges with twelve AgAg6Pd6 cuboctahedra, faces with six equivalent AgAg6Pd6 cuboctahedra, and faces with twelve equivalent PdAg6Pd6 cuboctahedra. All Ag–Ag bond lengths are 2.87 Å. In the second Ag site, Ag is bonded to six Pd and six equivalent Ag atoms to form AgAg6Pd6 cuboctahedra that share corners with five equivalent PdAg6Pd10 cuboctahedra, corners with twelve AgAg6Pd6 cuboctahedra, edges with ten PdAg6Pd6 cuboctahedra, edges with twelve AgAg6Pd6 cuboctahedra, faces with six equivalent AgAg6Pd6 cuboctahedra, and faces with fifteen PdAg6Pd6 cuboctahedra. All Ag–Pd bond lengths are 2.86 Å. All Ag–Ag bond lengths are 2.87 Å. In the third Ag site, Ag is bonded to six Pd and six equivalent Ag atoms to form AgAg6Pd6 cuboctahedra that share corners with five equivalent PdAg6Pd10 cuboctahedra, corners with twelve AgAg6Pd6 cuboctahedra, edges with ten PdAg6Pd6 cuboctahedra, edges with twelve AgAg6Pd6 cuboctahedra, faces with six equivalent AgAg6Pd6 cuboctahedra, and faces with fifteen PdAg6Pd6 cuboctahedra. All Ag–Ag bond lengths are 2.87 Å.
DOI: 10.17188/1679567
title: Materials Data on BeCrOs2 by Materials Project

description: BeCrOs2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BeCrOs2 ribbons oriented in the (1, 0, 0) direction. Be2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Be–Os bond lengths are 2.28 Å. Cr2+ is bonded in a linear geometry to two equivalent Os2- atoms. Both Cr–Os bond lengths are 2.10 Å. Os2- is bonded in a linear geometry to one Be2+ and one Cr2+ atom.
DOI: 10.17188/1679568
title: Materials Data on Li2V(OF)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