cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1288279
title: Materials Data on CoH8SO8 by Materials Project

description: CoH8SO8 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoH8SO8 clusters. Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent SO4 tetrahedra. There are a spread of Co–O bond distances ranging from 2.08–2.15 Å. There are eight 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. In the sixth 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 seventh H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with two equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There is one shorter (1.48 Å) and three longer (1.50 Å) S–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Co2+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Co2+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one S6+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms.
DOI: 10.17188/1288280
title: Materials Data on FeP2HO7 by Materials Project

description: FeHP2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.21 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Fe3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one P5+ and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1288281
title: Materials Data on Mo4H8N2O13 by Materials Project

description: Mo4O13(NH4)2 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of four ammonium molecules and one Mo4O13 ribbon oriented in the (0, 1, 0) direction. In the Mo4O13 ribbon, there are four inequivalent Mo6+ sites. In the first 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 1.74–2.50 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 1.73–2.38 Å. In the third 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 1.73–2.37 Å. In the fourth 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 1.73–2.33 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to four 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 single-bond geometry to one Mo6+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two Mo6+ atoms. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Mo6+ atoms. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one Mo6+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Mo6+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Mo6+ atoms.
DOI: 10.17188/1288282
title: Materials Data on ErCrHO5 by Materials Project

description: Er(OH)CrO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.31–2.58 Å. In the second Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.24–2.64 Å. There are two inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.70 Å. In the second Cr6+ site, Cr6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Cr–O bond distances ranging from 1.65–1.69 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 0.98 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Cr6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Cr6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Er3+ and one Cr6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Cr6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one H1+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one Cr6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Cr6+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Er3+ and one Cr6+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Er3+ and one H1+ atom. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Er3+ and one Cr6+ atom.
DOI: 10.17188/1288283
title: Materials Data on Ba4La6Mn5In5O30 (SG:8) 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: 10.17188/1288284
title: Materials Data on CrP2H14(NO3)3 (SG:14) by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1288285
title: Materials Data on Rb2S3 by Materials Project

description: Rb2S3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S+0.67- atoms. There are a spread of Rb–S bond distances ranging from 3.37–3.53 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight S+0.67- atoms. There are a spread of Rb–S bond distances ranging from 3.28–3.86 Å. There are two inequivalent S+0.67- sites. In the first S+0.67- site, S+0.67- is bonded in a 7-coordinate geometry to six Rb1+ and one S+0.67- atom. The S–S bond length is 2.10 Å. In the second S+0.67- site, S+0.67- is bonded in a 5-coordinate geometry to three Rb1+ and two equivalent S+0.67- atoms.
DOI: 10.17188/1288286
title: Materials Data on KVH2SO7 by Materials Project

description: KVH2SO7 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.79–3.11 Å. V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.32 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 0.98 Å. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one S6+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one V5+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to one K1+, one V5+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent V5+ atoms. In the sixth O2- site, O2- is bonded in a single-bond geometry to two equivalent K1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one K1+ and one S6+ atom.
DOI: 10.17188/1288287
title: Materials Data on CoPH4ClO3 by Materials Project

description: CoPH4O3Cl crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two CoPH4O3Cl sheets oriented in the (0, 0, 1) direction. Co2+ is bonded to four O2- and two equivalent Cl1- atoms to form CoCl2O4 octahedra that share corners with two equivalent CoCl2O4 octahedra, corners with three equivalent PH2O2 tetrahedra, and an edgeedge with one CoCl2O4 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Co–O bond distances ranging from 2.09–2.16 Å. There are one shorter (2.50 Å) and one longer (2.52 Å) Co–Cl bond lengths. P5+ is bonded to two H and two O2- atoms to form distorted PH2O2 tetrahedra that share corners with three equivalent CoCl2O4 octahedra. The corner-sharing octahedra tilt angles range from 50–56°. Both P–H bond lengths are 1.41 Å. There is one shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. There are four inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (0.99 Å) and one longer (1.74 Å) H–O bond length. In the second H site, H is bonded in a single-bond geometry to one O2- and one Cl1- atom. The H–O bond length is 0.98 Å. The H–Cl bond length is 2.34 Å. In the third H site, H is bonded in a single-bond geometry to one P5+ atom. In the fourth H site, H is bonded in a single-bond geometry to one P5+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Co2+, one P5+, and one H atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Co2+ and one P5+ atom. Cl1- is bonded in a distorted T-shaped geometry to two equivalent Co2+ and one H atom.
DOI: 10.17188/1288288
title: Materials Data on Mn2PH9(C4O3)3 by Materials Project

description: Mn(CO)4Mn(CO)5P(CH3)3 is Potassium thiocyanate-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four trimethylphosphine molecules, four Mn(CO)4 clusters, and four Mn(CO)5 clusters. In each Mn(CO)4 cluster, Mn2+ is bonded in a rectangular see-saw-like geometry to four C atoms. There are a spread of Mn–C bond distances ranging from 1.83–1.85 Å. There are four inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the third C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In each Mn(CO)5 cluster, Mn2+ is bonded in a square pyramidal geometry to five C atoms. There is one shorter (1.80 Å) and four longer (1.85 Å) Mn–C bond length. There are five inequivalent C sites. In the first C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. In the second C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the third C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.16 Å. In the fifth C site, C is bonded in a linear geometry to one Mn2+ and one O2- atom. The C–O bond length is 1.17 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C atom.
DOI: 10.17188/1288289
title: Materials Data on ZnCrH15N5Cl4F by Materials Project

description: CrN5H15FZnCl4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four CrN5H15F clusters and four ZnCl4 clusters. In each CrN5H15F cluster, Cr3+ is bonded in an octahedral geometry to five N3- and one F1- atom. There are a spread of Cr–N bond distances ranging from 2.09–2.14 Å. The Cr–F bond length is 1.92 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. In the third N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Cr3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. F1- is bonded in a single-bond geometry to one Cr3+ atom. In each ZnCl4 cluster, Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.26–2.36 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Zn2+ atom.
DOI: 10.17188/1288290
title: Materials Data on CoH18C4N8(ClO)4 by Materials Project

description: CoC4N8H18(OCl)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two CoC4N8H18(OCl)4 clusters. Co2+ is bonded in an octahedral geometry to two equivalent O2- and four Cl1- atoms. Both Co–O bond lengths are 2.15 Å. There are two shorter (2.38 Å) and two longer (2.54 Å) Co–Cl bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.33 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.26 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There is two shorter (1.33 Å) and one longer (1.36 Å) C–N bond length. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N3- site, N3- is bonded in a trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the fourth N3- site, N3- is bonded in a trigonal planar geometry to one C4+ and two H1+ atoms. Both N–H bond lengths are 1.02 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.68 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Co2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4+ and one H1+ atom. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Co2+ atom.
DOI: 10.17188/1288291
title: Materials Data on V2PH10C2N2O8F by Materials Project

description: V2PO8F(CH3NH2)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional and consists of eight methylammonium molecules and one V2PO8F framework. In the V2PO8F framework, there are two inequivalent V4+ sites. In the first V4+ site, V4+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of V–O bond distances ranging from 1.63–2.08 Å. The V–F bond length is 2.49 Å. In the second V4+ site, V4+ is bonded to four O2- and one F1- atom to form distorted VO4F trigonal bipyramids that share corners with two equivalent PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.64–2.02 Å. The V–F bond length is 1.93 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO4F trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one V4+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one V4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. F1- is bonded in a distorted single-bond geometry to two V4+ atoms.