cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1682846
title: Materials Data on AlB7Pd15 by Materials Project

description: AlPd15B7 crystallizes in the cubic Ia-3d space group. The structure is three-dimensional. there are three inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted linear geometry to two equivalent B atoms. Both Pd–B bond lengths are 2.10 Å. In the second Pd site, Pd is bonded in a 4-coordinate geometry to one Al and three B atoms. The Pd–Al bond length is 2.79 Å. There are two shorter (2.18 Å) and one longer (2.31 Å) Pd–B bond lengths. In the third Pd site, Pd is bonded in a 4-coordinate geometry to one Al and three B atoms. The Pd–Al bond length is 2.76 Å. There are a spread of Pd–B bond distances ranging from 2.16–2.28 Å. Al is bonded to twelve Pd atoms to form AlPd12 cuboctahedra that share edges with six equivalent BPd6 octahedra. There are three inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six equivalent Pd atoms. In the second B site, B is bonded in a 6-coordinate geometry to six Pd atoms. In the third B site, B is bonded to six Pd atoms to form BPd6 octahedra that share corners with two equivalent BPd6 octahedra and edges with two equivalent AlPd12 cuboctahedra. The corner-sharing octahedral tilt angles are 16°.
DOI: 10.17188/1682847
title: Materials Data on Tc2Te5 by Materials Project

description: Tc2Te5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Tc2Te5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Tc5+ sites. In the first Tc5+ site, Tc5+ is bonded to five Te2- atoms to form edge-sharing TcTe5 square pyramids. There are a spread of Tc–Te bond distances ranging from 2.70–2.77 Å. In the second Tc5+ site, Tc5+ is bonded to five Te2- atoms to form edge-sharing TcTe5 square pyramids. There are a spread of Tc–Te bond distances ranging from 2.69–2.72 Å. In the third Tc5+ site, Tc5+ is bonded to five Te2- atoms to form edge-sharing TcTe5 square pyramids. There are a spread of Tc–Te bond distances ranging from 2.68–2.75 Å. There are eight inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Tc5+ atoms. In the second Te2- site, Te2- is bonded in a square co-planar geometry to four Te2- atoms. There are two shorter (3.02 Å) and two longer (3.06 Å) Te–Te bond lengths. In the third Te2- site, Te2- is bonded in a 1-coordinate geometry to one Tc5+ and one Te2- atom. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to three Tc5+ atoms. In the fifth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Tc5+ atom. In the sixth Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tc5+ atoms. In the seventh Te2- site, Te2- is bonded in a 6-coordinate geometry to three Tc5+ atoms. In the eighth Te2- site, Te2- is bonded in a 1-coordinate geometry to one Tc5+ and one Te2- atom.
DOI: 10.17188/1682848
title: Materials Data on PrV2IO9 by Materials Project

description: PrV2O9I crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Pr3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.42–2.72 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.69–1.96 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.05 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Pr3+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Pr3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one V5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Pr3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Pr3+ and one V5+ atom. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1682849
title: Materials Data on Y2V3(SiO4)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: 10.17188/1682850
title: Materials Data on CdGeN2 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: 10.17188/1682851
title: Materials Data on Na3NiBAsO7 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: 10.17188/1682852
title: Materials Data on I2N3 by Materials Project

description: N2I2(N) crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of eight ammonia molecules and four diiodoamine molecules.
DOI: 10.17188/1682853
title: Materials Data on K2InGaI6 by Materials Project

description: K2InGaI6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent I1- atoms to form KI12 cuboctahedra that share corners with twelve equivalent KI12 cuboctahedra, faces with six equivalent KI12 cuboctahedra, faces with four equivalent InI6 octahedra, and faces with four equivalent GaI6 octahedra. All K–I bond lengths are 4.28 Å. In1+ is bonded to six equivalent I1- atoms to form InI6 octahedra that share corners with six equivalent GaI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–I bond lengths are 2.97 Å. Ga3+ is bonded to six equivalent I1- atoms to form GaI6 octahedra that share corners with six equivalent InI6 octahedra and faces with eight equivalent KI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ga–I bond lengths are 3.08 Å. I1- is bonded in a linear geometry to four equivalent K1+, one In1+, and one Ga3+ atom.
DOI: 10.17188/1682854
title: Materials Data on Ho5IrBr9 by Materials Project

description: Ho5IrBr9 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are five inequivalent Ho sites. In the first Ho site, Ho is bonded to three equivalent Ir and three Br atoms to form a mixture of edge and corner-sharing HoIr3Br3 octahedra. The corner-sharing octahedra tilt angles range from 14–15°. There are one shorter (2.83 Å) and two longer (2.84 Å) Ho–Ir bond lengths. There are one shorter (3.01 Å) and two longer (3.07 Å) Ho–Br bond lengths. In the second Ho site, Ho is bonded to one Ir and five Br atoms to form distorted HoIrBr5 octahedra that share corners with three HoIr3Br3 octahedra and edges with six HoIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–14°. The Ho–Ir bond length is 2.72 Å. There are a spread of Ho–Br bond distances ranging from 2.85–3.28 Å. In the third Ho site, Ho is bonded to one Ir and five Br atoms to form distorted HoIrBr5 octahedra that share corners with three HoIr3Br3 octahedra and edges with six HoIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. The Ho–Ir bond length is 2.74 Å. There are a spread of Ho–Br bond distances ranging from 2.85–3.28 Å. In the fourth Ho site, Ho is bonded to one Ir and five Br atoms to form HoIrBr5 octahedra that share corners with two HoIr3Br3 octahedra and edges with six HoIrBr5 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. The Ho–Ir bond length is 2.75 Å. There are a spread of Ho–Br bond distances ranging from 2.89–3.02 Å. In the fifth Ho site, Ho is bonded to six Br atoms to form a mixture of edge and corner-sharing HoBr6 octahedra. The corner-sharing octahedral tilt angles are 6°. There are a spread of Ho–Br bond distances ranging from 2.71–2.93 Å. Ir is bonded to six Ho atoms to form edge-sharing IrHo6 octahedra. There are nine inequivalent Br sites. In the first Br site, Br is bonded in a T-shaped geometry to three Ho atoms. In the second Br site, Br is bonded in a distorted T-shaped geometry to three Ho atoms. In the third Br site, Br is bonded in an L-shaped geometry to two equivalent Ho atoms. In the fourth Br site, Br is bonded in a water-like geometry to two Ho atoms. In the fifth Br site, Br is bonded in a distorted T-shaped geometry to three Ho atoms. In the sixth Br site, Br is bonded in a 3-coordinate geometry to three Ho atoms. In the seventh Br site, Br is bonded in a distorted T-shaped geometry to three Ho atoms. In the eighth Br site, Br is bonded in a distorted T-shaped geometry to three Ho atoms. In the ninth Br site, Br is bonded in an L-shaped geometry to two equivalent Ho atoms.
DOI: 10.17188/1682855
title: Materials Data on UBrO5 by Materials Project

description: UO5Br crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one UO5Br sheet oriented in the (1, 0, 0) direction. U5+ is bonded to six O2- atoms to form distorted edge-sharing UO6 octahedra. There are a spread of U–O bond distances ranging from 1.82–2.45 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to two equivalent U5+ atoms. In the second O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one U5+ and one Br5+ atom. The O–Br bond length is 1.73 Å. In the fourth O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one U5+ and one Br5+ atom. The O–Br bond length is 1.73 Å. Br5+ is bonded in a bent 120 degrees geometry to two O2- atoms.
DOI: 10.17188/1682856
title: Materials Data on NbPt3 by Materials Project

description: Pt3Nb is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Nb2+ is bonded to twelve Pt+0.67- atoms to form NbPt12 cuboctahedra that share corners with two equivalent NbPt12 cuboctahedra, corners with eight equivalent PtNb4Pt8 cuboctahedra, edges with six equivalent NbPt12 cuboctahedra, edges with twelve equivalent PtNb4Pt8 cuboctahedra, faces with six equivalent NbPt12 cuboctahedra, and faces with eight equivalent PtNb4Pt8 cuboctahedra. There are a spread of Nb–Pt bond distances ranging from 2.79–2.88 Å. There are two inequivalent Pt+0.67- sites. In the first Pt+0.67- site, Pt+0.67- is bonded to four equivalent Nb2+ and eight Pt+0.67- atoms to form distorted PtNb4Pt8 cuboctahedra that share corners with four equivalent NbPt12 cuboctahedra, corners with ten equivalent PtNb4Pt8 cuboctahedra, edges with six equivalent NbPt12 cuboctahedra, edges with six equivalent PtNb4Pt8 cuboctahedra, faces with four equivalent NbPt12 cuboctahedra, and faces with twelve equivalent PtNb4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.80–2.87 Å. In the second Pt+0.67- site, Pt+0.67- is bonded in a distorted see-saw-like geometry to four equivalent Nb2+ and eight equivalent Pt+0.67- atoms.
DOI: 10.17188/1682857
title: Materials Data on CeHoZn2 by Materials Project

description: HoCeZn2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ho is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ho–Zn bond lengths are 3.11 Å. Ce is bonded in a body-centered cubic geometry to eight equivalent Zn atoms. All Ce–Zn bond lengths are 3.11 Å. Zn is bonded in a body-centered cubic geometry to four equivalent Ho and four equivalent Ce atoms.
DOI: 10.17188/1682858
title: Materials Data on Li3Ni2SbO6 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: 10.17188/1682859
title: Materials Data on LuMg2Mn3S8 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: 10.17188/1682860
title: Materials Data on Mg16Al12In by Materials Project

description: Mg16InAl12 crystallizes in the cubic I-43m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to seven Mg and five equivalent Al atoms. There are a spread of Mg–Mg bond distances ranging from 3.05–3.18 Å. There are a spread of Mg–Al bond distances ranging from 2.89–3.17 Å. In the second Mg site, Mg is bonded in a 10-coordinate geometry to three equivalent Mg, one In, and six equivalent Al atoms. The Mg–In bond length is 3.16 Å. All Mg–Al bond lengths are 3.13 Å. In is bonded in a 4-coordinate geometry to four equivalent Mg and twelve equivalent Al atoms. All In–Al bond lengths are 3.25 Å. Al is bonded in a 11-coordinate geometry to seven Mg, one In, and three equivalent Al atoms. There are one shorter (2.74 Å) and two longer (2.79 Å) Al–Al bond lengths.
DOI: 10.17188/1682861
title: Materials Data on TiS2N by Materials Project

description: STiNS is trigonal omega-derived structured and crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three ammonia molecules and three TiS2 sheets oriented in the (0, 0, 1) direction. In each TiS2 sheet, Ti3+ is bonded to six equivalent S2- atoms to form edge-sharing TiS6 octahedra. All Ti–S bond lengths are 2.43 Å. S2- is bonded in a distorted T-shaped geometry to three equivalent Ti3+ atoms.
DOI: 10.17188/1682862
title: Materials Data on La2(CuNi)5 by Materials Project

description: La2(NiCu)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent La sites. In the first La site, La is bonded in a 6-coordinate geometry to twelve Ni and six Cu atoms. There are eight shorter (3.22 Å) and four longer (3.23 Å) La–Ni bond lengths. There are two shorter (2.92 Å) and four longer (2.95 Å) La–Cu bond lengths. In the second La site, La is bonded in a 6-coordinate geometry to eight equivalent Ni and ten Cu atoms. All La–Ni bond lengths are 3.23 Å. There are a spread of La–Cu bond distances ranging from 2.93–3.23 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent La, four equivalent Ni, and four equivalent Cu atoms to form NiLa4Cu4Ni4 cuboctahedra that share corners with four equivalent CuLa4Cu4Ni4 cuboctahedra, corners with twelve NiLa4Cu5Ni3 cuboctahedra, edges with ten NiLa4Cu5Ni3 cuboctahedra, and faces with ten NiLa4Cu4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.53 Å. All Ni–Cu bond lengths are 2.47 Å. In the second Ni site, Ni is bonded to four La, three Ni, and five Cu atoms to form NiLa4Cu5Ni3 cuboctahedra that share corners with two equivalent CuLa4Cu4Ni4 cuboctahedra, corners with fourteen NiLa4Cu4Ni4 cuboctahedra, edges with two equivalent CuLa4Cu4Ni4 cuboctahedra, edges with eight NiLa4Cu4Ni4 cuboctahedra, faces with two equivalent CuLa4Cu4Ni4 cuboctahedra, and faces with eight NiLa4Cu4Ni4 cuboctahedra. There are one shorter (2.54 Å) and one longer (2.57 Å) Ni–Ni bond lengths. There are a spread of Ni–Cu bond distances ranging from 2.46–2.56 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to three La, four equivalent Ni, and two equivalent Cu atoms. Both Cu–Cu bond lengths are 2.48 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to three La and six Ni atoms. In the third Cu site, Cu is bonded to four equivalent La, four equivalent Ni, and four equivalent Cu atoms to form CuLa4Cu4Ni4 cuboctahedra that share corners with four equivalent CuLa4Cu4Ni4 cuboctahedra, corners with twelve NiLa4Cu5Ni3 cuboctahedra, edges with two equivalent CuLa4Cu4Ni4 cuboctahedra, edges with eight equivalent NiLa4Cu5Ni3 cuboctahedra, faces with two equivalent CuLa4Cu4Ni4 cuboctahedra, and faces with eight equivalent NiLa4Cu5Ni3 cuboctahedra.
DOI: 10.17188/1682864
title: Materials Data on Er2(Ni7B2)3 by Materials Project

description: Er2(Ni7B2)3 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Er is bonded to sixteen Ni atoms to form distorted ErNi16 tetrahedra that share edges with six equivalent ErNi16 tetrahedra and faces with four equivalent NiNi12 cuboctahedra. There are four shorter (2.54 Å) and twelve longer (2.93 Å) Er–Ni bond lengths. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to twelve equivalent Ni atoms to form NiNi12 cuboctahedra that share faces with eight equivalent ErNi16 tetrahedra. All Ni–Ni bond lengths are 2.53 Å. In the second Ni site, Ni is bonded to one Er and three equivalent B atoms to form a mixture of distorted edge and corner-sharing NiErB3 tetrahedra. All Ni–B bond lengths are 2.10 Å. In the third Ni site, Ni is bonded in a distorted bent 150 degrees geometry to two equivalent Er, one Ni, and two equivalent B atoms. Both Ni–B bond lengths are 2.09 Å. B is bonded in a 8-coordinate geometry to eight Ni atoms.
DOI: 10.17188/1682865
title: Materials Data on TaBiRu by Materials Project

description: TaRuBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ta is bonded in a body-centered cubic geometry to four equivalent Ru and four equivalent Bi atoms. All Ta–Ru bond lengths are 2.79 Å. All Ta–Bi bond lengths are 2.79 Å. Ru is bonded to four equivalent Ta atoms to form distorted RuTa4 tetrahedra that share corners with four equivalent BiTa4 tetrahedra, corners with twelve equivalent RuTa4 tetrahedra, and edges with six equivalent BiTa4 tetrahedra. Bi is bonded to four equivalent Ta atoms to form distorted BiTa4 tetrahedra that share corners with four equivalent RuTa4 tetrahedra, corners with twelve equivalent BiTa4 tetrahedra, and edges with six equivalent RuTa4 tetrahedra.
DOI: 10.17188/1682866
title: Materials Data on Li5MnO5 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: 10.17188/1682867
title: Materials Data on V2FeO4 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: 10.17188/1682868
title: Materials Data on LiV3Zn2O8 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: 10.17188/1682870
title: Materials Data on CoH4(CO3)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: 10.17188/1682871
title: Materials Data on Na4Co3P4O15 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: 10.17188/1682872
title: Materials Data on Al8Cr4Si3 by Materials Project

description: Cr4Al8Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a 1-coordinate geometry to one Cr, four Al, and three Si atoms. The Cr–Cr bond length is 2.88 Å. There are a spread of Cr–Al bond distances ranging from 2.21–2.81 Å. There are a spread of Cr–Si bond distances ranging from 1.96–2.66 Å. In the second Cr site, Cr is bonded in a 1-coordinate geometry to two Cr, six Al, and one Si atom. The Cr–Cr bond length is 2.72 Å. There are a spread of Cr–Al bond distances ranging from 2.07–2.86 Å. The Cr–Si bond length is 2.49 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 1-coordinate geometry to one Cr, five Al, and one Si atom. There are a spread of Al–Al bond distances ranging from 2.45–2.87 Å. The Al–Si bond length is 2.45 Å. In the second Al site, Al is bonded in a 6-coordinate geometry to two equivalent Cr and four Al atoms. There are one shorter (2.14 Å) and one longer (2.28 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 2-coordinate geometry to four Cr, two equivalent Al, and one Si atom. The Al–Si bond length is 2.80 Å. In the fourth Al site, Al is bonded in a 8-coordinate geometry to three equivalent Cr, two Al, and three Si atoms. There are a spread of Al–Si bond distances ranging from 2.61–2.92 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded in a distorted linear geometry to two equivalent Cr, two equivalent Al, and two equivalent Si atoms. Both Si–Si bond lengths are 2.40 Å. In the second Si site, Si is bonded in a 8-coordinate geometry to three Cr, four Al, and one Si atom.
DOI: 10.17188/1682873
title: Materials Data on Hf2MnTc by Materials Project

description: Hf2TcMn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2TcMn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Tc and one Mn atom. The Hf–Tc bond length is 2.23 Å. The Hf–Mn bond length is 2.42 Å. Tc is bonded in a linear geometry to two equivalent Hf atoms. Mn is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1682874
title: Materials Data on CoSb(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: 10.17188/1682875
title: Materials Data on ErV2O2 by Materials Project

description: ErV2O2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Er is bonded in a linear geometry to two equivalent O atoms. Both Er–O bond lengths are 2.15 Å. V is bonded in a 1-coordinate geometry to three equivalent O atoms. There are one shorter (2.04 Å) and two longer (2.27 Å) V–O bond lengths. O is bonded in a rectangular see-saw-like geometry to one Er and three equivalent V atoms.