cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1689691
title: Materials Data on YbZrF7 by Materials Project

description: YbZrF7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Yb3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Yb–F bond distances ranging from 2.26–2.38 Å. Zr4+ is bonded in an octahedral geometry to six F1- atoms. There are a spread of Zr–F bond distances ranging from 2.01–2.13 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted linear geometry to two equivalent Yb3+ atoms. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the fourth F1- site, F1- is bonded in a distorted linear geometry to one Yb3+ and one Zr4+ atom. In the fifth F1- site, F1- is bonded in a linear geometry to one Yb3+ and one Zr4+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a distorted linear geometry to one Yb3+ and one Zr4+ atom.
DOI: 10.17188/1689693
title: Materials Data on ZnS 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: 10.17188/1689696
title: Materials Data on MgTi5 by Materials Project

description: MgTi5 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Mg is bonded to twelve Ti atoms to form MgTi12 cuboctahedra that share corners with eighteen equivalent TiMg3Ti9 cuboctahedra, edges with six equivalent MgTi12 cuboctahedra, edges with twelve equivalent TiMg2Ti10 cuboctahedra, faces with two equivalent MgTi12 cuboctahedra, and faces with eighteen TiMg2Ti10 cuboctahedra. There are six shorter (2.91 Å) and six longer (2.95 Å) Mg–Ti bond lengths. There are two inequivalent Ti sites. In the first Ti site, Ti is bonded to two equivalent Mg and ten Ti atoms to form TiMg2Ti10 cuboctahedra that share corners with eighteen equivalent TiMg2Ti10 cuboctahedra, edges with four equivalent MgTi12 cuboctahedra, edges with fourteen TiMg2Ti10 cuboctahedra, faces with four equivalent MgTi12 cuboctahedra, and faces with sixteen TiMg2Ti10 cuboctahedra. There are a spread of Ti–Ti bond distances ranging from 2.92–2.96 Å. In the second Ti site, Ti is bonded to three equivalent Mg and nine Ti atoms to form TiMg3Ti9 cuboctahedra that share corners with nine equivalent MgTi12 cuboctahedra, corners with nine equivalent TiMg3Ti9 cuboctahedra, edges with eighteen TiMg2Ti10 cuboctahedra, faces with three equivalent MgTi12 cuboctahedra, and faces with seventeen TiMg2Ti10 cuboctahedra. All Ti–Ti bond lengths are 2.95 Å.
DOI: 10.17188/1689697
title: Materials Data on Sm2(CuSn)3 by Materials Project

description: Sm2(CuSn)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. Sm is bonded in a 6-coordinate geometry to four equivalent Sm, one Cu, and one Sn atom. There are two shorter (2.87 Å) and two longer (3.21 Å) Sm–Sm bond lengths. The Sm–Cu bond length is 2.85 Å. The Sm–Sn bond length is 3.19 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 6-coordinate geometry to one Sm, four equivalent Cu, and one Sn atom. There are two shorter (2.87 Å) and two longer (3.21 Å) Cu–Cu bond lengths. The Cu–Sn bond length is 2.66 Å. In the second Cu site, Cu is bonded to four equivalent Cu and two equivalent Sn atoms to form distorted CuCu4Sn2 octahedra that share corners with four equivalent CuCu4Sn2 octahedra, edges with four equivalent CuCu4Sn2 octahedra, and edges with eight equivalent SnSmCuSn4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.87 Å) and two longer (3.21 Å) Cu–Cu bond lengths. Both Cu–Sn bond lengths are 2.52 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to one Sm, one Cu, and four equivalent Sn atoms to form distorted SnSmCuSn4 octahedra that share corners with five equivalent SnSmCuSn4 octahedra, edges with four equivalent CuCu4Sn2 octahedra, and edges with four equivalent SnSmCuSn4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.87 Å) and two longer (3.21 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded to two equivalent Cu and four equivalent Sn atoms to form a mixture of distorted edge and corner-sharing SnCu2Sn4 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.87 Å) and two longer (3.21 Å) Sn–Sn bond lengths.
DOI: 10.17188/1689698
title: Materials Data on Li4Co3Sn(PO4)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: 10.17188/1689700
title: Materials Data on Lu2Ni17 by Materials Project

description: Lu2Ni17 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Lu sites. In the first Lu site, Lu is bonded in a 12-coordinate geometry to eighteen Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.86–3.19 Å. In the second Lu site, Lu is bonded in a 8-coordinate geometry to twenty Ni atoms. There are a spread of Lu–Ni bond distances ranging from 2.82–3.10 Å. There are four inequivalent Ni sites. In the first Ni site, Ni is bonded in a 2-coordinate geometry to one Lu and thirteen Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.37–2.72 Å. In the second Ni site, Ni is bonded to two equivalent Lu and ten Ni atoms to form NiLu2Ni10 cuboctahedra that share corners with fourteen NiLu2Ni10 cuboctahedra, edges with six equivalent NiLu3Ni9 cuboctahedra, and faces with ten NiLu2Ni10 cuboctahedra. There are four shorter (2.38 Å) and four longer (2.39 Å) Ni–Ni bond lengths. In the third Ni site, Ni is bonded in a 12-coordinate geometry to two Lu and ten Ni atoms. There are a spread of Ni–Ni bond distances ranging from 2.38–2.52 Å. In the fourth Ni site, Ni is bonded to three Lu and nine Ni atoms to form a mixture of distorted face, edge, and corner-sharing NiLu3Ni9 cuboctahedra. Both Ni–Ni bond lengths are 2.37 Å.
DOI: 10.17188/1689701
title: Materials Data on AcAg2Pb by Materials Project

description: AcAg2Pb is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ac is bonded in a distorted body-centered cubic geometry to eight equivalent Ag and six equivalent Pb atoms. All Ac–Ag bond lengths are 3.27 Å. All Ac–Pb bond lengths are 3.77 Å. Ag is bonded in a body-centered cubic geometry to four equivalent Ac and four equivalent Pb atoms. All Ag–Pb bond lengths are 3.27 Å. Pb is bonded in a distorted body-centered cubic geometry to six equivalent Ac and eight equivalent Ag atoms.
DOI: 10.17188/1689702
title: Materials Data on Ba6Ca3Cu6Hg3O19 by Materials Project

description: Ba6Ca3Cu6Hg3O19 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.68–2.95 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–2.84 Å. In the third Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.84 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.51 Å. In the second Ca2+ site, Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.50 Å) Ca–O bond lengths. There are three inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four O2- atoms. All Cu–O bond lengths are 1.94 Å. In the third Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.93 Å) and two longer (1.94 Å) Cu–O bond length. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.06 Å) and two longer (2.73 Å) Hg–O bond lengths. In the second Hg2+ site, Hg2+ is bonded in a T-shaped geometry to three O2- atoms. There are two shorter (2.05 Å) and one longer (2.66 Å) Hg–O bond lengths. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two equivalent Ca2+, and two Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two Ca2+, and two Cu+2.33+ atoms. In the third O2- site, O2- is bonded to two Ba2+, two Ca2+, and two Cu+2.33+ atoms to form a mixture of distorted corner and face-sharing OBa2Ca2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Hg2+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four Ba2+ and one Hg2+ atom. In the seventh O2- site, O2- is bonded to two equivalent Ba2+ and four Hg2+ atoms to form corner-sharing OBa2Hg4 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1689703
title: Materials Data on Li3Mn3(PO4)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: 10.17188/1689704
title: Materials Data on KCrC4O13 by Materials Project

description: (KCr(CO3)4)2O2 crystallizes in the monoclinic P2/c space group. The structure is three-dimensional and consists of two water molecules and one KCr(CO3)4 framework. In the KCr(CO3)4 framework, K is bonded in a distorted pentagonal pyramidal geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.73–3.20 Å. Cr is bonded in an octahedral geometry to six O atoms. There are a spread of Cr–O bond distances ranging from 1.97–2.23 Å. There are two inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. There are six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one K and one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Cr and one C atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one C atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one K and one C atom. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Cr and one O atom.
DOI: 10.17188/1689706
title: Materials Data on Li2Cr(PO3)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: 10.17188/1689707
title: Materials Data on LiMnPO4 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: 10.17188/1689708
title: Materials Data on SrTaNO2 by Materials Project

description: SrTaO2N crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Sr2+ is bonded to four equivalent N3- and eight O2- atoms to form distorted SrN4O8 cuboctahedra that share corners with twelve equivalent SrN4O8 cuboctahedra, faces with six equivalent SrN4O8 cuboctahedra, and faces with eight equivalent TaN2O4 octahedra. There are two shorter (2.91 Å) and two longer (2.93 Å) Sr–N bond lengths. There are a spread of Sr–O bond distances ranging from 2.64–3.12 Å. Ta5+ is bonded to two equivalent N3- and four O2- atoms to form TaN2O4 octahedra that share corners with six equivalent TaN2O4 octahedra and faces with eight equivalent SrN4O8 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There is one shorter (1.91 Å) and one longer (2.07 Å) Ta–N bond length. There are three shorter (2.02 Å) and one longer (2.28 Å) Ta–O bond lengths. N3- is bonded in a distorted linear geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four equivalent Sr2+ and two equivalent Ta5+ atoms.
DOI: 10.17188/1689710
title: Materials Data on Yb5B2(O2F3)3 by Materials Project

description: Yb5(BO3)2F9 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to two equivalent O2- and five F1- atoms. There are one shorter (2.50 Å) and one longer (2.57 Å) Yb–O bond lengths. There are a spread of Yb–F bond distances ranging from 2.19–2.39 Å. In the second Yb3+ site, Yb3+ is bonded in a 9-coordinate geometry to three O2- and six F1- atoms. There are a spread of Yb–O bond distances ranging from 2.50–2.75 Å. There are a spread of Yb–F bond distances ranging from 2.20–2.76 Å. In the third Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to four O2- and three F1- atoms. There are two shorter (2.32 Å) and two longer (2.50 Å) Yb–O bond lengths. There are one shorter (2.10 Å) and two longer (2.36 Å) Yb–F bond lengths. B3+ is bonded in a tetrahedral geometry to three O2- and one F1- atom. There is two shorter (1.42 Å) and one longer (1.43 Å) B–O bond length. The B–F bond length is 1.49 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Yb3+ and one B3+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Yb3+ and one B3+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Yb3+ and one B3+ atom. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to two Yb3+ and one B3+ atom. In the second F1- site, F1- is bonded in a distorted single-bond geometry to three Yb3+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Yb3+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Yb3+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Yb3+ atoms.
DOI: 10.17188/1689711
title: Materials Data on V2NiO6 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: 10.17188/1689712
title: Materials Data on LiMn5(CuO6)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: 10.17188/1689713
title: Materials Data on HfCdC6O17 by Materials Project

description: HfCdC6O17 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four HfCdC6O17 sheets oriented in the (0, 1, 0) direction. Hf is bonded in a 7-coordinate geometry to eight O atoms. There are a spread of Hf–O bond distances ranging from 2.07–2.94 Å. Cd is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Cd–O bond distances ranging from 2.38–2.52 Å. There are six inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. There are seventeen inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one C atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to one Cd and one C atom. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Cd and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Hf and one C atom. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to one Hf and one O atom. The O–O bond length is 1.23 Å. In the fourteenth O site, O is bonded in a single-bond geometry to one Cd atom. In the fifteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Hf and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a single-bond geometry to one O atom. In the seventeenth O site, O is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1689714
title: Materials Data on Li3Fe4(BO3)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: 10.17188/1689715
title: Materials Data on Sm2C by Materials Project

description: Sm2C is trigonal omega-like structured and crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Sm2C sheets oriented in the (0, 0, 1) direction. Sm2+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Sm–C bond lengths are 2.53 Å. C4- is bonded to six equivalent Sm2+ atoms to form edge-sharing CSm6 octahedra.
DOI: 10.17188/1689717
title: Materials Data on Li4CrNi3(PO4)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: 10.17188/1689718
title: Materials Data on Tm3Co2Si3 by Materials Project

description: Tm3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Tm3+ sites. In the first Tm3+ site, Tm3+ is bonded to five Si4- atoms to form TmSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent TmSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are four shorter (2.84 Å) and one longer (3.14 Å) Tm–Si bond lengths. In the second Tm3+ site, Tm3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Tm–Si bond distances ranging from 2.89–3.24 Å. Co+1.50+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent TmSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent TmSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.32–2.57 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Tm3+ and two equivalent Co+1.50+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Tm3+, three equivalent Co+1.50+, and one Si4- atom. The Si–Si bond length is 2.65 Å.
DOI: 10.17188/1689719
title: Materials Data on PuCNO5 by Materials Project

description: (PuO2)2N2(CO3)2 crystallizes in the orthorhombic Cmcm space group. The structure is zero-dimensional and consists of four ammonia molecules, four carbonic acid molecules, and four plutonium;dihydrate molecules.
DOI: 10.17188/1689720
title: Materials Data on AlV2O4 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: 10.17188/1689721
title: Materials Data on LiCrIr2 by Materials Project

description: LiCrIr2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiCrIr2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Ir atoms. Both Li–Ir bond lengths are 2.65 Å. Cr is bonded in a linear geometry to two equivalent Ir atoms. Both Cr–Ir bond lengths are 2.07 Å. Ir is bonded in a linear geometry to one Li and one Cr atom.
DOI: 10.17188/1689724
title: Materials Data on Na3VO4 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