cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1752448
title: Materials Data on Na2VNiF7 by Materials Project

description: Na2VNiF7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted body-centered cubic geometry to eight F1- atoms. There are four shorter (2.48 Å) and four longer (2.76 Å) Na–F bond lengths. In the second Na1+ site, Na1+ is bonded to eight F1- atoms to form distorted NaF8 hexagonal bipyramids that share corners with two equivalent NaF8 hexagonal bipyramids, corners with two equivalent VF6 octahedra, edges with two equivalent VF6 octahedra, and edges with four equivalent NiF6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Na–F bond distances ranging from 2.24–2.85 Å. V3+ is bonded to six F1- atoms to form VF6 octahedra that share corners with two equivalent NaF8 hexagonal bipyramids, corners with four equivalent NiF6 octahedra, and edges with two equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 43°. There is four shorter (1.98 Å) and two longer (1.99 Å) V–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent VF6 octahedra, and edges with four equivalent NaF8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 43–45°. There is two shorter (1.98 Å) and four longer (2.01 Å) Ni–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two equivalent Ni2+ atoms. In the second F1- site, F1- is bonded to three Na1+ and one V3+ atom to form a mixture of distorted edge and corner-sharing FNa3V tetrahedra. In the third F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+, one V3+, and one Ni2+ atom.
DOI: 10.17188/1752449
title: Materials Data on NaSiPCO7 by Materials Project

description: NaSiCPO7 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.56 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with four equivalent PO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.75–1.84 Å. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.22–1.35 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent SiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–40°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Si4+, and one C4+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Si4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Si4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Si4+ and one P5+ atom.
DOI: 10.17188/1752450
title: Materials Data on DyWO4 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: 10.17188/1752451
title: Materials Data on ZrNbN2 by Materials Project

description: ZrNbN2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Zr4+ is bonded to six equivalent N3- atoms to form ZrN6 octahedra that share corners with six equivalent NbN6 octahedra, edges with six equivalent ZrN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Zr–N bond lengths are 2.27 Å. Nb2+ is bonded to six equivalent N3- atoms to form NbN6 octahedra that share corners with six equivalent ZrN6 octahedra, edges with six equivalent ZrN6 octahedra, and edges with six equivalent NbN6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Nb–N bond lengths are 2.26 Å. N3- is bonded to three equivalent Zr4+ and three equivalent Nb2+ atoms to form a mixture of corner and edge-sharing NZr3Nb3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1752452
title: Materials Data on LuReO3 by Materials Project

description: LuReO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Lu3+ is bonded to twelve equivalent O2- atoms to form LuO12 cuboctahedra that share corners with twelve equivalent LuO12 cuboctahedra, faces with six equivalent LuO12 cuboctahedra, and faces with eight equivalent ReO6 octahedra. All Lu–O bond lengths are 2.80 Å. Re3+ is bonded to six equivalent O2- atoms to form ReO6 octahedra that share corners with six equivalent ReO6 octahedra and faces with eight equivalent LuO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Re–O bond lengths are 1.98 Å. O2- is bonded in a distorted linear geometry to four equivalent Lu3+ and two equivalent Re3+ atoms.
DOI: 10.17188/1752453
title: Materials Data on Sn3P by Materials Project

description: Sn3P is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a body-centered cubic geometry to four equivalent Sn and four equivalent P atoms. All Sn–Sn bond lengths are 3.18 Å. All Sn–P bond lengths are 3.18 Å. In the second Sn site, Sn is bonded in a body-centered cubic geometry to eight equivalent Sn atoms. P is bonded in a body-centered cubic geometry to eight equivalent Sn atoms.
DOI: 10.17188/1752454
title: Materials Data on Zr5Co19P12 by Materials Project

description: Zr5Co19P12 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are two inequivalent Zr2+ sites. In the first Zr2+ site, Zr2+ is bonded to six equivalent P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with twelve CoP4 tetrahedra, edges with nine CoP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. All Zr–P bond lengths are 2.76 Å. In the second Zr2+ site, Zr2+ is bonded to six P3- atoms to form distorted ZrP6 pentagonal pyramids that share corners with four equivalent ZrP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with two equivalent ZrP6 pentagonal pyramids, edges with eight CoP4 tetrahedra, and faces with two equivalent ZrP6 pentagonal pyramids. There are a spread of Zr–P bond distances ranging from 2.76–2.80 Å. There are five inequivalent Co+1.37+ sites. In the first Co+1.37+ site, Co+1.37+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with four ZrP6 pentagonal pyramids, corners with eight CoP4 tetrahedra, edges with three ZrP6 pentagonal pyramids, and edges with four CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.24–2.26 Å. In the second Co+1.37+ site, Co+1.37+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with eight ZrP6 pentagonal pyramids, corners with six CoP4 tetrahedra, edges with two equivalent ZrP6 pentagonal pyramids, and edges with four equivalent CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.17–2.21 Å. In the third Co+1.37+ site, Co+1.37+ is bonded in a 5-coordinate geometry to five P3- atoms. There are a spread of Co–P bond distances ranging from 2.20–2.56 Å. In the fourth Co+1.37+ site, Co+1.37+ is bonded to four P3- atoms to form CoP4 tetrahedra that share corners with two equivalent ZrP6 pentagonal pyramids, corners with twelve CoP4 tetrahedra, edges with three ZrP6 pentagonal pyramids, and edges with three CoP4 tetrahedra. There are a spread of Co–P bond distances ranging from 2.18–2.33 Å. In the fifth Co+1.37+ site, Co+1.37+ is bonded in a trigonal planar geometry to three equivalent P3- atoms. All Co–P bond lengths are 2.10 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Zr2+ and seven Co+1.37+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Zr2+ and five Co+1.37+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Zr2+ and seven Co+1.37+ atoms.
DOI: 10.17188/1752455
title: Materials Data on Rb3Sm by Materials Project

description: Rb3Sm is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Rb sites. In the first Rb site, Rb is bonded to eight Rb and four equivalent Sm atoms to form RbRb8Sm4 cuboctahedra that share corners with twelve equivalent RbRb8Sm4 cuboctahedra, edges with eight equivalent RbRb8Sm4 cuboctahedra, edges with eight equivalent SmRb12 cuboctahedra, faces with four equivalent SmRb12 cuboctahedra, and faces with ten equivalent RbRb8Sm4 cuboctahedra. There are four shorter (4.35 Å) and four longer (4.64 Å) Rb–Rb bond lengths. All Rb–Sm bond lengths are 4.64 Å. In the second Rb site, Rb is bonded in a distorted square co-planar geometry to eight equivalent Rb and four equivalent Sm atoms. All Rb–Sm bond lengths are 4.35 Å. Sm is bonded to twelve Rb atoms to form SmRb12 cuboctahedra that share corners with four equivalent SmRb12 cuboctahedra, edges with eight equivalent SmRb12 cuboctahedra, edges with sixteen equivalent RbRb8Sm4 cuboctahedra, faces with four equivalent SmRb12 cuboctahedra, and faces with eight equivalent RbRb8Sm4 cuboctahedra.
DOI: 10.17188/1752456
title: Materials Data on SrSm3(NiO4)2 by Materials Project

description: SrSm3(NiO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.38–2.72 Å. There are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.74 Å. In the second Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.29–2.72 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.31–2.75 Å. There are two inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ni–O bond distances ranging from 1.86–2.30 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles are 7°. There are a spread of Ni–O bond distances ranging from 1.94–2.16 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Sm3+ and one Ni+2.50+ atom. In the second O2- site, O2- is bonded to one Sr2+, four Sm3+, and one Ni+2.50+ atom to form distorted OSrSm4Ni octahedra that share corners with seventeen OSrSm3Ni2 octahedra, edges with four OSr2Sm3Ni octahedra, and faces with four equivalent OSrSm3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–54°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Sm3+, and one Ni+2.50+ atom to form distorted OSr2Sm3Ni octahedra that share corners with seventeen OSrSm3Ni2 octahedra, edges with six OSrSm4Ni octahedra, and faces with four equivalent OSrSm3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 0–53°. In the fourth O2- site, O2- is bonded to two equivalent Sr2+, three Sm3+, and one Ni+2.50+ atom to form distorted OSr2Sm3Ni octahedra that share corners with sixteen OSrSm3Ni2 octahedra, edges with six OSrSm4Ni octahedra, and faces with four equivalent OSrSm3Ni2 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. In the fifth O2- site, O2- is bonded to one Sr2+, three Sm3+, and two Ni+2.50+ atoms to form distorted OSrSm3Ni2 octahedra that share corners with eleven OSrSm4Ni octahedra, edges with two equivalent OSrSm3Ni2 octahedra, and faces with seven OSrSm4Ni octahedra. The corner-sharing octahedra tilt angles range from 7–54°.
DOI: 10.17188/1752457
title: Materials Data on MnCuO3 by Materials Project

description: CuOMnO2 is Ilmenite structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Mn4+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with nine equivalent CuO6 octahedra, edges with three equivalent MnO6 octahedra, and a faceface with one CuO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There is three shorter (1.94 Å) and three longer (1.98 Å) Mn–O bond length. Cu2+ is bonded to six equivalent O2- atoms to form distorted CuO6 octahedra that share corners with nine equivalent MnO6 octahedra, edges with three equivalent CuO6 octahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–60°. There are three shorter (2.00 Å) and three longer (2.16 Å) Cu–O bond lengths. O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mn4+ and two equivalent Cu2+ atoms.
DOI: 10.17188/1752458
title: Materials Data on Nd2Co2I by Materials Project

description: Nd2Co2I crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Nd is bonded in a 9-coordinate geometry to six equivalent Co and three equivalent I atoms. All Nd–Co bond lengths are 2.95 Å. All Nd–I bond lengths are 3.44 Å. Co is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent Co atoms. All Co–Co bond lengths are 2.30 Å. I is bonded in a 6-coordinate geometry to six equivalent Nd atoms.
DOI: 10.17188/1752459
title: Materials Data on Ga2Co(SO)2 by Materials Project

description: CoGa2(SO)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Co2+ is bonded to two equivalent S2- and four equivalent O2- atoms to form distorted CoS2O4 octahedra that share corners with four equivalent CoS2O4 octahedra and corners with eight equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 0°. Both Co–S bond lengths are 2.40 Å. All Co–O bond lengths are 1.89 Å. Ga3+ is bonded to four equivalent S2- atoms to form distorted GaS4 tetrahedra that share corners with four equivalent CoS2O4 octahedra, corners with four equivalent GaS4 tetrahedra, and edges with four equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. All Ga–S bond lengths are 2.58 Å. S2- is bonded in a 9-coordinate geometry to one Co2+ and four equivalent Ga3+ atoms. O2- is bonded in a linear geometry to two equivalent Co2+ atoms.
DOI: 10.17188/1752460
title: Materials Data on Li2Mn3NbO8 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: 10.17188/1752462
title: Materials Data on CrO 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: 10.17188/1752463
title: Materials Data on Tb7Co6Sn23 by Materials Project

description: Tb7Co6Sn23 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Tb sites. In the first Tb site, Tb is bonded in a 12-coordinate geometry to six equivalent Co and twelve Sn atoms. All Tb–Co bond lengths are 3.44 Å. There are six shorter (3.37 Å) and six longer (3.38 Å) Tb–Sn bond lengths. In the second Tb site, Tb is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Tb–Co bond lengths are 3.17 Å. There are a spread of Tb–Sn bond distances ranging from 3.09–3.40 Å. Co is bonded in a 9-coordinate geometry to three Tb and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.59–2.79 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to three Tb, two equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.98 Å. In the second Sn site, Sn is bonded in a 7-coordinate geometry to three equivalent Tb, three equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.95 Å. In the third Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Sn–Sn bond lengths are 2.98 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Tb, one Co, and one Sn atom. The Sn–Sn bond length is 3.18 Å. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Tb and one Sn atom. In the sixth Sn site, Sn is bonded in a 7-coordinate geometry to three Tb, two equivalent Co, and two Sn atoms.
DOI: 10.17188/1752464
title: Materials Data on Li3V4O8 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: 10.17188/1752465
title: Materials Data on Eu2AsAu by Materials Project

description: Eu2AuAs is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu2+ is bonded in a body-centered cubic geometry to four equivalent Au1- and four equivalent As3- atoms. All Eu–Au bond lengths are 3.24 Å. All Eu–As bond lengths are 3.24 Å. Au1- is bonded in a body-centered cubic geometry to eight equivalent Eu2+ atoms. As3- is bonded in a body-centered cubic geometry to eight equivalent Eu2+ atoms.
DOI: 10.17188/1752466
title: Materials Data on Ca9Mg(PO4)7 by Materials Project

description: Ca9Mg(PO4)7 crystallizes in the trigonal R3c space group. The structure is three-dimensional. there are three inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.98 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.78 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.67 Å. Mg is bonded to six O atoms to form MgO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.10 Å) Mg–O bond lengths. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the second O site, O is bonded in a single-bond geometry to one P atom. In the third O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom.
DOI: 10.17188/1752468
title: Materials Data on BaYCuS3 by Materials Project

description: BaYCuS3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.58 Å. Y3+ is bonded to six S2- atoms to form YS6 octahedra that share corners with two equivalent YS6 octahedra, edges with two equivalent YS6 octahedra, and edges with four equivalent CuS4 tetrahedra. The corner-sharing octahedral tilt angles are 38°. There are two shorter (2.73 Å) and four longer (2.78 Å) Y–S bond lengths. Cu1+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra and edges with four equivalent YS6 octahedra. There are two shorter (2.34 Å) and two longer (2.42 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three equivalent Ba2+, two equivalent Y3+, and one Cu1+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu1+ atoms.
DOI: 10.17188/1752469
title: Materials Data on Mg6ZnB by Materials Project

description: Mg6ZnB crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted single-bond geometry to two equivalent Zn and one B atom. There are one shorter (3.05 Å) and one longer (3.08 Å) Mg–Zn bond lengths. The Mg–B bond length is 2.39 Å. In the second Mg site, Mg is bonded in a distorted water-like geometry to two equivalent B atoms. Both Mg–B bond lengths are 2.75 Å. In the third Mg site, Mg is bonded in a distorted water-like geometry to two equivalent Zn atoms. Both Mg–Zn bond lengths are 2.70 Å. In the fourth Mg site, Mg is bonded in a distorted rectangular see-saw-like geometry to two equivalent Zn and two equivalent B atoms. Both Mg–Zn bond lengths are 2.76 Å. Both Mg–B bond lengths are 2.57 Å. Zn is bonded in a 8-coordinate geometry to eight Mg atoms. B is bonded in a 8-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1752470
title: Materials Data on Nb3AgTe4 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