cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1710710
title: Materials Data on GaAgO2 by Materials Project

description: AgGaO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. Ag1+ is bonded to four O2- atoms to form AgO4 tetrahedra that share corners with four equivalent AgO4 tetrahedra and corners with eight equivalent GaO4 tetrahedra. There are a spread of Ag–O bond distances ranging from 2.35–2.50 Å. Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with four equivalent GaO4 tetrahedra and corners with eight equivalent AgO4 tetrahedra. There are a spread of Ga–O bond distances ranging from 1.86–1.88 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ag1+ and two equivalent Ga3+ atoms. In the second O2- site, O2- is bonded to two equivalent Ag1+ and two equivalent Ga3+ atoms to form distorted corner-sharing OGa2Ag2 trigonal pyramids.
DOI: 10.17188/1710711
title: Materials Data on CdFeC5N6O 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: 10.17188/1710712
title: Materials Data on Rb4Cu8(GeS4)3 by Materials Project

description: Rb4Cu8(GeS4)3 crystallizes in the tetragonal I-4c2 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to four S2- atoms to form distorted RbS4 trigonal pyramids that share corners with four GeS4 tetrahedra. There are two shorter (3.14 Å) and two longer (3.24 Å) Rb–S bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (3.35 Å) and two longer (3.36 Å) Rb–S bond lengths. There are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.22–2.25 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.23–2.25 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent RbS4 trigonal pyramids. There are two shorter (2.26 Å) and two longer (2.28 Å) Ge–S bond lengths. In the second Ge4+ site, Ge4+ is bonded to four equivalent S2- atoms to form GeS4 tetrahedra that share corners with four equivalent RbS4 trigonal pyramids. All Ge–S bond lengths are 2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to one Rb1+, two Cu1+, and one Ge4+ atom to form distorted corner-sharing SRbCu2Ge tetrahedra. In the second S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Rb1+, two Cu1+, and one Ge4+ atom. In the third S2- site, S2- is bonded to one Rb1+, two Cu1+, and one Ge4+ atom to form distorted corner-sharing SRbCu2Ge trigonal pyramids.
DOI: 10.17188/1710713
title: Materials Data on Sr3Y(CoO4)2 by Materials Project

description: Sr3Y(CoO4)2 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.51–2.71 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.73 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.39–2.75 Å. Y3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Y–O bond distances ranging from 2.25–2.73 Å. There are two inequivalent Co+3.50+ sites. In the first Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.92–2.31 Å. In the second Co+3.50+ site, Co+3.50+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Co–O bond distances ranging from 1.90–1.96 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Sr2+ and one Co+3.50+ atom to form distorted OSr5Co octahedra that share corners with seventeen OSr3YCo2 octahedra, edges with eight OSr4YCo octahedra, and faces with four equivalent OSr3YCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–58°. In the second O2- site, O2- is bonded to four Sr2+, one Y3+, and one Co+3.50+ atom to form distorted OSr4YCo octahedra that share corners with seventeen OSr3YCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3YCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–52°. In the third O2- site, O2- is bonded to three Sr2+, two equivalent Y3+, and one Co+3.50+ atom to form distorted OSr3Y2Co octahedra that share corners with seventeen OSr3YCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3YCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fourth O2- site, O2- is bonded to three Sr2+, two equivalent Y3+, and one Co+3.50+ atom to form distorted OSr3Y2Co octahedra that share corners with seventeen OSr3YCo2 octahedra, edges with eight OSr5Co octahedra, and faces with four equivalent OSr3YCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the fifth O2- site, O2- is bonded to three Sr2+, one Y3+, and two Co+3.50+ atoms to form distorted OSr3YCo2 octahedra that share corners with fourteen OSr5Co octahedra, edges with two equivalent OSr3YCo2 octahedra, and faces with eight OSr5Co octahedra. The corner-sharing octahedra tilt angles range from 2–58°.
DOI: 10.17188/1710714
title: Materials Data on Na3AlF6 by Materials Project

description: Na3AlF6 is (Cubic) Perovskite-like structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent NaF6 octahedra, and faces with four equivalent AlF6 octahedra. All Na–F bond lengths are 2.84 Å. In the second Na1+ site, Na1+ is bonded to six equivalent F1- atoms to form NaF6 octahedra that share corners with six equivalent AlF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–F bond lengths are 2.19 Å. Al3+ is bonded to six equivalent F1- atoms to form AlF6 octahedra that share corners with six equivalent NaF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Al–F bond lengths are 1.82 Å. F1- is bonded in a distorted linear geometry to five Na1+ and one Al3+ atom.
DOI: 10.17188/1710715
title: Materials Data on HfAu9 by Materials Project

description: HfAu9 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Hf4+ is bonded to twelve Au+0.44- atoms to form HfAu12 cuboctahedra that share corners with six equivalent AuAu12 cuboctahedra, edges with four equivalent HfAu12 cuboctahedra, edges with eight AuAu12 cuboctahedra, faces with two equivalent HfAu12 cuboctahedra, and faces with two equivalent AuAu12 cuboctahedra. There are a spread of Hf–Au bond distances ranging from 2.93–2.96 Å. There are five inequivalent Au+0.44- sites. In the first Au+0.44- site, Au+0.44- is bonded to twelve Au+0.44- atoms to form AuAu12 cuboctahedra that share corners with six equivalent AuHf3Au cuboctahedra, edges with four equivalent HfAu12 cuboctahedra, edges with eight AuAu12 cuboctahedra, and faces with eight AuAu12 cuboctahedra. There are eight shorter (2.96 Å) and four longer (2.97 Å) Au–Au bond lengths. In the second Au+0.44- site, Au+0.44- is bonded to twelve Au+0.44- atoms to form AuAu12 cuboctahedra that share corners with three equivalent HfAu12 cuboctahedra, corners with five AuAu12 cuboctahedra, edges with two equivalent HfAu12 cuboctahedra, edges with six AuAu12 cuboctahedra, a faceface with one HfAu12 cuboctahedra, and faces with eight AuAu12 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.94–3.00 Å. In the third Au+0.44- site, Au+0.44- is bonded to three equivalent Hf4+ and one Au+0.44- atom to form distorted AuHf3Au cuboctahedra that share corners with fourteen AuAu12 cuboctahedra and edges with three equivalent AuHf3Au cuboctahedra. In the fourth Au+0.44- site, Au+0.44- is bonded in a distorted single-bond geometry to one Hf4+ and six Au+0.44- atoms. In the fifth Au+0.44- site, Au+0.44- is bonded in a distorted L-shaped geometry to two equivalent Hf4+ and three Au+0.44- atoms.
DOI: 10.17188/1710716
title: Materials Data on Ca3Co2O7 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: 10.17188/1710717
title: Materials Data on LiFe4(PO4)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: 10.17188/1710718
title: Materials Data on ZrTi(NiH3)2 by Materials Project

description: ZrTi(NiH3)2 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. Zr2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Zr–H bond distances ranging from 2.11–2.30 Å. Ti2+ is bonded in a 9-coordinate geometry to nine H1- atoms. There are a spread of Ti–H bond distances ranging from 1.99–2.25 Å. There are two inequivalent Ni1+ sites. In the first Ni1+ site, Ni1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There is two shorter (1.68 Å) and two longer (1.72 Å) Ni–H bond length. In the second Ni1+ site, Ni1+ is bonded in a rectangular see-saw-like geometry to four H1- atoms. There is two shorter (1.64 Å) and two longer (1.72 Å) Ni–H bond length. There are four inequivalent H1- sites. In the first H1- site, H1- is bonded to two equivalent Zr2+, one Ti2+, and one Ni1+ atom to form HZr2TiNi tetrahedra that share corners with eight HZr2TiNi tetrahedra, corners with seven HZr2TiNi2 trigonal bipyramids, edges with four HZr2TiNi tetrahedra, and edges with two equivalent HZr2TiNi2 trigonal bipyramids. In the second H1- site, H1- is bonded to one Zr2+, two equivalent Ti2+, and one Ni1+ atom to form distorted HZrTi2Ni tetrahedra that share corners with eight HZr2TiNi tetrahedra, corners with seven HZr2TiNi2 trigonal bipyramids, edges with four HZr2TiNi tetrahedra, and edges with two equivalent HZrTi2Ni2 trigonal bipyramids. In the third H1- site, H1- is bonded to two equivalent Zr2+, one Ti2+, and two equivalent Ni1+ atoms to form HZr2TiNi2 trigonal bipyramids that share corners with fourteen HZr2TiNi tetrahedra, corners with four equivalent HZr2TiNi2 trigonal bipyramids, edges with four equivalent HZr2TiNi tetrahedra, and edges with two equivalent HZrTi2Ni2 trigonal bipyramids. In the fourth H1- site, H1- is bonded to one Zr2+, two equivalent Ti2+, and two equivalent Ni1+ atoms to form HZrTi2Ni2 trigonal bipyramids that share corners with fourteen HZr2TiNi tetrahedra, corners with four equivalent HZrTi2Ni2 trigonal bipyramids, edges with four equivalent HZrTi2Ni tetrahedra, and edges with two equivalent HZr2TiNi2 trigonal bipyramids.
DOI: 10.17188/1710719
title: Materials Data on KNb3(TeO6)2 by Materials Project

description: KNb3(TeO6)2 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to thirteen O2- atoms. There are a spread of K–O bond distances ranging from 2.95–3.49 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–20°. There are a spread of Nb–O bond distances ranging from 1.83–2.28 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 4–20°. There are a spread of Nb–O bond distances ranging from 1.82–2.29 Å. Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There is one shorter (1.90 Å) and two longer (1.91 Å) Te–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+, one Nb5+, and one Te4+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two equivalent Nb5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent K1+ and two Nb5+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Nb5+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to one K1+ and two equivalent Nb5+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent Nb5+ atoms.
DOI: 10.17188/1710720
title: Materials Data on KMgP2H5O9 by Materials Project

description: KMgP2H5O9 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.07 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.16 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 MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.52–1.66 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.39 Å) H–O bond length. 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.73 Å) H–O bond length. In the fourth 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 fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Mg2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, one P5+, and one H1+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one K1+, one Mg2+, and two H1+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Mg2+, and one P5+ atom.
DOI: 10.17188/1710721
title: Materials Data on K(WO3)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: 10.17188/1710725
title: Materials Data on Cr3(TeSe)2 by Materials Project

description: Cr3(TeSe)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form CrTe4Se2 octahedra that share corners with twelve equivalent CrTe3Se3 octahedra, edges with two equivalent CrTe4Se2 octahedra, and faces with two equivalent CrTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. All Cr–Te bond lengths are 2.79 Å. Both Cr–Se bond lengths are 2.59 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form CrTe3Se3 octahedra that share corners with six equivalent CrTe4Se2 octahedra, edges with six equivalent CrTe3Se3 octahedra, and a faceface with one CrTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are one shorter (2.82 Å) and two longer (2.84 Å) Cr–Te bond lengths. All Cr–Se bond lengths are 2.54 Å. Te2- is bonded in a 5-coordinate geometry to five Cr+2.67+ atoms. Se2- is bonded to four Cr+2.67+ atoms to form a mixture of corner and edge-sharing SeCr4 trigonal pyramids.
DOI: 10.17188/1710726
title: Materials Data on Li17(CoO4)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: 10.17188/1710727
title: Materials Data on SrBiAu2 by Materials Project

description: SrAu2Bi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two SrAu2Bi ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to two equivalent Au atoms. Both Sr–Au bond lengths are 2.89 Å. Au is bonded in a linear geometry to one Sr and one Bi atom. The Au–Bi bond length is 2.81 Å. Bi is bonded in a linear geometry to two equivalent Au atoms.
DOI: 10.17188/1710728
title: Materials Data on LiP2WO7 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: 10.17188/1710729
title: Materials Data on MnP6(WO8)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: 10.17188/1710731
title: Materials Data on Be2Co(NF7)2 by Materials Project

description: Be2Co(NF7)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two Be2Co(NF7)2 clusters. Be2+ is bonded to four F1- atoms to form BeF4 tetrahedra that share an edgeedge with one CoF6 octahedra. There are a spread of Be–F bond distances ranging from 1.43–1.71 Å. Co2+ is bonded to six F1- atoms to form CoF6 octahedra that share edges with two equivalent BeF4 tetrahedra. There is two shorter (1.78 Å) and four longer (1.95 Å) Co–F bond length. N4+ is bonded in a trigonal non-coplanar geometry to three F1- atoms. There are a spread of N–F bond distances ranging from 1.35–1.65 Å. There are seven inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Be2+ and one N4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Be2+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one N4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Co2+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one N4+ atom. In the sixth F1- site, F1- is bonded in an L-shaped geometry to one Be2+ and one Co2+ atom. In the seventh F1- site, F1- is bonded in an L-shaped geometry to one Be2+ and one Co2+ atom.
DOI: 10.17188/1710732
title: Materials Data on Sr3Ta5O15 by Materials Project

description: Sr3Ta5O15 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Sr–O bond distances ranging from 2.76–2.91 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form SrO12 cuboctahedra that share faces with two equivalent SrO12 cuboctahedra and faces with eight equivalent TaO6 octahedra. There are eight shorter (2.75 Å) and four longer (2.80 Å) Sr–O bond lengths. There are two inequivalent Ta+4.80+ sites. In the first Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 3–46°. There are a spread of Ta–O bond distances ranging from 1.98–2.03 Å. In the second Ta+4.80+ site, Ta+4.80+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°. There is two shorter (1.99 Å) and four longer (2.00 Å) Ta–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Ta+4.80+ atoms. In the second O2- site, O2- is bonded in a distorted linear geometry to two equivalent Sr2+ and two equivalent Ta+4.80+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ta+4.80+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two Ta+4.80+ atoms. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Sr2+ and two equivalent Ta+4.80+ atoms.
DOI: 10.17188/1710733
title: Materials Data on NbCr3(CuS4)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: 10.17188/1710734
title: Materials Data on NaLi2NbF6 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