cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1653173
title: Materials Data on MgAl2 by Materials Project

description: MgAl2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Al atoms to form distorted MgMg2Al10 cuboctahedra that share corners with four equivalent AlMg4Al8 cuboctahedra, corners with eight equivalent MgMg2Al10 cuboctahedra, edges with four equivalent MgMg2Al10 cuboctahedra, edges with twelve equivalent AlMg4Al8 cuboctahedra, faces with five equivalent AlMg4Al8 cuboctahedra, and faces with seven equivalent MgMg2Al10 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.09 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Mg and eight Al atoms to form AlMg4Al8 cuboctahedra that share corners with four equivalent MgMg2Al10 cuboctahedra, corners with four equivalent AlMg4Al8 cuboctahedra, edges with twelve equivalent MgMg2Al10 cuboctahedra, faces with five equivalent MgMg2Al10 cuboctahedra, and faces with eight equivalent AlMg4Al8 cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.91–2.95 Å. In the second Al site, Al is bonded in a 12-coordinate geometry to six equivalent Mg and six Al atoms. Both Al–Al bond lengths are 3.11 Å.
DOI: 10.17188/1653174
title: Materials Data on AmI3 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: 10.17188/1653177
title: Materials Data on LiNd(WO4)2 by Materials Project

description: LiNd(WO4)2 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Li1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.47 Å) and four longer (2.53 Å) Li–O bond lengths. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.44 Å) and four longer (2.49 Å) Nd–O bond lengths. There are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. In the second W6+ site, W6+ is bonded in a tetrahedral geometry to four equivalent O2- atoms. All W–O bond lengths are 1.83 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one W6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Nd3+, and one W6+ atom.
DOI: 10.17188/1653178
title: Materials Data on K2CrHgF6 by Materials Project

description: K2CrHgF6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent F1- atoms to form KF12 cuboctahedra that share corners with twelve equivalent KF12 cuboctahedra, faces with six equivalent KF12 cuboctahedra, faces with four equivalent CrF6 octahedra, and faces with four equivalent HgF6 octahedra. All K–F bond lengths are 3.16 Å. Cr2+ is bonded to six equivalent F1- atoms to form CrF6 octahedra that share corners with six equivalent HgF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cr–F bond lengths are 1.94 Å. Hg2+ is bonded to six equivalent F1- atoms to form HgF6 octahedra that share corners with six equivalent CrF6 octahedra and faces with eight equivalent KF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Hg–F bond lengths are 2.51 Å. F1- is bonded in a 2-coordinate geometry to four equivalent K1+, one Cr2+, and one Hg2+ atom.
DOI: 10.17188/1653179
title: Materials Data on Li2Fe3P4(HO4)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: 10.17188/1653180
title: Materials Data on Ca3Co2(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: 10.17188/1653181
title: Materials Data on TmFe4(CuO4)3 by Materials Project

description: TmFe4(CuO4)3 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Tm3+ is bonded to twelve equivalent O2- atoms to form TmO12 cuboctahedra that share faces with eight equivalent FeO6 octahedra. All Tm–O bond lengths are 2.59 Å. Fe3+ is bonded to six equivalent O2- atoms to form FeO6 octahedra that share corners with six equivalent FeO6 octahedra and faces with two equivalent TmO12 cuboctahedra. The corner-sharing octahedral tilt angles are 45°. All Fe–O bond lengths are 2.01 Å. Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.89 Å. O2- is bonded in a 4-coordinate geometry to one Tm3+, two equivalent Fe3+, and one Cu3+ atom.
DOI: 10.17188/1653182
title: Materials Data on Li3VF8 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: 10.17188/1653183
title: Materials Data on MnAgO4 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: 10.17188/1653185
title: Materials Data on VZn2P4N3O16 by Materials Project

description: (VZn2(PO4)4)2(N2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional and consists of twelve ammonia molecules and one VZn2(PO4)4 framework. In the VZn2(PO4)4 framework, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.86–1.93 Å. Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There is two shorter (1.95 Å) and two longer (1.96 Å) Zn–O bond length. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra and corners with three equivalent ZnO4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There is three shorter (1.54 Å) and one longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent VO6 octahedra and a cornercorner with one ZnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–40°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom.
DOI: 10.17188/1653186
title: Materials Data on NaCa9Co(PO4)7 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: 10.17188/1653187
title: Materials Data on FeH4C3O8 by Materials Project

description: FeC3H2O7H2O crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of two water molecules and one FeC3H2O7 ribbon oriented in the (0, 0, 1) direction. In the FeC3H2O7 ribbon, Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.97–2.12 Å. There are three inequivalent C+3.33+ sites. In the first C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the second C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. In the third C+3.33+ site, C+3.33+ is bonded in a bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+3.33+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C+3.33+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C+3.33+ atom. In the fourth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and one C+3.33+ atom. In the fifth O2- site, O2- is bonded in a distorted water-like geometry to one Fe2+ and one C+3.33+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C+3.33+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Fe2+ and two H1+ atoms.
DOI: 10.17188/1653188
title: Materials Data on Ce2NiSn2Pt by Materials Project

description: Ce2PtNiSn2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 1-coordinate geometry to two equivalent Pt, four equivalent Ni, and six Sn atoms. There are one shorter (3.00 Å) and one longer (3.56 Å) Ce–Pt bond lengths. There are two shorter (3.18 Å) and two longer (3.34 Å) Ce–Ni bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.15–3.33 Å. In the second Ce site, Ce is bonded in a 12-coordinate geometry to four equivalent Pt, two equivalent Ni, and six Sn atoms. There are two shorter (3.23 Å) and two longer (3.27 Å) Ce–Pt bond lengths. There are one shorter (3.05 Å) and one longer (3.50 Å) Ce–Ni bond lengths. There are a spread of Ce–Sn bond distances ranging from 3.26–3.39 Å. Pt is bonded in a 9-coordinate geometry to six Ce and four Sn atoms. There are a spread of Pt–Sn bond distances ranging from 2.74–2.96 Å. Ni is bonded in a 10-coordinate geometry to six Ce and four Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.63–2.82 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to six Ce, two equivalent Pt, and two equivalent Ni atoms. In the second Sn site, Sn is bonded in a 10-coordinate geometry to six Ce, two equivalent Pt, and two equivalent Ni atoms.
DOI: 10.17188/1653189
title: Materials Data on Al2Zn2S5 by Materials Project

description: Zn2Al2S5 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three Zn2Al2S5 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six S2- atoms to form ZnS6 octahedra that share corners with three equivalent ZnS6 octahedra, corners with three equivalent AlS4 tetrahedra, and edges with nine equivalent ZnS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.48 Å) and three longer (2.60 Å) Zn–S bond lengths. Al3+ is bonded to four S2- atoms to form AlS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent AlS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.18 Å) and three longer (2.34 Å) Al–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to six equivalent Zn2+ atoms to form SZn6 octahedra that share corners with six equivalent SAlZn3 trigonal pyramids, edges with six equivalent SZn6 octahedra, and edges with six equivalent SAlZn3 trigonal pyramids. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Al3+ atom to form distorted SAlZn3 trigonal pyramids that share corners with three equivalent SZn6 octahedra, corners with six equivalent SAlZn3 trigonal pyramids, and edges with three equivalent SZn6 octahedra. The corner-sharing octahedral tilt angles are 4°. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Al3+ atoms.
DOI: 10.17188/1653190
title: Materials Data on SrAg2(IO2)4 by Materials Project

description: SrAg2(O2I)4 crystallizes in the tetragonal I422 space group. The structure is three-dimensional. Sr2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Sr–O bond lengths are 2.64 Å. Ag3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Ag–O bond lengths are 2.38 Å. O2- is bonded to one Sr2+, one Ag3+, and two equivalent I2+ atoms to form a mixture of distorted edge and corner-sharing OSrAgI2 tetrahedra. There are one shorter (2.01 Å) and one longer (2.40 Å) O–I bond lengths. I2+ is bonded in a square co-planar geometry to four equivalent O2- atoms.
DOI: 10.17188/1653191
title: Materials Data on Rb2PuO4 by Materials Project

description: Rb2PuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.02–3.09 Å. Pu6+ is bonded to six O2- atoms to form corner-sharing PuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (1.92 Å) and four longer (2.18 Å) Pu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Rb1+ and two equivalent Pu6+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to five equivalent Rb1+ and one Pu6+ atom.
DOI: 10.17188/1653192
title: Materials Data on Cs2NdAuCl6 by Materials Project

description: Cs2NdAuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NdCl6 octahedra, and faces with four equivalent AuCl6 octahedra. All Cs–Cl bond lengths are 3.90 Å. Nd3+ is bonded to six equivalent Cl1- atoms to form NdCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Nd–Cl bond lengths are 2.74 Å. Au1+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent NdCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.78 Å. Cl1- is bonded in a 6-coordinate geometry to four equivalent Cs1+, one Nd3+, and one Au1+ atom.
DOI: 10.17188/1653193
title: Materials Data on Nd2WO6 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: 10.17188/1653194
title: Materials Data on YMg14Mo by Materials Project

description: Mg14YMo crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded to ten Mg and two equivalent Y atoms to form MgY2Mg10 cuboctahedra that share corners with four equivalent MoMg12 cuboctahedra, corners with fourteen MgY2Mg10 cuboctahedra, edges with two equivalent YMg12 cuboctahedra, edges with eight MgY2Mg10 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.10–3.30 Å. Both Mg–Y bond lengths are 3.21 Å. In the second Mg site, Mg is bonded to ten Mg and two equivalent Mo atoms to form distorted MgMg10Mo2 cuboctahedra that share corners with four equivalent YMg12 cuboctahedra, corners with fourteen MgY2Mg10 cuboctahedra, edges with two equivalent MoMg12 cuboctahedra, edges with eight MgMg10Mo2 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.03–3.24 Å. Both Mg–Mo bond lengths are 3.21 Å. In the third Mg site, Mg is bonded in a distorted single-bond geometry to six Mg, one Y, and one Mo atom. Both Mg–Mg bond lengths are 3.22 Å. The Mg–Y bond length is 3.22 Å. The Mg–Mo bond length is 2.98 Å. In the fourth Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, edges with twelve MgY2Mg10 cuboctahedra, faces with three equivalent YMg12 cuboctahedra, faces with three equivalent MoMg12 cuboctahedra, and faces with eight MgY2Mg10 cuboctahedra. Y is bonded to twelve Mg atoms to form YMg12 cuboctahedra that share corners with six equivalent YMg12 cuboctahedra, corners with twelve equivalent MgMg10Mo2 cuboctahedra, edges with six equivalent MgY2Mg10 cuboctahedra, faces with two equivalent MoMg12 cuboctahedra, and faces with twelve MgY2Mg10 cuboctahedra. Mo is bonded to twelve Mg atoms to form MoMg12 cuboctahedra that share corners with six equivalent MoMg12 cuboctahedra, corners with twelve equivalent MgY2Mg10 cuboctahedra, edges with six equivalent MgMg10Mo2 cuboctahedra, faces with two equivalent YMg12 cuboctahedra, and faces with twelve MgMg10Mo2 cuboctahedra.
DOI: 10.17188/1653195
title: Materials Data on Co3TeO8 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: 10.17188/1653196
title: Materials Data on LaCu2SeO2 by Materials Project

description: LaCu2SeO2 crystallizes in the tetragonal P4/mmm space group. The structure is one-dimensional and consists of one LaCu2SeO2 ribbon oriented in the (0, 0, 1) direction. La3+ is bonded in a linear geometry to two equivalent O2- atoms. Both La–O bond lengths are 2.07 Å. Cu+1.50+ is bonded in a linear geometry to one Se2- and one O2- atom. The Cu–Se bond length is 2.18 Å. The Cu–O bond length is 1.78 Å. Se2- is bonded in a linear geometry to two equivalent Cu+1.50+ atoms. O2- is bonded in a linear geometry to one La3+ and one Cu+1.50+ atom.
DOI: 10.17188/1653197
title: Materials Data on VZnP2PbO9 by Materials Project

description: VZnPbP2O9 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. V4+ is bonded to six O2- atoms to form distorted VO6 octahedra that share corners with five PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.65–2.36 Å. Zn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Zn–O bond distances ranging from 1.94–2.45 Å. Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.53–3.11 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 four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V4+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one V4+, one Pb2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, two equivalent Pb2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Zn2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one V4+, one Pb2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one V4+, one Zn2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Pb2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.
DOI: 10.17188/1653199
title: Materials Data on PtPb3 by Materials Project

description: PtPb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is one-dimensional and consists of two PtPb3 ribbons oriented in the (0, 0, 1) direction. Pt is bonded to six equivalent Pb atoms to form distorted face-sharing PtPb6 pentagonal pyramids. All Pt–Pb bond lengths are 2.85 Å. Pb is bonded in a distorted L-shaped geometry to two equivalent Pt atoms.
DOI: 10.17188/1653200
title: Materials Data on Ca5(PtN3)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: 10.17188/1653201
title: Materials Data on Tm3Sb4Au3 by Materials Project

description: Tm3Au3Sb4 crystallizes in the cubic I-43d space group. The structure is three-dimensional. Tm3+ is bonded in a 12-coordinate geometry to four equivalent Au1- and eight equivalent Sb+1.50- atoms. All Tm–Au bond lengths are 3.03 Å. There are four shorter (3.35 Å) and four longer (3.49 Å) Tm–Sb bond lengths. Au1- is bonded in a 8-coordinate geometry to four equivalent Tm3+ and four equivalent Sb+1.50- atoms. All Au–Sb bond lengths are 2.79 Å. Sb+1.50- is bonded in a 3-coordinate geometry to six equivalent Tm3+ and three equivalent Au1- atoms.
DOI: 10.17188/1653202
title: Materials Data on Be3Si3(AgO6)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: 10.17188/1653203
title: Materials Data on LiVP2O7 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