cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1697411
title: Materials Data on ScRhO3 by Materials Project

description: ScRhO3 is Ilmenite-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sc–O bond distances ranging from 2.08–2.27 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form distorted ScO6 pentagonal pyramids that share corners with five RhO6 octahedra, corners with two equivalent ScO6 pentagonal pyramids, edges with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 58–84°. There are a spread of Sc–O bond distances ranging from 2.07–2.29 Å. There are four inequivalent Rh3+ sites. In the first Rh3+ site, Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra, corners with two equivalent ScO6 pentagonal pyramids, and edges with two equivalent ScO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (2.06 Å) and four longer (2.08 Å) Rh–O bond lengths. In the second Rh3+ site, Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra, corners with two equivalent ScO6 pentagonal pyramids, and faces with two equivalent ScO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 48–50°. There are four shorter (2.08 Å) and two longer (2.12 Å) Rh–O bond lengths. In the third Rh3+ site, Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra, corners with two equivalent ScO6 pentagonal pyramids, and edges with two equivalent ScO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Rh–O bond distances ranging from 2.06–2.08 Å. In the fourth Rh3+ site, Rh3+ is bonded to six O2- atoms to form RhO6 octahedra that share corners with six RhO6 octahedra and corners with four equivalent ScO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of Rh–O bond distances ranging from 2.06–2.11 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Sc3+ and two Rh3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Rh2 trigonal pyramids. In the second O2- site, O2- is bonded to two Sc3+ and two Rh3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Rh2 trigonal pyramids. In the third O2- site, O2- is bonded to two equivalent Sc3+ and two Rh3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Rh2 trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sc3+ and two Rh3+ atoms. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Sc3+ and two Rh3+ atoms. In the sixth O2- site, O2- is bonded to two Sc3+ and two Rh3+ atoms to form a mixture of distorted edge and corner-sharing OSc2Rh2 trigonal pyramids.
DOI: 10.17188/1697412
title: Materials Data on LaMgFeCuO6 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: 10.17188/1697414
title: Materials Data on N2 by Materials Project

description: N2 is Cyanogen Chloride-derived structured and crystallizes in the orthorhombic Pmna space group. The structure is zero-dimensional and consists of four ammonia molecules and four triazane molecules.
DOI: 10.17188/1697415
title: Materials Data on Mg3Si4 by Materials Project

description: Mg3Si4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.74–3.15 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–3.08 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.69–3.13 Å. In the fourth Mg site, Mg is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Mg–Si bond distances ranging from 2.72–3.03 Å. In the fifth Mg site, Mg is bonded in a 8-coordinate geometry to eight Si atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.12 Å. In the sixth Mg site, Mg is bonded in a 4-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.70–3.16 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 1-coordinate geometry to four Mg and three Si atoms. There are a spread of Si–Si bond distances ranging from 2.35–2.38 Å. In the second Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. There are one shorter (2.35 Å) and one longer (2.37 Å) Si–Si bond lengths. In the third Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. The Si–Si bond length is 2.35 Å. In the fourth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two Si atoms. There are one shorter (2.37 Å) and one longer (2.47 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 7-coordinate geometry to six Mg and one Si atom. In the sixth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.34 Å. In the seventh Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. In the eighth Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms.
DOI: 10.17188/1697416
title: Materials Data on La19Mn19O60 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: 10.17188/1697418
title: Materials Data on Li2CrO4 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: 10.17188/1697419
title: Materials Data on K2NaTaCl6 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: 10.17188/1697420
title: Materials Data on Li5V3P8O29 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: 10.17188/1697421
title: Materials Data on Li4Fe3P3O12F 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: 10.17188/1697422
title: Materials Data on CaH4(WCl)2 by Materials Project

description: CaH4(WCl)2 crystallizes in the orthorhombic Pbcn space group. The structure is two-dimensional and consists of two CaH4(WCl)2 sheets oriented in the (0, 0, 1) direction. Ca2+ is bonded in a 6-coordinate geometry to two equivalent H1- and four equivalent Cl1- atoms. Both Ca–H bond lengths are 2.22 Å. There are two shorter (2.75 Å) and two longer (2.76 Å) Ca–Cl bond lengths. W2+ is bonded in a 3-coordinate geometry to two H1- and one Cl1- atom. There is one shorter (1.73 Å) and one longer (1.75 Å) W–H bond length. The W–Cl bond length is 2.63 Å. There are two inequivalent H1- sites. In the first H1- site, H1- is bonded in a single-bond geometry to one W2+ atom. In the second H1- site, H1- is bonded in a bent 120 degrees geometry to one Ca2+ and one W2+ atom. Cl1- is bonded in a trigonal non-coplanar geometry to two equivalent Ca2+ and one W2+ atom.
DOI: 10.17188/1697423
title: Materials Data on Rb3P3H5N by Materials Project

description: Rb3P3NH5 crystallizes in the orthorhombic Pbca space group. The structure is two-dimensional and consists of two Rb3P3NH5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 1-coordinate geometry to two equivalent P+0.33- and one H+0.20+ atom. There are one shorter (3.48 Å) and one longer (3.75 Å) Rb–P bond lengths. The Rb–H bond length is 2.94 Å. In the second Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two equivalent P+0.33- and two H+0.20+ atoms. There are one shorter (3.76 Å) and one longer (3.83 Å) Rb–P bond lengths. There are one shorter (3.01 Å) and one longer (3.05 Å) Rb–H bond lengths. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to three equivalent P+0.33- and two H+0.20+ atoms. There are a spread of Rb–P bond distances ranging from 3.53–3.74 Å. There are one shorter (2.83 Å) and one longer (2.91 Å) Rb–H bond lengths. There are three inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 9-coordinate geometry to seven Rb1+ and two P+0.33- atoms. There are one shorter (2.22 Å) and one longer (2.23 Å) P–P bond lengths. In the second P+0.33- site, P+0.33- is bonded in a 1-coordinate geometry to one P+0.33- and one H+0.20+ atom. The P–H bond length is 1.46 Å. In the third P+0.33- site, P+0.33- is bonded in a 1-coordinate geometry to one P+0.33- and one H+0.20+ atom. The P–H bond length is 1.46 Å. N3- is bonded in a trigonal non-coplanar geometry to three H+0.20+ atoms. All N–H bond lengths are 1.03 Å. There are five inequivalent H+0.20+ sites. In the first H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one Rb1+ and one N3- atom. In the third H+0.20+ site, H+0.20+ is bonded in a trigonal non-coplanar geometry to two Rb1+ and one P+0.33- atom. In the fourth H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.20+ site, H+0.20+ is bonded in a trigonal non-coplanar geometry to two Rb1+ and one P+0.33- atom.
DOI: 10.17188/1697424
title: Materials Data on Tb3Ge13Rh4 by Materials Project

description: Tb3Rh4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Tb is bonded in a 8-coordinate geometry to four equivalent Rh and twelve equivalent Ge atoms. All Tb–Rh bond lengths are 3.20 Å. There are eight shorter (3.14 Å) and four longer (3.24 Å) Tb–Ge bond lengths. Rh is bonded in a 6-coordinate geometry to three equivalent Tb and six equivalent Ge atoms. All Rh–Ge bond lengths are 2.51 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to three equivalent Tb, two equivalent Rh, and two Ge atoms. There are one shorter (2.67 Å) and one longer (3.11 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1697425
title: Materials Data on FeSiO4 by Materials Project

description: FeSiO4 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two FeSiO4 sheets oriented in the (0, 0, 1) direction. Fe is bonded to four O atoms to form FeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. There is three shorter (1.85 Å) and one longer (1.86 Å) Fe–O bond length. Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four equivalent FeO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are three inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one Si atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Fe and one Si atom.
DOI: 10.17188/1697426
title: Materials Data on CuC4(NO5)2 by Materials Project

description: Cu(C2O4)2CuC4(NO4)2(NO2)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one copper; oxalic acid molecule; two hydroxylamine, n-hydroxy- molecules; and one CuC4(NO4)2 cluster. In the CuC4(NO4)2 cluster, Cu2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.89 Å) and two longer (2.02 Å) Cu–O bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a 2-coordinate geometry to two O2- atoms. There is one shorter (1.55 Å) and one longer (1.58 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a distorted bent 150 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.44 Å) C–O bond length. N1+ is bonded in a single-bond geometry to one O2- atom. The N–O bond length is 1.80 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Cu2+ and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cu2+ and one C4+ atom.
DOI: 10.17188/1697427
title: Materials Data on KH8W(NF3)2 by Materials Project

description: KWF6(NH4)2 is High-temperature superconductor-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of eight ammonium molecules and one KWF6 framework. In the KWF6 framework, K1+ is bonded to six equivalent F1- atoms to form KF6 octahedra that share corners with six equivalent WF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All K–F bond lengths are 2.56 Å. W3+ is bonded to six equivalent F1- atoms to form WF6 octahedra that share corners with six equivalent KF6 octahedra. The corner-sharing octahedral tilt angles are 0°. All W–F bond lengths are 2.10 Å. F1- is bonded in a linear geometry to one K1+ and one W3+ atom.
DOI: 10.17188/1697428
title: Materials Data on Mn12O5F19 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: 10.17188/1697429
title: Materials Data on Mo3S4 by Materials Project

description: Mo3S4 crystallizes in the triclinic P-1 space group. The structure is one-dimensional and consists of one Mo3S4 ribbon oriented in the (1, 0, 0) direction. there are three inequivalent Mo+2.67+ sites. In the first Mo+2.67+ site, Mo+2.67+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.26–2.42 Å. In the second Mo+2.67+ site, Mo+2.67+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Mo–S bond distances ranging from 2.27–2.30 Å. In the third Mo+2.67+ site, Mo+2.67+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Mo–S bond distances ranging from 2.44–2.96 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a linear geometry to two Mo+2.67+ atoms. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two equivalent Mo+2.67+ atoms. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Mo+2.67+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.67+ atoms.
DOI: 10.17188/1697430
title: Materials Data on BaSi3Pt by Materials Project

description: BaPtSi3 crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Ba2+ is bonded to twelve Si+1.33- atoms to form a mixture of corner, edge, and face-sharing BaSi12 cuboctahedra. There are a spread of Ba–Si bond distances ranging from 3.31–3.42 Å. Pt2+ is bonded in a 5-coordinate geometry to five Si+1.33- atoms. There are four shorter (2.47 Å) and one longer (2.58 Å) Pt–Si bond lengths. There are two inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a distorted single-bond geometry to four equivalent Ba2+, one Pt2+, and four equivalent Si+1.33- atoms. All Si–Si bond lengths are 2.64 Å. In the second Si+1.33- site, Si+1.33- is bonded in a distorted bent 120 degrees geometry to four equivalent Ba2+, two equivalent Pt2+, and two equivalent Si+1.33- atoms.
DOI: 10.17188/1697432
title: Materials Data on Li2MnV(P2O7)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: 10.17188/1697434
title: Materials Data on K2Re3S4O7 by Materials Project

description: K2Re3S4O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.72–3.33 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to two S2- and seven O2- atoms. There are one shorter (3.61 Å) and one longer (3.63 Å) K–S bond lengths. There are a spread of K–O bond distances ranging from 2.72–3.19 Å. There are three inequivalent Re+6.67+ sites. In the first Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.37–2.51 Å. The Re–O bond length is 1.76 Å. In the second Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.36–2.47 Å. The Re–O bond length is 1.78 Å. In the third Re+6.67+ site, Re+6.67+ is bonded in a distorted single-bond geometry to four S2- and one O2- atom. There are a spread of Re–S bond distances ranging from 2.38–2.50 Å. The Re–O bond length is 1.78 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Re+6.67+ and one O2- atom. The S–O bond length is 2.73 Å. In the second S2- site, S2- is bonded in a 9-coordinate geometry to one K1+, three Re+6.67+, and five O2- atoms. There are a spread of S–O bond distances ranging from 2.98–3.41 Å. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Re+6.67+ atoms. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one K1+ and three Re+6.67+ atoms. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Re+6.67+, and two equivalent S2- atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one O2- atom. The O–O bond length is 1.26 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one S2-, and one O2- atom. The O–O bond length is 1.28 Å. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and one O2- atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Re+6.67+ and two equivalent S2- atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+, one Re+6.67+, and one S2- atom.
DOI: 10.17188/1697435
title: Materials Data on KAlSiO4 by Materials Project

description: KAlSiO4 crystallizes in the trigonal P3 space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 3.03–3.40 Å. Al3+ is bonded in a trigonal planar geometry to three equivalent O2- atoms. All Al–O bond lengths are 1.69 Å. Si4+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.59 Å) and three longer (1.67 Å) Si–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+, one Al3+, and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three equivalent K1+ and one Si4+ atom.
DOI: 10.17188/1697436
title: Materials Data on P(WO4)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: 10.17188/1697437
title: Materials Data on Ba3MnF12 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: 10.17188/1697438
title: Materials Data on AlSiMo6 by Materials Project

description: Mo6AlSi crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. Mo is bonded in a 6-coordinate geometry to two equivalent Mo, two equivalent Al, and two equivalent Si atoms. There are one shorter (2.46 Å) and one longer (2.49 Å) Mo–Mo bond lengths. Both Mo–Al bond lengths are 2.77 Å. Both Mo–Si bond lengths are 2.76 Å. Al is bonded to twelve equivalent Mo atoms to form AlMo12 cuboctahedra that share edges with six equivalent AlMo12 cuboctahedra and faces with eight equivalent SiMo12 cuboctahedra. Si is bonded to twelve equivalent Mo atoms to form SiMo12 cuboctahedra that share edges with six equivalent SiMo12 cuboctahedra and faces with eight equivalent AlMo12 cuboctahedra.
DOI: 10.17188/1697439
title: Materials Data on K2TlAuCl6 by Materials Project

description: K2AuTlCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent AuCl6 octahedra, and faces with four equivalent TlCl6 octahedra. All K–Cl bond lengths are 3.76 Å. Au3+ is bonded to six equivalent Cl1- atoms to form AuCl6 octahedra that share corners with six equivalent TlCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–Cl bond lengths are 2.60 Å. Tl1+ is bonded to six equivalent Cl1- atoms to form TlCl6 octahedra that share corners with six equivalent AuCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Tl–Cl bond lengths are 2.72 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Au3+, and one Tl1+ atom.
DOI: 10.17188/1697440
title: Materials Data on Mg3Si4(WO7)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