cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1753147
title: Materials Data on Zn7SnN6 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: 10.17188/1753148
title: Materials Data on TaAu by Materials Project

description: AuTa is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ta is bonded to eight equivalent Au atoms to form a mixture of distorted corner, edge, and face-sharing TaAu8 cuboctahedra. All Ta–Au bond lengths are 2.93 Å. Au is bonded to eight equivalent Ta atoms to form a mixture of distorted corner, edge, and face-sharing AuTa8 cuboctahedra.
DOI: 10.17188/1753149
title: Materials Data on Mo12PO46 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: 10.17188/1753150
title: Materials Data on V6O13 by Materials Project

description: V6O13 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.29 Å. In the second V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.67–2.29 Å. In the third V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the fourth V+4.33+ site, V+4.33+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.70–2.22 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–18°. There are a spread of V–O bond distances ranging from 1.78–2.03 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing VO6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of V–O bond distances ranging from 1.72–2.21 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three V+4.33+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+4.33+ atoms. In the fifth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the sixth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra. In the seventh O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two V+4.33+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three V+4.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three V+4.33+ atoms. In the thirteenth O2- site, O2- is bonded to four V+4.33+ atoms to form a mixture of distorted edge and corner-sharing OV4 tetrahedra.
DOI: 10.17188/1753152
title: Materials Data on Y4CdMo3O16 by Materials Project

description: Y4CdMo3O16 crystallizes in the cubic Pn-3 space group. The structure is three-dimensional. there are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.30–2.53 Å. In the second Y3+ site, Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.28 Å) and six longer (2.48 Å) Y–O bond lengths. Mo6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.79 Å) and two longer (1.82 Å) Mo–O bond length. Cd2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.26 Å) and six longer (2.61 Å) Cd–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Y3+ and one Mo6+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Y3+, one Mo6+, and one Cd2+ atom. In the third O2- site, O2- is bonded to three equivalent Y3+ and one Cd2+ atom to form OY3Cd tetrahedra that share corners with four equivalent OY3Cd tetrahedra and edges with three equivalent OY4 tetrahedra. In the fourth O2- site, O2- is bonded to four Y3+ atoms to form OY4 tetrahedra that share corners with four equivalent OY4 tetrahedra and edges with three equivalent OY3Cd tetrahedra.
DOI: 10.17188/1753153
title: Materials Data on CsCrNiF6 by Materials Project

description: CsNiCrF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cs1+ is bonded to six F1- atoms to form CsF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 68–70°. There are a spread of Cs–F bond distances ranging from 3.14–3.29 Å. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 41–70°. There is four shorter (1.94 Å) and two longer (1.97 Å) Cr–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 CrF6 octahedra, and corners with six equivalent CsF6 octahedra. The corner-sharing octahedra tilt angles range from 43–70°. There are two shorter (2.00 Å) and four longer (2.04 Å) Ni–F bond lengths. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Cs1+ and two equivalent Cr3+ atoms. In the second F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+ and two equivalent Ni2+ atoms. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cs1+, one Cr3+, and one Ni2+ atom.
DOI: 10.17188/1753154
title: Materials Data on FeH2(CO3)2 by Materials Project

description: FeH2(CO3)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 2.04–2.06 Å. In the second Fe2+ site, Fe2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.81–2.09 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.11 Å. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C4+ atom. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Fe2+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Fe2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Fe2+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe2+ and one C4+ atom.
DOI: 10.17188/1753155
title: Materials Data on YSnAu by Materials Project

description: YAuSn is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Y is bonded to six equivalent Au and six equivalent Sn atoms to form a mixture of edge and face-sharing YSn6Au6 cuboctahedra. All Y–Au bond lengths are 3.30 Å. All Y–Sn bond lengths are 3.30 Å. Au is bonded in a 3-coordinate geometry to six equivalent Y and three equivalent Sn atoms. All Au–Sn bond lengths are 2.73 Å. Sn is bonded in a 3-coordinate geometry to six equivalent Y and three equivalent Au atoms.
DOI: 10.17188/1753156
title: Materials Data on Na2V2O5 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: 10.17188/1753157
title: Materials Data on Na3Ni2P2(CO7)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: 10.17188/1753158
title: Materials Data on LiNiO2 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: 10.17188/1753159
title: Materials Data on Ce2(MnNi)5 by Materials Project

description: Ce2(MnNi)5 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ce sites. In the first Ce site, Ce is bonded in a 6-coordinate geometry to six Mn and twelve Ni atoms. There are four shorter (2.95 Å) and two longer (2.99 Å) Ce–Mn bond lengths. All Ce–Ni bond lengths are 3.25 Å. In the second Ce site, Ce is bonded in a 6-coordinate geometry to ten Mn and eight equivalent Ni atoms. There are six shorter (2.92 Å) and four longer (3.25 Å) Ce–Mn bond lengths. All Ce–Ni bond lengths are 3.21 Å. There are three inequivalent Mn sites. In the first Mn site, Mn is bonded in a 12-coordinate geometry to three Ce, two equivalent Mn, and four equivalent Ni atoms. Both Mn–Mn bond lengths are 2.44 Å. All Mn–Ni bond lengths are 2.50 Å. In the second Mn site, Mn is bonded in a 12-coordinate geometry to three Ce and six Ni atoms. There are two shorter (2.48 Å) and four longer (2.49 Å) Mn–Ni bond lengths. In the third Mn site, Mn is bonded to four equivalent Ce, four equivalent Mn, and four equivalent Ni atoms to form distorted MnCe4Mn4Ni4 cuboctahedra that share corners with four equivalent MnCe4Mn4Ni4 cuboctahedra, corners with twelve NiCe4Mn5Ni3 cuboctahedra, edges with two equivalent MnCe4Mn4Ni4 cuboctahedra, edges with eight equivalent NiCe4Mn5Ni3 cuboctahedra, faces with two equivalent MnCe4Mn4Ni4 cuboctahedra, and faces with eight equivalent NiCe4Mn5Ni3 cuboctahedra. All Mn–Ni bond lengths are 2.52 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded to four equivalent Ce, four equivalent Mn, and four equivalent Ni atoms to form distorted NiCe4Mn4Ni4 cuboctahedra that share corners with four equivalent MnCe4Mn4Ni4 cuboctahedra, corners with twelve NiCe4Mn5Ni3 cuboctahedra, edges with ten NiCe4Mn5Ni3 cuboctahedra, and faces with ten NiCe4Mn4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.55 Å. In the second Ni site, Ni is bonded to four Ce, five Mn, and three Ni atoms to form distorted NiCe4Mn5Ni3 cuboctahedra that share corners with two equivalent MnCe4Mn4Ni4 cuboctahedra, corners with fourteen NiCe4Mn4Ni4 cuboctahedra, edges with two equivalent MnCe4Mn4Ni4 cuboctahedra, edges with eight NiCe4Mn4Ni4 cuboctahedra, faces with two equivalent MnCe4Mn4Ni4 cuboctahedra, and faces with eight NiCe4Mn4Ni4 cuboctahedra. There are one shorter (2.55 Å) and one longer (2.58 Å) Ni–Ni bond lengths.
DOI: 10.17188/1753160
title: Materials Data on SrNd3AlCuO8 by Materials Project

description: SrNd3CuAlO8 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 2.51–2.71 Å. There are three inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.27–2.73 Å. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.26–2.73 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.46–2.73 Å. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Cu–O bond distances ranging from 1.93–2.42 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with four equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are a spread of Al–O bond distances ranging from 1.84–2.20 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five Nd3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to one Sr2+, four Nd3+, and one Al3+ atom to form distorted OSrNd4Al octahedra that share corners with five OSrNd4Al octahedra and edges with two equivalent OSr2Nd3Al octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the third O2- site, O2- is bonded to two equivalent Sr2+, three Nd3+, and one Al3+ atom to form a mixture of distorted edge and corner-sharing OSr2Nd3Al octahedra. The corner-sharing octahedra tilt angles range from 0–17°. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Sr2+, three Nd3+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to one Sr2+, three Nd3+, one Cu2+, and one Al3+ atom.
DOI: 10.17188/1753161
title: Materials Data on CaLa2CoO6 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: 10.17188/1753162
title: Materials Data on Cu6MoC20S4N5Cl9 by Materials Project

description: MoCu6S4Cl9(C)5(C3N)5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of twenty 1-azatricyclo[1.1.0.0^{2,4}]butane molecules; twenty methane molecules; and four MoCu6S4Cl9 clusters. In each MoCu6S4Cl9 cluster, Mo2+ is bonded to four S2- atoms to form MoS4 tetrahedra that share an edgeedge with one CuS2Cl2 trigonal pyramid. There are three shorter (2.26 Å) and one longer (2.28 Å) Mo–S bond lengths. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a distorted rectangular see-saw-like geometry to two S2- and two Cl1- atoms. There are one shorter (2.41 Å) and one longer (2.43 Å) Cu–S bond lengths. There are one shorter (2.11 Å) and one longer (2.21 Å) Cu–Cl bond lengths. In the second Cu1+ site, Cu1+ is bonded to two equivalent S2- and two Cl1- atoms to form distorted CuS2Cl2 trigonal pyramids that share an edgeedge with one MoS4 tetrahedra. Both Cu–S bond lengths are 2.41 Å. There are one shorter (2.11 Å) and one longer (2.22 Å) Cu–Cl bond lengths. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to two S2- and three Cl1- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. There are a spread of Cu–Cl bond distances ranging from 2.09–3.08 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to two S2- and three Cl1- atoms. There are one shorter (2.29 Å) and one longer (2.30 Å) Cu–S bond lengths. There are one shorter (2.09 Å) and two longer (3.09 Å) Cu–Cl bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted tetrahedral geometry to one Mo2+ and three Cu1+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Mo2+ and three Cu1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to one Mo2+ and three Cu1+ atoms. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Cu1+ atom. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cu1+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to three Cu1+ atoms.
DOI: 10.17188/1753163
title: Materials Data on Pt(Cl3O)2 by Materials Project

description: PtCl6O2 is Fluorite structured and crystallizes in the cubic Fm-3m space group. The structure is zero-dimensional and consists of eight water molecules and four PtCl6 clusters. In each PtCl6 cluster, Pt is bonded in an octahedral geometry to six equivalent Cl atoms. All Pt–Cl bond lengths are 2.29 Å. Cl is bonded in a single-bond geometry to one Pt atom.
DOI: 10.17188/1753164
title: Materials Data on K4Ca(SiO3)3 by Materials Project

description: K4CaSi3O9 crystallizes in the cubic Pa-3 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.74 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All K–O bond lengths are 2.90 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.74 Å) and three longer (2.84 Å) K–O bond lengths. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.64–3.21 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.93 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra. There are three shorter (2.41 Å) and three longer (2.46 Å) Ca–O bond lengths. In the second Ca2+ site, Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six SiO4 tetrahedra. There are three shorter (2.43 Å) and three longer (2.45 Å) Ca–O bond lengths. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–53°. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two CaO6 octahedra and corners with two equivalent SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of Si–O bond distances ranging from 1.62–1.69 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+, one Ca2+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ca2+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ca2+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+, one Ca2+, and one Si4+ atom.
DOI: 10.17188/1753165
title: Materials Data on Mn4FeS5 by Materials Project

description: Mn4FeS5 is Caswellsilverite-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with three equivalent MnS6 octahedra, corners with three equivalent FeS6 octahedra, edges with three equivalent FeS6 octahedra, and edges with nine MnS6 octahedra. The corner-sharing octahedral tilt angles are 1°. There are three shorter (2.52 Å) and three longer (2.57 Å) Mn–S bond lengths. In the second Mn2+ site, Mn2+ is bonded to six S2- atoms to form a mixture of edge and corner-sharing MnS6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.53 Å) and three longer (2.54 Å) Mn–S bond lengths. Fe2+ is bonded to six equivalent S2- atoms to form FeS6 octahedra that share corners with six equivalent MnS6 octahedra, edges with six equivalent MnS6 octahedra, and edges with six equivalent FeS6 octahedra. The corner-sharing octahedral tilt angles are 1°. All Fe–S bond lengths are 2.51 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Mn2+ and three equivalent Fe2+ atoms to form a mixture of edge and corner-sharing SMn3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the second S2- site, S2- is bonded to six equivalent Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the third S2- site, S2- is bonded to six Mn2+ atoms to form a mixture of edge and corner-sharing SMn6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°.
DOI: 10.17188/1753166
title: Materials Data on Rb2ScTlCl6 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: 10.17188/1753167
title: Materials Data on MgP3NO9 by Materials Project

description: (Mg(PO3)3)2N2 crystallizes in the hexagonal P-6c2 space group. The structure is three-dimensional and consists of two ammonia molecules and one Mg(PO3)3 framework. In the Mg(PO3)3 framework, Mg2+ is bonded to six equivalent O2- atoms to form MgO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Mg–O bond lengths are 2.08 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MgO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mg2+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.