cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1739662
title: Materials Data on LiV2(PO4)3 by Materials Project

description: LiV2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.22–2.28 Å. V4+ 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 1.90–1.98 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 25–38°. There is two shorter (1.54 Å) and two longer (1.55 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 four equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–46°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V4+, and one P5+ atom.
DOI: 10.17188/1739663
title: Materials Data on Ta2O7 by Materials Project

description: (TaO3)4O2 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of two water molecules and one TaO3 framework. In the TaO3 framework, there are four inequivalent Ta sites. In the first Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Ta–O bond distances ranging from 1.97–2.00 Å. In the second Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–37°. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. In the third Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of Ta–O bond distances ranging from 1.98–2.00 Å. In the fourth Ta site, Ta is bonded to six O atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There is two shorter (1.98 Å) and four longer (1.99 Å) Ta–O bond length. There are twelve inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Ta atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Ta atoms.
DOI: 10.17188/1739664
title: Materials Data on La4Mg3Ag10 by Materials Project

description: La4Ag10Mg3 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 4-coordinate geometry to six Ag atoms. There are a spread of Mg–Ag bond distances ranging from 2.87–3.25 Å. In the second Mg site, Mg is bonded in a distorted body-centered cubic geometry to eight Ag atoms. There are four shorter (2.90 Å) and four longer (2.95 Å) Mg–Ag bond lengths. There are two inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to ten Ag atoms. There are a spread of La–Ag bond distances ranging from 3.16–3.26 Å. In the second La site, La is bonded in a 1-coordinate geometry to eleven Ag atoms. There are a spread of La–Ag bond distances ranging from 3.02–3.44 Å. There are three inequivalent Ag sites. In the first Ag site, Ag is bonded in a 11-coordinate geometry to three Mg, four La, and four Ag atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.38 Å. In the second Ag site, Ag is bonded in a 2-coordinate geometry to two Mg, four La, and three Ag atoms. The Ag–Ag bond length is 2.94 Å. In the third Ag site, Ag is bonded in a 10-coordinate geometry to five La and five Ag atoms. The Ag–Ag bond length is 2.82 Å.
DOI: 10.17188/1739665
title: Materials Data on NiHg by Materials Project

description: HgNi is Tetraauricupride structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ni is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Ni–Hg bond lengths are 2.73 Å. Hg is bonded in a body-centered cubic geometry to eight equivalent Ni atoms.
DOI: 10.17188/1739666
title: Materials Data on InGa2N3 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: 10.17188/1739667
title: Materials Data on La3TaGa5O14 by Materials Project

description: La3TaGa5O14 crystallizes in the trigonal P321 space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.47–2.96 Å. Ta4+ is bonded to six equivalent O2- atoms to form TaO6 octahedra that share corners with six equivalent GaO4 tetrahedra. All Ta–O bond lengths are 2.04 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four O2- atoms to form corner-sharing GaO4 tetrahedra. There is one shorter (1.84 Å) and three longer (1.88 Å) Ga–O bond length. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share corners with two equivalent TaO6 octahedra and corners with two equivalent GaO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There is two shorter (1.90 Å) and two longer (1.91 Å) Ga–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Ta4+, and one Ga3+ atom. In the second O2- site, O2- is bonded to three equivalent La3+ and one Ga3+ atom to form distorted corner-sharing OLa3Ga tetrahedra. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and two Ga3+ atoms.
DOI: 10.17188/1739668
title: Materials Data on VCoN2 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: 10.17188/1739669
title: Materials Data on Sr3TaCoO7 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: 10.17188/1739670
title: Materials Data on ZrScPt2 by Materials Project

description: ScZrPt2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two ScZrPt2 ribbons oriented in the (1, 0, 0) direction. Sc2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Sc–Pt bond lengths are 2.36 Å. Zr2+ is bonded in a linear geometry to two equivalent Pt2- atoms. Both Zr–Pt bond lengths are 2.55 Å. Pt2- is bonded in a linear geometry to one Sc2+ and one Zr2+ atom.
DOI: 10.17188/1739671
title: Materials Data on Tm3Sn by Materials Project

description: Tm3Sn is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tm is bonded to eight equivalent Tm and four equivalent Sn atoms to form distorted TmTm8Sn4 cuboctahedra that share corners with four equivalent SnTm12 cuboctahedra, corners with fourteen equivalent TmTm8Sn4 cuboctahedra, edges with six equivalent SnTm12 cuboctahedra, edges with twelve equivalent TmTm8Sn4 cuboctahedra, faces with four equivalent SnTm12 cuboctahedra, and faces with sixteen equivalent TmTm8Sn4 cuboctahedra. There are a spread of Tm–Tm bond distances ranging from 3.32–3.44 Å. There are two shorter (3.35 Å) and two longer (3.38 Å) Tm–Sn bond lengths. Sn is bonded to twelve equivalent Tm atoms to form SnTm12 cuboctahedra that share corners with six equivalent SnTm12 cuboctahedra, corners with twelve equivalent TmTm8Sn4 cuboctahedra, edges with eighteen equivalent TmTm8Sn4 cuboctahedra, faces with eight equivalent SnTm12 cuboctahedra, and faces with twelve equivalent TmTm8Sn4 cuboctahedra.
DOI: 10.17188/1739672
title: Materials Data on SrCa7Mn7CrO22 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: 10.17188/1739673
title: Materials Data on TmZrCo2 by Materials Project

description: TmZrCo2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tm is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Tm–Co bond lengths are 2.80 Å. Zr is bonded in a body-centered cubic geometry to eight equivalent Co atoms. All Zr–Co bond lengths are 2.80 Å. Co is bonded in a body-centered cubic geometry to four equivalent Tm and four equivalent Zr atoms.
DOI: 10.17188/1739674
title: Materials Data on TaPRh by Materials Project

description: TaRhP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ta is bonded in a 11-coordinate geometry to six equivalent Rh and five equivalent P atoms. There are a spread of Ta–Rh bond distances ranging from 2.87–2.96 Å. There are a spread of Ta–P bond distances ranging from 2.57–2.74 Å. Rh is bonded in a 12-coordinate geometry to six equivalent Ta and four equivalent P atoms. There are a spread of Rh–P bond distances ranging from 2.35–2.48 Å. P is bonded in a 9-coordinate geometry to five equivalent Ta and four equivalent Rh atoms.
DOI: 10.17188/1739675
title: Materials Data on KHfMg6O7 by Materials Project

description: KMg6HfO7 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one KMg6HfO7 sheet oriented in the (0, 0, 1) direction. K is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.87 Å) and four longer (2.95 Å) K–O bond lengths. There are four inequivalent Mg sites. In the first Mg site, Mg is bonded to five O atoms to form a mixture of edge and corner-sharing MgO5 square pyramids. There are one shorter (1.98 Å) and four longer (2.10 Å) Mg–O bond lengths. In the second Mg site, Mg is bonded to five O atoms to form a mixture of distorted edge and corner-sharing MgO5 square pyramids. There are one shorter (2.08 Å) and four longer (2.11 Å) Mg–O bond lengths. In the third Mg site, Mg is bonded in a single-bond geometry to one O atom. The Mg–O bond length is 2.08 Å. In the fourth Mg site, Mg is bonded to five O atoms to form a mixture of distorted edge and corner-sharing MgO5 trigonal bipyramids. There are a spread of Mg–O bond distances ranging from 2.02–2.13 Å. Hf is bonded in a 5-coordinate geometry to five O atoms. There are one shorter (1.91 Å) and four longer (2.11 Å) Hf–O bond lengths. There are five inequivalent O sites. In the first O site, O is bonded to five Mg atoms to form distorted corner-sharing OMg5 trigonal bipyramids. In the second O site, O is bonded in a distorted single-bond geometry to four equivalent K and one Hf atom. In the third O site, O is bonded in a 5-coordinate geometry to five Mg atoms. In the fourth O site, O is bonded in a 3-coordinate geometry to two equivalent K, one Mg, and two equivalent Hf atoms. In the fifth O site, O is bonded to five Mg atoms to form a mixture of distorted edge and corner-sharing OMg5 square pyramids.
DOI: 10.17188/1739677
title: Materials Data on NaGeO3 by Materials Project

description: NaGeO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent GeO6 octahedra. All Na–O bond lengths are 2.66 Å. Ge is bonded to six equivalent O atoms to form GeO6 octahedra that share corners with six equivalent GeO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ge–O bond lengths are 1.88 Å. O is bonded to four equivalent Na and two equivalent Ge atoms to form a mixture of distorted face, edge, and corner-sharing ONa4Ge2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1739678
title: Materials Data on Nd3Ni by Materials Project

description: Nd3Ni is Cementite structured and crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of two Nd3Ni sheets oriented in the (0, 0, 1) direction. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a distorted L-shaped geometry to two equivalent Ni atoms. There are one shorter (2.85 Å) and one longer (2.92 Å) Nd–Ni bond lengths. In the second Nd site, Nd is bonded in a distorted bent 150 degrees geometry to two equivalent Ni atoms. There are one shorter (2.85 Å) and one longer (2.98 Å) Nd–Ni bond lengths. Ni is bonded in a 6-coordinate geometry to six Nd atoms.
DOI: 10.17188/1739679
title: Materials Data on Tl3Cr2(PS4)3 by Materials Project

description: Cr2Tl3(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.49 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.48 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.08–3.58 Å. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Tl–S bond distances ranging from 3.14–3.75 Å. In the third Tl1+ site, Tl1+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Tl–S bond distances ranging from 3.16–4.07 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are three shorter (2.05 Å) and one longer (2.06 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 2.00–2.12 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to one Cr3+, one Tl1+, and one P5+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+ and one P5+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+, one Tl1+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted L-shaped geometry to one Cr3+, one Tl1+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to three Tl1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted L-shaped geometry to one Cr3+, one Tl1+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cr3+, two Tl1+, and one P5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+, one Tl1+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to one Cr3+, two Tl1+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a distorted L-shaped geometry to one Cr3+, two Tl1+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 2-coordinate geometry to one Cr3+, two equivalent Tl1+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to two Cr3+, two Tl1+, and one P5+ atom.
DOI: 10.17188/1739680
title: Materials Data on SrNd2(CuO3)2 by Materials Project

description: Nd2SrCu2O6 crystallizes in the tetragonal I4/mmm 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 2.62 Å. Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.29–2.78 Å. Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are four shorter (1.92 Å) and one longer (2.30 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Nd3+ and one Cu2+ atom. In the second O2- site, O2- is bonded to two equivalent Sr2+, two equivalent Nd3+, and two equivalent Cu2+ atoms to form a mixture of distorted face, edge, and corner-sharing OSr2Nd2Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–62°.
DOI: 10.17188/1739681
title: Materials Data on Sc3Ge6N11 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: 10.17188/1739682
title: Materials Data on Li2FePCO7 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: 10.17188/1739683
title: Materials Data on AlSiNi2 by Materials Project

description: Ni2AlSi crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ni2AlSi ribbons oriented in the (1, 0, 0) direction. Ni is bonded in a linear geometry to one Al and one Si atom. The Ni–Al bond length is 2.37 Å. The Ni–Si bond length is 2.08 Å. Al is bonded in a linear geometry to two equivalent Ni atoms. Si is bonded in a linear geometry to two equivalent Ni atoms.
DOI: 10.17188/1739684
title: Materials Data on Cr2NiH20(NO7)2 by Materials Project

description: NiH2(CrNHO4)2(H2)4(H2O2)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of eight hydrogen molecules, two nickel dihydride molecules, four water molecules, eight water molecules, and four CrNHO4 clusters. In each CrNHO4 cluster, Cr6+ is bonded in a 3-coordinate geometry to one N3- and four O2- atoms. The Cr–N bond length is 1.86 Å. There are a spread of Cr–O bond distances ranging from 1.60–2.02 Å. N3- is bonded in a distorted L-shaped geometry to one Cr6+ and one O2- atom. The N–O bond length is 1.24 Å. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Cr6+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Cr6+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Cr6+ and one N3- atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cr6+ and one H1+ atom.
DOI: 10.17188/1739685
title: Materials Data on CsNd(MoO4)2 by Materials Project

description: CsNd(MoO4)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Cs–O bond distances ranging from 2.95–3.47 Å. Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.77 Å. Mo6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.77–2.55 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and two equivalent Mo6+ atoms. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Cs1+, two equivalent Nd3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Nd3+, and two equivalent Mo6+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Nd3+, and one Mo6+ atom.
DOI: 10.17188/1739686
title: Materials Data on BiSe by Materials Project

description: BiSe crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one BiSe sheet oriented in the (0, 0, 1) direction. Bi2+ is bonded to five equivalent Se2- atoms to form a mixture of corner and edge-sharing BiSe5 square pyramids. There are a spread of Bi–Se bond distances ranging from 2.96–3.06 Å. Se2- is bonded to five equivalent Bi2+ atoms to form a mixture of distorted corner and edge-sharing SeBi5 square pyramids.
DOI: 10.17188/1739687
title: Materials Data on InAgS2 by Materials Project

description: AgInS2 is Enargite-like structured and crystallizes in the trigonal P3m1 space group. The structure is three-dimensional. Ag1+ is bonded to four S2- atoms to form AgS4 tetrahedra that share corners with six equivalent AgS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are three shorter (2.52 Å) and one longer (2.64 Å) Ag–S bond lengths. In3+ is bonded to four S2- atoms to form InS4 tetrahedra that share corners with six equivalent AgS4 tetrahedra and corners with six equivalent InS4 tetrahedra. There are one shorter (2.41 Å) and three longer (2.61 Å) In–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Ag1+ and three equivalent In3+ atoms to form corner-sharing SIn3Ag tetrahedra. In the second S2- site, S2- is bonded to three equivalent Ag1+ and one In3+ atom to form corner-sharing SInAg3 tetrahedra.
DOI: 10.17188/1739688
title: Materials Data on CdSiN2 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