cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1708475
title: Materials Data on RbTlBr3 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: 10.17188/1708476
title: Materials Data on LiYZn2 by Materials Project

description: LiYZn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two LiYZn2 ribbons oriented in the (1, 0, 0) direction. Li is bonded in a linear geometry to two equivalent Zn atoms. Both Li–Zn bond lengths are 2.65 Å. Y is bonded in a linear geometry to two equivalent Zn atoms. Both Y–Zn bond lengths are 2.94 Å. Zn is bonded in a linear geometry to one Li and one Y atom.
DOI: 10.17188/1708477
title: Materials Data on EuNb3 by Materials Project

description: EuNb3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Eu is bonded to twelve equivalent Nb atoms to form a mixture of face and corner-sharing EuNb12 cuboctahedra. There are six shorter (3.26 Å) and six longer (3.33 Å) Eu–Nb bond lengths. Nb is bonded in a 12-coordinate geometry to four equivalent Eu and six equivalent Nb atoms. There are two shorter (2.76 Å) and four longer (3.00 Å) Nb–Nb bond lengths.
DOI: 10.17188/1708479
title: Materials Data on ZrSn by Materials Project

description: ZrSn crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. there are three inequivalent Zr sites. In the first Zr site, Zr is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.01–3.28 Å. In the second Zr site, Zr is bonded in a 5-coordinate geometry to five Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.14–3.19 Å. In the third Zr site, Zr is bonded in a 12-coordinate geometry to eight Sn atoms. There are a spread of Zr–Sn bond distances ranging from 3.03–3.69 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to six Zr and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.11 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Zr and five Sn atoms. There are two shorter (3.10 Å) and one longer (3.30 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to nine Zr and one Sn atom.
DOI: 10.17188/1708480
title: Materials Data on TeMoWSe3 by Materials Project

description: WTe2WSe2(MoSe2)2 is Molybdenite-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of two MoSe2 sheets oriented in the (0, 0, 1) direction; one WSe2 sheet oriented in the (0, 0, 1) direction; and one WTe2 sheet oriented in the (0, 0, 1) direction. In each MoSe2 sheet, Mo6+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing MoSe6 pentagonal pyramids. All Mo–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Mo6+ atoms. In the WSe2 sheet, W2+ is bonded to six equivalent Se2- atoms to form distorted edge-sharing WSe6 pentagonal pyramids. All W–Se bond lengths are 2.56 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the WTe2 sheet, W2+ is bonded to six Te2- atoms to form distorted edge-sharing WTe6 pentagonal pyramids. All W–Te bond lengths are 2.72 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent W2+ atoms. In the second Te2- site, Te2- is bonded in a 12-coordinate geometry to three equivalent W2+ atoms.
DOI: 10.17188/1708481
title: Materials Data on Dy2Mn17C3 by Materials Project

description: Dy2Mn17C3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are three inequivalent Dy sites. In the first Dy site, Dy is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.01 Å) and six longer (3.23 Å) Dy–Mn bond lengths. All Dy–C bond lengths are 2.51 Å. In the second Dy site, Dy is bonded in a trigonal planar geometry to eight Mn and three equivalent C atoms. There are two shorter (3.01 Å) and six longer (3.23 Å) Dy–Mn bond lengths. All Dy–C bond lengths are 2.51 Å. In the third Dy site, Dy is bonded in a trigonal planar geometry to three equivalent C atoms. All Dy–C bond lengths are 2.43 Å. There are four inequivalent Mn sites. In the first Mn site, Mn is bonded to two Dy and ten Mn atoms to form distorted MnDy2Mn10 cuboctahedra that share corners with four equivalent MnDy2Mn10 cuboctahedra, corners with two equivalent CDy2Mn4 octahedra, faces with six equivalent MnDy2Mn10 cuboctahedra, and faces with four equivalent CDy2Mn4 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Mn–Mn bond distances ranging from 2.43–2.63 Å. In the second Mn site, Mn is bonded in a single-bond geometry to four Mn and one C atom. Both Mn–Mn bond lengths are 2.65 Å. The Mn–C bond length is 1.90 Å. In the third Mn site, Mn is bonded in a 2-coordinate geometry to one Dy and thirteen Mn atoms. There are one shorter (2.31 Å) and three longer (2.63 Å) Mn–Mn bond lengths. In the fourth Mn site, Mn is bonded in a single-bond geometry to three Mn and one C atom. The Mn–C bond length is 1.89 Å. C is bonded to two Dy and four Mn atoms to form CDy2Mn4 octahedra that share corners with two equivalent MnDy2Mn10 cuboctahedra, corners with four equivalent CDy2Mn4 octahedra, and faces with four equivalent MnDy2Mn10 cuboctahedra. The corner-sharing octahedral tilt angles are 60°.
DOI: 10.17188/1708482
title: Materials Data on Li2NiPCO7 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: 10.17188/1708483
title: Materials Data on Cs2AsAuI6 by Materials Project

description: Cs2AuAsI6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent I1- atoms to form CsI12 cuboctahedra that share corners with twelve equivalent CsI12 cuboctahedra, faces with six equivalent CsI12 cuboctahedra, faces with four equivalent AuI6 octahedra, and faces with four equivalent AsI6 octahedra. All Cs–I bond lengths are 4.17 Å. Au1- is bonded to six equivalent I1- atoms to form AuI6 octahedra that share corners with six equivalent AsI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Au–I bond lengths are 2.98 Å. As5+ is bonded to six equivalent I1- atoms to form AsI6 octahedra that share corners with six equivalent AuI6 octahedra and faces with eight equivalent CsI12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–I bond lengths are 2.92 Å. I1- is bonded to four equivalent Cs1+, one Au1-, and one As5+ atom to form a mixture of distorted face, edge, and corner-sharing ICs4AsAu octahedra. The corner-sharing octahedra tilt angles range from 0–60°.
DOI: 10.17188/1708484
title: Materials Data on SmEuS2 by Materials Project

description: EuSmS2 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Eu2+ is bonded to six S2- atoms to form EuS6 octahedra that share corners with six equivalent EuS6 octahedra, edges with four equivalent EuS6 octahedra, and edges with eight equivalent SmS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.88 Å) and four longer (2.89 Å) Eu–S bond lengths. Sm2+ is bonded to six S2- atoms to form SmS6 octahedra that share corners with six equivalent SmS6 octahedra, edges with four equivalent SmS6 octahedra, and edges with eight equivalent EuS6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.88 Å) and four longer (2.89 Å) Sm–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Eu2+ and four equivalent Sm2+ atoms to form a mixture of corner and edge-sharing SSm4Eu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to four equivalent Eu2+ and two equivalent Sm2+ atoms to form SSm2Eu4 octahedra that share corners with six equivalent SSm2Eu4 octahedra and edges with twelve SSm4Eu2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1708485
title: Materials Data on ErGa2Pd by Materials Project

description: ErPdGa2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Er is bonded in a 1-coordinate geometry to five equivalent Pd and ten equivalent Ga atoms. There are a spread of Er–Pd bond distances ranging from 2.92–3.50 Å. There are a spread of Er–Ga bond distances ranging from 3.01–3.37 Å. Pd is bonded in a 9-coordinate geometry to five equivalent Er and six equivalent Ga atoms. There are two shorter (2.65 Å) and four longer (2.67 Å) Pd–Ga bond lengths. Ga is bonded in a 10-coordinate geometry to five equivalent Er, three equivalent Pd, and two equivalent Ga atoms. There are one shorter (2.60 Å) and one longer (2.69 Å) Ga–Ga bond lengths.
DOI: 10.17188/1708486
title: Materials Data on NaMn10O20 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: 10.17188/1708487
title: Materials Data on Li4CrNi3O8 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: 10.17188/1708488
title: Materials Data on Yb4Ir by Materials Project

description: Yb4Ir is Iron carbide-like structured and crystallizes in the cubic Fd-3m space group. The structure is zero-dimensional and consists of eight Yb4Ir clusters. Yb is bonded in a single-bond geometry to one Ir atom. The Yb–Ir bond length is 2.58 Å. Ir is bonded in a tetrahedral geometry to four equivalent Yb atoms.
DOI: 10.17188/1708489
title: Materials Data on La3InCoS7 by Materials Project

description: La3CoInS7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. La3+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of La–S bond distances ranging from 2.87–3.08 Å. Co2+ is bonded to six equivalent S2- atoms to form face-sharing CoS6 octahedra. There are three shorter (2.44 Å) and three longer (2.52 Å) Co–S bond lengths. In3+ is bonded in a tetrahedral geometry to four S2- atoms. There are one shorter (2.41 Å) and three longer (2.47 Å) In–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent La3+ and two equivalent Co2+ atoms to form distorted SLa3Co2 square pyramids that share corners with two equivalent SLa3Co2 square pyramids, corners with three equivalent SLa3In tetrahedra, edges with four equivalent SLa3Co2 square pyramids, and faces with two equivalent SLa3Co2 square pyramids. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent La3+ and one In3+ atom. In the third S2- site, S2- is bonded to three equivalent La3+ and one In3+ atom to form corner-sharing SLa3In tetrahedra.
DOI: 10.17188/1708490
title: Materials Data on Sr4CaYCo2(Cu2O7)2 by Materials Project

description: Sr4CaYCo2(Cu2O7)2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.42–2.95 Å. In the second Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.41–2.99 Å. Ca2+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.51 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.39–2.46 Å. Co+3.50+ is bonded to four O2- atoms to form distorted CoO4 trigonal pyramids that share corners with two CuO5 square pyramids and an edgeedge with one CoO4 trigonal pyramid. There is two shorter (1.82 Å) and two longer (1.96 Å) Co–O bond length. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one CoO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.38 Å. In the second Cu2+ site, Cu2+ is bonded to five O2- atoms to form CuO5 square pyramids that share corners with four equivalent CuO5 square pyramids and a cornercorner with one CoO4 trigonal pyramid. There are a spread of Cu–O bond distances ranging from 1.92–2.37 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu2+ atoms. In the second O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu2+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with four OSr2CaYCu2 octahedra, corners with two equivalent OSr2Co2 trigonal pyramids, and edges with three equivalent OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°. In the third O2- site, O2- is bonded to two Sr2+ and two equivalent Co+3.50+ atoms to form distorted OSr2Co2 trigonal pyramids that share corners with four OSr2CaYCu2 octahedra and an edgeedge with one OSr2Co2 trigonal pyramid. The corner-sharing octahedra tilt angles range from 45–49°. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Co+3.50+, and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to four Sr2+, one Co+3.50+, and one Cu2+ atom. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two Sr2+, one Ca2+, one Y3+, and two Cu2+ atoms. In the seventh O2- site, O2- is bonded to two Sr2+, one Ca2+, one Y3+, and two Cu2+ atoms to form distorted OSr2CaYCu2 octahedra that share corners with four OSr2CaYCu2 octahedra, corners with two equivalent OSr2Co2 trigonal pyramids, and edges with three equivalent OSr2CaYCu2 octahedra. The corner-sharing octahedra tilt angles range from 0–12°.
DOI: 10.17188/1708491
title: Materials Data on LiMnP2O7 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: 10.17188/1708492
title: Materials Data on Li3MnPCO7 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: 10.17188/1708493
title: Materials Data on Ho3(Al3Os)4 by Materials Project

description: Ho3(OsAl3)4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho is bonded in a 5-coordinate geometry to four equivalent Os and eleven Al atoms. All Ho–Os bond lengths are 3.37 Å. There are a spread of Ho–Al bond distances ranging from 2.96–3.22 Å. There are two inequivalent Os sites. In the first Os site, Os is bonded in a body-centered cubic geometry to eight Al atoms. There are two shorter (2.39 Å) and six longer (2.59 Å) Os–Al bond lengths. In the second Os site, Os is bonded in a 12-coordinate geometry to four equivalent Ho and eight Al atoms. There are a spread of Os–Al bond distances ranging from 2.55–2.68 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three equivalent Os atoms. In the second Al site, Al is bonded in a 3-coordinate geometry to three equivalent Ho and three Os atoms. In the third Al site, Al is bonded in a 2-coordinate geometry to two equivalent Ho and two equivalent Os atoms. In the fourth Al site, Al is bonded in a distorted linear geometry to three equivalent Ho and two equivalent Os atoms.
DOI: 10.17188/1708494
title: Materials Data on CeCuPb by Materials Project

description: CeCuPb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Ce is bonded in a 12-coordinate geometry to six equivalent Cu and six equivalent Pb atoms. There are three shorter (3.07 Å) and three longer (3.58 Å) Ce–Cu bond lengths. There are three shorter (3.22 Å) and three longer (3.38 Å) Ce–Pb bond lengths. Cu is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Pb atoms. There are three shorter (2.79 Å) and one longer (3.13 Å) Cu–Pb bond lengths. Pb is bonded in a 10-coordinate geometry to six equivalent Ce and four equivalent Cu atoms.
DOI: 10.17188/1708495
title: Materials Data on Er3Pb by Materials Project

description: Er3Pb is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded to eight Er and four equivalent Pb atoms to form distorted ErEr8Pb4 cuboctahedra that share corners with twelve equivalent ErEr8Pb4 cuboctahedra, edges with eight equivalent ErEr8Pb4 cuboctahedra, edges with eight equivalent PbEr12 cuboctahedra, faces with four equivalent PbEr12 cuboctahedra, and faces with ten equivalent ErEr8Pb4 cuboctahedra. There are four shorter (3.29 Å) and four longer (3.52 Å) Er–Er bond lengths. All Er–Pb bond lengths are 3.52 Å. In the second Er site, Er is bonded in a square co-planar geometry to eight equivalent Er and four equivalent Pb atoms. All Er–Pb bond lengths are 3.29 Å. Pb is bonded to twelve Er atoms to form PbEr12 cuboctahedra that share corners with four equivalent PbEr12 cuboctahedra, edges with eight equivalent PbEr12 cuboctahedra, edges with sixteen equivalent ErEr8Pb4 cuboctahedra, faces with four equivalent PbEr12 cuboctahedra, and faces with eight equivalent ErEr8Pb4 cuboctahedra.
DOI: 10.17188/1708496
title: Materials Data on InGaAg2(TeSe)2 by Materials Project

description: Ag2InGa(TeSe)2 is beta beryllia-derived structured and crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form AgTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent InTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Ag–Te bond lengths are 2.76 Å. Both Ag–Se bond lengths are 2.76 Å. In the second Ag1+ site, Ag1+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form AgTe2Se2 tetrahedra that share corners with four equivalent AgTe2Se2 tetrahedra, corners with four equivalent InTe2Se2 tetrahedra, and corners with four equivalent GaTe2Se2 tetrahedra. Both Ag–Te bond lengths are 2.76 Å. Both Ag–Se bond lengths are 2.73 Å. In3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form InTe2Se2 tetrahedra that share corners with four equivalent GaTe2Se2 tetrahedra and corners with eight AgTe2Se2 tetrahedra. Both In–Te bond lengths are 2.83 Å. Both In–Se bond lengths are 2.66 Å. Ga3+ is bonded to two equivalent Te2- and two equivalent Se2- atoms to form GaTe2Se2 tetrahedra that share corners with four equivalent InTe2Se2 tetrahedra and corners with eight AgTe2Se2 tetrahedra. Both Ga–Te bond lengths are 2.66 Å. Both Ga–Se bond lengths are 2.49 Å. Te2- is bonded to two Ag1+, one In3+, and one Ga3+ atom to form TeInGaAg2 tetrahedra that share corners with four equivalent TeInGaAg2 tetrahedra and corners with eight equivalent SeInGaAg2 tetrahedra. Se2- is bonded to two Ag1+, one In3+, and one Ga3+ atom to form SeInGaAg2 tetrahedra that share corners with four equivalent SeInGaAg2 tetrahedra and corners with eight equivalent TeInGaAg2 tetrahedra.
DOI: 10.17188/1708498
title: Materials Data on HgBrN by Materials Project

description: HgNBr crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Hg2+ is bonded to two equivalent N1- and four equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing HgBr4N2 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Hg–N bond lengths are 2.11 Å. All Hg–Br bond lengths are 3.10 Å. N1- is bonded in a linear geometry to two equivalent Hg2+ atoms. Br1- is bonded in a square co-planar geometry to four equivalent Hg2+ atoms.
DOI: 10.17188/1708499
title: Materials Data on SN2O3 by Materials Project

description: N2(NSO3)2 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight ammonia molecules and eight NSO3 clusters. In each NSO3 cluster, N4+ is bonded in a single-bond geometry to one S2- atom. The N–S bond length is 1.66 Å. S2- is bonded in a tetrahedral geometry to one N4+ and three O2- atoms. There is one shorter (1.46 Å) and two longer (1.47 Å) S–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1708500
title: Materials Data on Ti2NbSn by Materials Project

description: Ti2NbSn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ti2NbSn ribbons oriented in the (1, 0, 0) direction. Ti is bonded in a linear geometry to one Nb and one Sn atom. The Ti–Nb bond length is 2.21 Å. The Ti–Sn bond length is 2.67 Å. Nb is bonded in a linear geometry to two equivalent Ti atoms. Sn is bonded in a linear geometry to two equivalent Ti atoms.
DOI: 10.17188/1708501
title: Materials Data on Ag3SI by Materials Project

description: Ag3SI crystallizes in the orthorhombic Fmm2 space group. The structure is three-dimensional. there are four inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Ag–S bond lengths are 2.53 Å. Both Ag–I bond lengths are 3.19 Å. In the second Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. There are one shorter (2.54 Å) and one longer (2.63 Å) Ag–S bond lengths. Both Ag–I bond lengths are 3.15 Å. In the third Ag1+ site, Ag1+ is bonded in a 2-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Ag–S bond lengths are 2.56 Å. Both Ag–I bond lengths are 3.21 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 4-coordinate geometry to two equivalent S2- and two equivalent I1- atoms. Both Ag–S bond lengths are 2.55 Å. Both Ag–I bond lengths are 3.11 Å. S2- is bonded to six Ag1+ atoms to form corner-sharing SAg6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. I1- is bonded in a 12-coordinate geometry to six Ag1+ atoms.