cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742746
title: Materials Data on Er7Co6Sn23 by Materials Project

description: Er7Co6Sn23 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Er sites. In the first Er site, Er is bonded in a 12-coordinate geometry to two equivalent Co and ten Sn atoms. Both Er–Co bond lengths are 3.17 Å. There are a spread of Er–Sn bond distances ranging from 3.08–3.41 Å. In the second Er site, Er is bonded in a 12-coordinate geometry to six equivalent Co and twelve Sn atoms. All Er–Co bond lengths are 3.43 Å. There are six shorter (3.35 Å) and six longer (3.38 Å) Er–Sn bond lengths. Co is bonded in a 9-coordinate geometry to three Er and six Sn atoms. There are a spread of Co–Sn bond distances ranging from 2.59–2.78 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to three equivalent Er, three equivalent Co, and one Sn atom. The Sn–Sn bond length is 2.99 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Sn–Sn bond lengths are 2.99 Å. In the third Sn site, Sn is bonded in a 7-coordinate geometry to three Er, two equivalent Co, and two Sn atoms. The Sn–Sn bond length is 3.20 Å. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to four equivalent Er, one Co, and one Sn atom. In the fifth Sn site, Sn is bonded in a 12-coordinate geometry to three Er and two equivalent Co atoms. In the sixth Sn site, Sn is bonded in a 4-coordinate geometry to three equivalent Er and one Sn atom.
DOI: 10.17188/1742747
title: Materials Data on SnSeS by Materials Project

description: SnSSe is trigonal omega-derived structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of one SnSSe sheet oriented in the (0, 0, 1) direction. Sn4+ is bonded to three equivalent Se2- and three equivalent S2- atoms to form edge-sharing SnSe3S3 octahedra. All Sn–Se bond lengths are 2.72 Å. All Sn–S bond lengths are 2.63 Å. Se2- is bonded in a 3-coordinate geometry to three equivalent Sn4+ atoms. S2- is bonded in a 3-coordinate geometry to three equivalent Sn4+ atoms.
DOI: 10.17188/1742749
title: Materials Data on Mg2Sn by Materials Project

description: Mg2Sn crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are four inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted bent 120 degrees geometry to four Mg and two equivalent Sn atoms. There are two shorter (3.16 Å) and two longer (3.17 Å) Mg–Mg bond lengths. Both Mg–Sn bond lengths are 3.17 Å. In the second Mg site, Mg is bonded to eight Mg and four equivalent Sn atoms to form distorted MgMg8Sn4 cuboctahedra that share corners with twelve MgMg8Sn4 cuboctahedra, edges with three equivalent MgMg6Sn6 cuboctahedra, and faces with six MgMg8Sn4 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.16–3.36 Å. All Mg–Sn bond lengths are 3.24 Å. In the third Mg site, Mg is bonded to six Mg and six Sn atoms to form a mixture of distorted corner, edge, and face-sharing MgMg6Sn6 cuboctahedra. Both Mg–Mg bond lengths are 3.36 Å. There are two shorter (3.24 Å) and four longer (3.27 Å) Mg–Sn bond lengths. In the fourth Mg site, Mg is bonded in a 12-coordinate geometry to two equivalent Mg and four Sn atoms. There are two shorter (3.11 Å) and two longer (3.12 Å) Mg–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to eight Mg atoms. In the second Sn site, Sn is bonded in a 12-coordinate geometry to eight Mg atoms.
DOI: 10.17188/1742750
title: Materials Data on Rb2InAgBr6 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: 10.17188/1742751
title: Materials Data on Li3LaNiO4 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: 10.17188/1742752
title: Materials Data on Sr2MgPb by Materials Project

description: Sr2MgPb crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Sr2MgPb ribbons oriented in the (1, 0, 0) direction. Sr is bonded in a linear geometry to one Mg and one Pb atom. The Sr–Mg bond length is 3.69 Å. The Sr–Pb bond length is 3.19 Å. Mg is bonded in a linear geometry to two equivalent Sr atoms. Pb is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1742753
title: Materials Data on Yb2Cl2F by Materials Project

description: Yb2Cl2F is alpha Niobium phosphide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Yb2Cl2F cluster. Yb is bonded in a linear geometry to one Cl and one F atom. The Yb–Cl bond length is 2.43 Å. The Yb–F bond length is 2.15 Å. Cl is bonded in a single-bond geometry to one Yb atom. F is bonded in a linear geometry to two equivalent Yb atoms.
DOI: 10.17188/1742754
title: Materials Data on EuZnSn by Materials Project

description: EuZnSn crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Eu is bonded in a 12-coordinate geometry to six equivalent Zn and six equivalent Sn atoms. There are a spread of Eu–Zn bond distances ranging from 3.25–3.52 Å. There are a spread of Eu–Sn bond distances ranging from 3.32–3.55 Å. Zn is bonded in a 10-coordinate geometry to six equivalent Eu, one Zn, and three equivalent Sn atoms. The Zn–Zn bond length is 2.64 Å. There are two shorter (2.81 Å) and one longer (3.03 Å) Zn–Sn bond lengths. Sn is bonded in a 10-coordinate geometry to six equivalent Eu, three equivalent Zn, and one Sn atom. The Sn–Sn bond length is 2.96 Å.
DOI: 10.17188/1742756
title: Materials Data on NaIn2Ag by Materials Project

description: NaAgIn2 crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NaAgIn2 ribbons oriented in the (1, 0, 0) direction. Na is bonded in a linear geometry to two equivalent In atoms. Both Na–In bond lengths are 3.11 Å. Ag is bonded in a linear geometry to two equivalent In atoms. Both Ag–In bond lengths are 2.70 Å. In is bonded in a linear geometry to one Na and one Ag atom.
DOI: 10.17188/1742757
title: Materials Data on KMnN 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: 10.17188/1742758
title: Materials Data on Nd2AlNi2 by Materials Project

description: Nd2Ni2Al crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to six equivalent Ni and four equivalent Al atoms. There are two shorter (2.96 Å) and four longer (3.05 Å) Nd–Ni bond lengths. There are two shorter (3.28 Å) and two longer (3.32 Å) Nd–Al bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Nd, one Ni, and two equivalent Al atoms. The Ni–Ni bond length is 2.56 Å. Both Ni–Al bond lengths are 2.58 Å. Al is bonded to eight equivalent Nd and four equivalent Ni atoms to form a mixture of distorted edge and face-sharing AlNd8Ni4 cuboctahedra.
DOI: 10.17188/1742759
title: Materials Data on Mn6O5F7 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: 10.17188/1742761
title: Materials Data on SrMnZn(PO4)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: 10.17188/1742762
title: Materials Data on Nb2NiO6 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: 10.17188/1742763
title: Materials Data on Cs2LiNdCl6 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: 10.17188/1742764
title: Materials Data on U2OsC2 by Materials Project

description: U2OsC2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U5+ is bonded to five equivalent C4- atoms to form a mixture of distorted edge and corner-sharing UC5 square pyramids. There are one shorter (2.29 Å) and four longer (2.46 Å) U–C bond lengths. Os2- is bonded in a linear geometry to two equivalent C4- atoms. Both Os–C bond lengths are 2.14 Å. C4- is bonded to five equivalent U5+ and one Os2- atom to form a mixture of edge and corner-sharing CU5Os octahedra. The corner-sharing octahedra tilt angles range from 0–15°.
DOI: 10.17188/1742765
title: Materials Data on Nb4Rh by Materials Project

description: Nb4Rh crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 2-coordinate geometry to two equivalent Nb and two equivalent Rh atoms. Both Nb–Nb bond lengths are 2.89 Å. Both Nb–Rh bond lengths are 2.71 Å. In the second Nb site, Nb is bonded in a distorted body-centered cubic geometry to eight Nb atoms. There are four shorter (2.84 Å) and two longer (2.91 Å) Nb–Nb bond lengths. Rh is bonded in a 12-coordinate geometry to four equivalent Nb atoms.
DOI: 10.17188/1742766
title: Materials Data on DyAsPt by Materials Project

description: DyPtAs is hexagonal omega structure-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Dy3+ sites. In the first Dy3+ site, Dy3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing DyAs6Pt6 cuboctahedra. All Dy–Pt bond lengths are 3.24 Å. All Dy–As bond lengths are 3.07 Å. In the second Dy3+ site, Dy3+ is bonded to six equivalent Pt2- and six equivalent As1- atoms to form a mixture of edge and face-sharing DyAs6Pt6 cuboctahedra. All Dy–Pt bond lengths are 3.06 Å. All Dy–As bond lengths are 3.23 Å. Pt2- is bonded in a 9-coordinate geometry to six Dy3+ and three equivalent As1- atoms. All Pt–As bond lengths are 2.49 Å. As1- is bonded in a 9-coordinate geometry to six Dy3+ and three equivalent Pt2- atoms.
DOI: 10.17188/1742767
title: Materials Data on Cs3SbO4 by Materials Project

description: Cs3SbO4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cs–O bond distances ranging from 3.08–3.65 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.86–3.58 Å. Sb5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.92 Å) and one longer (1.93 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to five Cs1+ and one Sb5+ atom to form distorted corner-sharing OCs5Sb octahedra. The corner-sharing octahedral tilt angles are 51°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to five Cs1+ and one Sb5+ atom.
DOI: 10.17188/1742769
title: Materials Data on KBa(FeAs)4 by Materials Project

description: KBa(FeAs)4 is alpha bismuth trifluoride-derived structured and crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. K1+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All K–As bond lengths are 3.41 Å. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent As3- atoms. All Ba–As bond lengths are 3.41 Å. Fe+2.25+ is bonded to four equivalent As3- atoms to form a mixture of edge and corner-sharing FeAs4 tetrahedra. All Fe–As bond lengths are 2.31 Å. As3- is bonded in a 8-coordinate geometry to two equivalent K1+, two equivalent Ba2+, and four equivalent Fe+2.25+ atoms.
DOI: 10.17188/1742770
title: Materials Data on Na2Fe3(PO4)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1742772
title: Materials Data on Li5Fe5(SbO6)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: 10.17188/1742773
title: Materials Data on PrUS2 by Materials Project

description: UPrS2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. U is bonded to six equivalent S atoms to form US6 octahedra that share corners with six equivalent PrS6 octahedra, edges with six equivalent US6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All U–S bond lengths are 2.76 Å. Pr is bonded to six equivalent S atoms to form PrS6 octahedra that share corners with six equivalent US6 octahedra, edges with six equivalent US6 octahedra, and edges with six equivalent PrS6 octahedra. The corner-sharing octahedral tilt angles are 4°. All Pr–S bond lengths are 2.89 Å. S is bonded to three equivalent U and three equivalent Pr atoms to form a mixture of edge and corner-sharing SPr3U3 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1742774
title: Materials Data on Sr2I2F by Materials Project

description: Sr2I2F is Cyanogen Chloride-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is zero-dimensional and consists of one Sr2I2F cluster. Sr is bonded in a linear geometry to one I and one F atom. The Sr–I bond length is 2.94 Å. The Sr–F bond length is 2.30 Å. I is bonded in a single-bond geometry to one Sr atom. F is bonded in a linear geometry to two equivalent Sr atoms.
DOI: 10.17188/1742775
title: Materials Data on Mg2TiMo3S8 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: 10.17188/1742777
title: Materials Data on BaCo2(AsO4)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: 10.17188/1742778
title: Materials Data on SrMg by Materials Project

description: SrMg crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one SrMg sheet oriented in the (0, 0, 1) direction. Sr is bonded in a 12-coordinate geometry to three equivalent Mg atoms. All Sr–Mg bond lengths are 3.61 Å. Mg is bonded to three equivalent Sr and three equivalent Mg atoms to form distorted edge-sharing MgSr3Mg3 pentagonal pyramids. All Mg–Mg bond lengths are 3.11 Å.
DOI: 10.17188/1742779
title: Materials Data on Li6TiNi7O16 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: 10.17188/1742780
title: Materials Data on Li3V3P8O29 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: 10.17188/1742781
title: Materials Data on MgSb2 by Materials Project

description: MgSb2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Mg2+ is bonded in a 9-coordinate geometry to nine Sb1- atoms. There are a spread of Mg–Sb bond distances ranging from 3.06–3.47 Å. There are two inequivalent Sb1- sites. In the first Sb1- site, Sb1- is bonded in a 10-coordinate geometry to five equivalent Mg2+ atoms. In the second Sb1- site, Sb1- is bonded in a 7-coordinate geometry to four equivalent Mg2+ and three equivalent Sb1- atoms. There are one shorter (3.06 Å) and two longer (3.20 Å) Sb–Sb bond lengths.
DOI: 10.17188/1742782
title: Materials Data on CeLuMg2 by Materials Project

description: Mg2LuCe is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a body-centered cubic geometry to four equivalent Lu and four equivalent Ce atoms. All Mg–Lu bond lengths are 3.27 Å. All Mg–Ce bond lengths are 3.27 Å. Lu is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Ce atoms. All Lu–Ce bond lengths are 3.78 Å. Ce is bonded in a distorted body-centered cubic geometry to eight equivalent Mg and six equivalent Lu atoms.
DOI: 10.17188/1742784
title: Materials Data on Pr3AsBr3 by Materials Project

description: Pr3AsBr3 crystallizes in the cubic I4_132 space group. The structure is three-dimensional. Pr is bonded to two equivalent As and four equivalent Br atoms to form a mixture of edge and corner-sharing PrAs2Br4 octahedra. The corner-sharing octahedra tilt angles range from 4–6°. Both Pr–As bond lengths are 2.89 Å. There are two shorter (3.09 Å) and two longer (3.16 Å) Pr–Br bond lengths. As is bonded to six equivalent Pr atoms to form edge-sharing AsPr6 octahedra. Br is bonded in a rectangular see-saw-like geometry to four equivalent Pr atoms.
DOI: 10.17188/1742785
title: Materials Data on LuSnIr by Materials Project

description: LuIrSn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Lu is bonded in a 11-coordinate geometry to five Ir and six equivalent Sn atoms. There are four shorter (2.98 Å) and one longer (3.03 Å) Lu–Ir bond lengths. There are two shorter (3.14 Å) and four longer (3.27 Å) Lu–Sn bond lengths. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 9-coordinate geometry to three equivalent Lu and six equivalent Sn atoms. All Ir–Sn bond lengths are 2.75 Å. In the second Ir site, Ir is bonded in a 9-coordinate geometry to six equivalent Lu and three equivalent Sn atoms. All Ir–Sn bond lengths are 2.80 Å. Sn is bonded in a 10-coordinate geometry to six equivalent Lu and four Ir atoms.
DOI: 10.17188/1742786
title: Materials Data on Sb2O3 by Materials Project

description: Sb2O3 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to three O2- atoms. There are two shorter (2.01 Å) and one longer (2.04 Å) Sb–O bond lengths. In the second Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are two shorter (2.01 Å) and one longer (2.05 Å) Sb–O bond lengths. In the third Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.67 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.00–2.71 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Sb3+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Sb3+ atoms. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to two Sb3+ atoms.
DOI: 10.17188/1742787
title: Materials Data on SrCo6O11 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: 10.17188/1742788
title: Materials Data on Dy7(TePd)2 by Materials Project

description: Dy7(PdTe)2 crystallizes in the orthorhombic Imm2 space group. The structure is three-dimensional. there are four inequivalent Dy sites. In the first Dy site, Dy is bonded in a 4-coordinate geometry to two equivalent Pd and two equivalent Te atoms. Both Dy–Pd bond lengths are 2.94 Å. Both Dy–Te bond lengths are 3.16 Å. In the second Dy site, Dy is bonded in a 3-coordinate geometry to three Te atoms. There are two shorter (3.22 Å) and one longer (3.28 Å) Dy–Te bond lengths. In the third Dy site, Dy is bonded in a 5-coordinate geometry to two equivalent Pd and three Te atoms. Both Dy–Pd bond lengths are 2.90 Å. There are one shorter (3.14 Å) and two longer (3.20 Å) Dy–Te bond lengths. In the fourth Dy site, Dy is bonded in a 4-coordinate geometry to three equivalent Pd and one Te atom. There are two shorter (2.87 Å) and one longer (3.21 Å) Dy–Pd bond lengths. The Dy–Te bond length is 3.20 Å. Pd is bonded in a 7-coordinate geometry to seven Dy atoms. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 8-coordinate geometry to eight Dy atoms. In the second Te site, Te is bonded in a 7-coordinate geometry to seven Dy atoms.
DOI: 10.17188/1742789
title: Materials Data on CdSnAs2 by Materials Project

description: CdSnAs2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Cd2+ is bonded to six equivalent As3- atoms to form CdAs6 octahedra that share corners with six equivalent SnAs6 octahedra, edges with six equivalent CdAs6 octahedra, and edges with six equivalent SnAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–As bond lengths are 2.87 Å. Sn4+ is bonded to six equivalent As3- atoms to form SnAs6 octahedra that share corners with six equivalent CdAs6 octahedra, edges with six equivalent CdAs6 octahedra, and edges with six equivalent SnAs6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Sn–As bond lengths are 2.86 Å. As3- is bonded to three equivalent Cd2+ and three equivalent Sn4+ atoms to form a mixture of corner and edge-sharing AsCd3Sn3 octahedra. The corner-sharing octahedral tilt angles are 0°.