cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1278038
title: Materials Data on Gd6C3Cl5 by Materials Project

description: Gd6C3Cl5 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Gd sites. In the first Gd site, Gd is bonded to two equivalent C and four Cl atoms to form a mixture of edge and corner-sharing GdC2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. Both Gd–C bond lengths are 2.46 Å. There are a spread of Gd–Cl bond distances ranging from 2.69–2.93 Å. In the second Gd site, Gd is bonded to three C and three Cl atoms to form a mixture of edge and corner-sharing GdC3Cl3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are two shorter (2.51 Å) and one longer (2.56 Å) Gd–C bond lengths. There are one shorter (2.84 Å) and two longer (2.86 Å) Gd–Cl bond lengths. In the third Gd site, Gd is bonded to four C and two equivalent Cl atoms to form a mixture of edge and corner-sharing GdC4Cl2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. There are a spread of Gd–C bond distances ranging from 2.58–2.70 Å. Both Gd–Cl bond lengths are 2.90 Å. There are two inequivalent C sites. In the first C site, C is bonded to six Gd atoms to form a mixture of edge and corner-sharing CGd6 octahedra. The corner-sharing octahedral tilt angles are 9°. In the second C site, C is bonded to six Gd atoms to form a mixture of edge and corner-sharing CGd6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are three inequivalent Cl sites. In the first Cl site, Cl is bonded in a distorted rectangular see-saw-like geometry to four Gd atoms. In the second Cl site, Cl is bonded in a 3-coordinate geometry to three Gd atoms. In the third Cl site, Cl is bonded in a square co-planar geometry to four equivalent Gd atoms.
DOI: 10.17188/1278039
title: Materials Data on Tl2Pt(CN)4 by Materials Project

description: PtTl2(CN)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Pt2+ is bonded in a distorted octahedral geometry to two equivalent Tl1+ and four C2+ atoms. Both Pt–Tl bond lengths are 3.14 Å. All Pt–C bond lengths are 2.00 Å. Tl1+ is bonded to one Pt2+ and five N3- atoms to form a mixture of distorted edge and corner-sharing TlPtN5 octahedra. The corner-sharing octahedra tilt angles range from 0–69°. There are a spread of Tl–N bond distances ranging from 2.80–3.03 Å. There are two inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.18 Å. In the second C2+ site, C2+ is bonded in a single-bond geometry to one Pt2+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted single-bond geometry to two equivalent Tl1+ and one C2+ atom. In the second N3- site, N3- is bonded in a distorted single-bond geometry to three equivalent Tl1+ and one C2+ atom.
DOI: 10.17188/1278040
title: Materials Data on RbLiSO4 by Materials Project

description: RbLiSO4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Rb–O bond distances ranging from 2.92–3.50 Å. Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. S6+ is bonded to four O2- atoms to form SO4 tetrahedra that share corners with four equivalent LiO4 tetrahedra. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Rb1+, one Li1+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Li1+, and one S6+ atom. In the third O2- site, O2- is bonded in a linear geometry to three equivalent Rb1+, one Li1+, and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three equivalent Rb1+, one Li1+, and one S6+ atom.
DOI: 10.17188/1278041
title: Materials Data on Cs5Nb2S4Cl9 by Materials Project

description: Cs5Nb2S4Cl9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to two equivalent S1- and eight Cl1- atoms. Both Cs–S bond lengths are 3.86 Å. There are a spread of Cs–Cl bond distances ranging from 3.46–3.76 Å. In the second Cs1+ site, Cs1+ is bonded to six Cl1- atoms to form corner-sharing CsCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.43 Å) and two longer (3.70 Å) Cs–Cl bond lengths. Nb4+ is bonded in a 8-coordinate geometry to four equivalent S1- and four Cl1- atoms. All Nb–S bond lengths are 2.52 Å. There are two shorter (2.56 Å) and two longer (2.65 Å) Nb–Cl bond lengths. S1- is bonded in a 7-coordinate geometry to two equivalent Cs1+, two equivalent Nb4+, one S1-, and two equivalent Cl1- atoms. The S–S bond length is 1.99 Å. Both S–Cl bond lengths are 3.20 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one Nb4+ atom. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to four Cs1+, one Nb4+, and two equivalent S1- atoms. In the third Cl1- site, Cl1- is bonded to six Cs1+ atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1278042
title: Materials Data on PrInAu by Materials Project

description: PrAuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Pr is bonded in a 11-coordinate geometry to five Au and six equivalent In atoms. There are four shorter (3.19 Å) and one longer (3.24 Å) Pr–Au bond lengths. There are two shorter (3.40 Å) and four longer (3.55 Å) Pr–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent In atoms. All Au–In bond lengths are 2.90 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Pr and three equivalent In atoms. All Au–In bond lengths are 3.00 Å. In is bonded in a 4-coordinate geometry to six equivalent Pr and four Au atoms.
DOI: 10.17188/1278043
title: Materials Data on YInAu by Materials Project

description: YAuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Y is bonded in a 11-coordinate geometry to five Au and six equivalent In atoms. There are four shorter (3.10 Å) and one longer (3.14 Å) Y–Au bond lengths. There are two shorter (3.29 Å) and four longer (3.42 Å) Y–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Y and six equivalent In atoms. All Au–In bond lengths are 2.85 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Y and three equivalent In atoms. All Au–In bond lengths are 2.91 Å. In is bonded in a 4-coordinate geometry to six equivalent Y and four Au atoms.
DOI: 10.17188/1278044
title: Materials Data on TlMo2Cl7O2 (SG:59) 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: 10.17188/1278045
title: Materials Data on TiInAu2 by Materials Project

description: TiAu2In is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Ti is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Ti–Au bond lengths are 2.89 Å. Au is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent In atoms. All Au–In bond lengths are 2.89 Å. In is bonded in a body-centered cubic geometry to eight equivalent Au atoms.
DOI: 10.17188/1278046
title: Materials Data on SmInAu by Materials Project

description: SmAuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Sm is bonded in a 11-coordinate geometry to five Au and six equivalent In atoms. There are four shorter (3.14 Å) and one longer (3.21 Å) Sm–Au bond lengths. There are two shorter (3.34 Å) and four longer (3.49 Å) Sm–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Sm and six equivalent In atoms. All Au–In bond lengths are 2.87 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent In atoms. All Au–In bond lengths are 2.96 Å. In is bonded in a 4-coordinate geometry to six equivalent Sm and four Au atoms.
DOI: 10.17188/1278047
title: Materials Data on NdInAu by Materials Project

description: NdAuIn crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Nd is bonded in a 11-coordinate geometry to five Au and six equivalent In atoms. There are four shorter (3.17 Å) and one longer (3.24 Å) Nd–Au bond lengths. There are two shorter (3.38 Å) and four longer (3.53 Å) Nd–In bond lengths. There are two inequivalent Au sites. In the first Au site, Au is bonded in a 9-coordinate geometry to three equivalent Nd and six equivalent In atoms. All Au–In bond lengths are 2.89 Å. In the second Au site, Au is bonded in a 9-coordinate geometry to six equivalent Nd and three equivalent In atoms. All Au–In bond lengths are 2.99 Å. In is bonded in a 4-coordinate geometry to six equivalent Nd and four Au atoms.
DOI: 10.17188/1278048
title: Materials Data on AgHgAsS3 by Materials Project

description: AgHgAsS3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. Ag1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Ag–S bond distances ranging from 2.55–2.88 Å. Hg2+ is bonded to four S2- atoms to form corner-sharing HgS4 tetrahedra. There are a spread of Hg–S bond distances ranging from 2.52–2.79 Å. As3+ is bonded in a 4-coordinate geometry to three S2- atoms. There are a spread of As–S bond distances ranging from 2.28–2.33 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent Ag1+, one Hg2+, and one As3+ atom to form corner-sharing SAg2HgAs tetrahedra. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ag1+, two equivalent Hg2+, and one As3+ atom. In the third S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Ag1+, one Hg2+, and one As3+ atom.
DOI: 10.17188/1278049
title: Materials Data on P3Rh4 by Materials Project

description: Rh4P3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Rh–P bond distances ranging from 2.36–2.48 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Rh–P bond distances ranging from 2.29–2.62 Å. In the third Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Rh–P bond distances ranging from 2.30–2.47 Å. In the fourth Rh site, Rh is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Rh–P bond distances ranging from 2.28–2.55 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 7-coordinate geometry to seven Rh atoms. In the second P site, P is bonded in a 7-coordinate geometry to seven Rh atoms. In the third P site, P is bonded in a 6-coordinate geometry to six Rh atoms.
DOI: 10.17188/1278050
title: Materials Data on YPbAu by Materials Project

description: YAuPb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Y is bonded to four equivalent Au and six equivalent Pb atoms to form a mixture of distorted corner and face-sharing YPb6Au4 tetrahedra. All Y–Au bond lengths are 2.97 Å. All Y–Pb bond lengths are 3.43 Å. Au is bonded in a body-centered cubic geometry to four equivalent Y and four equivalent Pb atoms. All Au–Pb bond lengths are 2.97 Å. Pb is bonded in a distorted q6 geometry to six equivalent Y and four equivalent Au atoms.
DOI: 10.17188/1278051
title: Materials Data on AgPb2Br5 by Materials Project

description: AgPb2Br5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ag1+ is bonded to six Br1- atoms to form corner-sharing AgBr6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Ag–Br bond distances ranging from 2.83–2.93 Å. Pb2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Pb–Br bond distances ranging from 2.99–3.54 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 5-coordinate geometry to two equivalent Ag1+ and three equivalent Pb2+ atoms. In the second Br1- site, Br1- is bonded to four equivalent Pb2+ atoms to form distorted edge-sharing BrPb4 trigonal pyramids. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to one Ag1+ and three equivalent Pb2+ atoms.
DOI: 10.17188/1278052
title: Materials Data on Gd3(CuGe)4 by Materials Project

description: Gd3Cu4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Gd sites. In the first Gd site, Gd is bonded in a 12-coordinate geometry to six equivalent Cu and six Ge atoms. There are four shorter (3.03 Å) and two longer (3.10 Å) Gd–Cu bond lengths. There are two shorter (3.03 Å) and four longer (3.10 Å) Gd–Ge bond lengths. In the second Gd site, Gd is bonded to six Ge atoms to form distorted edge-sharing GdGe6 octahedra. There are four shorter (2.97 Å) and two longer (3.05 Å) Gd–Ge bond lengths. Cu is bonded in a 12-coordinate geometry to three equivalent Gd, one Cu, and four Ge atoms. The Cu–Cu bond length is 2.53 Å. There are a spread of Cu–Ge bond distances ranging from 2.52–2.64 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Gd, two equivalent Cu, and one Ge atom. The Ge–Ge bond length is 2.55 Å. In the second Ge site, Ge is bonded in a 9-coordinate geometry to three Gd and six equivalent Cu atoms.
DOI: 10.17188/1278053
title: Materials Data on Tl7Sb2 by Materials Project

description: Tl7Sb2 crystallizes in the cubic Im-3m space group. The structure is three-dimensional and consists of two Tl7Sb2 frameworks. there are three inequivalent Tl sites. In the first Tl site, Tl is bonded in a distorted L-shaped geometry to two equivalent Sb atoms. Both Tl–Sb bond lengths are 3.40 Å. In the second Tl site, Tl is bonded in a 3-coordinate geometry to one Tl and three equivalent Sb atoms. The Tl–Tl bond length is 3.49 Å. All Tl–Sb bond lengths are 3.32 Å. In the third Tl site, Tl is bonded in a body-centered cubic geometry to eight equivalent Tl atoms. Sb is bonded in a body-centered cubic geometry to eight Tl atoms.
DOI: 10.17188/1278054
title: Materials Data on La2Ge5Ir3 by Materials Project

description: La2Ir3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to seven Ir and ten Ge atoms. There are a spread of La–Ir bond distances ranging from 3.22–3.56 Å. There are a spread of La–Ge bond distances ranging from 3.06–3.38 Å. There are two inequivalent Ir sites. In the first Ir site, Ir is bonded in a 6-coordinate geometry to four equivalent La and six Ge atoms. There are four shorter (2.56 Å) and two longer (2.76 Å) Ir–Ge bond lengths. In the second Ir site, Ir is bonded in a 10-coordinate geometry to five equivalent La and five Ge atoms. There are a spread of Ir–Ge bond distances ranging from 2.45–2.56 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent La, three Ir, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to four equivalent La and four equivalent Ir atoms. In the third Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent La, three Ir, and two equivalent Ge atoms.
DOI: 10.17188/1278055
title: Materials Data on Eu3Ag2 by Materials Project

description: Eu3Ag2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a 6-coordinate geometry to six equivalent Ag atoms. There are two shorter (3.38 Å) and four longer (3.39 Å) Eu–Ag bond lengths. In the second Eu site, Eu is bonded in a square co-planar geometry to four equivalent Ag atoms. All Eu–Ag bond lengths are 3.39 Å. Ag is bonded in a 9-coordinate geometry to eight Eu and one Ag atom. The Ag–Ag bond length is 2.97 Å.
DOI: 10.17188/1278056
title: Materials Data on CdCN2 by Materials Project

description: CdCN2 crystallizes in the trigonal R3m space group. The structure is two-dimensional and consists of three hydrogen cyanide molecules and three CdN sheets oriented in the (0, 0, 1) direction. In each CdN sheet, Cd2+ is bonded in a trigonal non-coplanar geometry to three equivalent N3- atoms. All Cd–N bond lengths are 2.27 Å. N3- is bonded in a trigonal non-coplanar geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1278057
title: Materials Data on LaSc3(BO3)4 by Materials Project

description: LaSc3(BO3)4 is Calcite-derived structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.50 Å. There are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.06–2.16 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form edge-sharing ScO6 octahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.39 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Sc3+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+, one Sc3+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Sc3+ and one B3+ atom.
DOI: 10.17188/1278058
title: Materials Data on Cs2NaCoF6 (SG:166) 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: 10.17188/1278059
title: Materials Data on Y6Pb8OF32 by Materials Project

description: Y6Pb8OF32 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Y–F bond distances ranging from 2.23–2.37 Å. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 8-coordinate geometry to one O2- and seven F1- atoms. The Pb–O bond length is 2.69 Å. There are a spread of Pb–F bond distances ranging from 2.50–2.86 Å. In the second Pb2+ site, Pb2+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of Pb–F bond distances ranging from 2.48–3.03 Å. O2- is bonded in a 6-coordinate geometry to six equivalent Pb2+ and eight F1- atoms. There are six shorter (2.79 Å) and two longer (2.86 Å) O–F bond lengths. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a 4-coordinate geometry to one Y3+ and three Pb2+ atoms. In the second F1- site, F1- is bonded in a 4-coordinate geometry to one Y3+, three equivalent Pb2+, and one O2- atom. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ atoms. In the fourth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two Pb2+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent Y3+ and one Pb2+ atom. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to four Pb2+ and one O2- atom.
DOI: 10.17188/1278060
title: Materials Data on La2Ge5Ru3 by Materials Project

description: La2Ru3Ge5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. La is bonded in a 1-coordinate geometry to six Ru and ten Ge atoms. There are a spread of La–Ru bond distances ranging from 3.27–3.53 Å. There are a spread of La–Ge bond distances ranging from 3.04–3.49 Å. There are two inequivalent Ru sites. In the first Ru site, Ru is bonded in a 6-coordinate geometry to four equivalent La and six Ge atoms. There are four shorter (2.54 Å) and two longer (2.67 Å) Ru–Ge bond lengths. In the second Ru site, Ru is bonded in a 9-coordinate geometry to four equivalent La and five Ge atoms. There are a spread of Ru–Ge bond distances ranging from 2.48–2.54 Å. There are three inequivalent Ge sites. In the first Ge site, Ge is bonded in a 6-coordinate geometry to four equivalent La, three Ru, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.71 Å. In the second Ge site, Ge is bonded in a 11-coordinate geometry to four equivalent La, three Ru, and four Ge atoms. Both Ge–Ge bond lengths are 2.98 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent La and four equivalent Ru atoms.
DOI: 10.17188/1278061
title: Materials Data on Si4Mo2P4O23 (SG: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: 10.17188/1278062
title: Materials Data on K3Co(CN)6 by Materials Project

description: K3Co(CN)6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two cobalt molecules and one K(CN)2 framework. In the K(CN)2 framework, there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of K–N bond distances ranging from 2.89–3.44 Å. In the second K1+ site, K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.86–2.98 Å. There are three inequivalent C+2.33+ sites. In the first C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the second C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. In the third C+2.33+ site, C+2.33+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.18 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 1-coordinate geometry to three K1+ and one C+2.33+ atom. In the second N3- site, N3- is bonded in a 4-coordinate geometry to three K1+ and one C+2.33+ atom. In the third N3- site, N3- is bonded in a distorted single-bond geometry to four K1+ and one C+2.33+ atom.