cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262650
title: Materials Data on Ba2CuWO6 by Materials Project

description: Ba2WCuO6 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with twelve equivalent BaO12 cuboctahedra, faces with six equivalent BaO12 cuboctahedra, faces with four equivalent WO6 octahedra, and faces with four equivalent CuO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.82–3.06 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with six equivalent CuO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There is two shorter (1.95 Å) and four longer (1.96 Å) W–O bond length. Cu2+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with six equivalent WO6 octahedra and faces with eight equivalent BaO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are four shorter (2.01 Å) and two longer (2.55 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one W6+, and one Cu2+ atom. In the second O2- site, O2- is bonded to four equivalent Ba2+, one W6+, and one Cu2+ atom to form a mixture of distorted edge and corner-sharing OBa4CuW octahedra. The corner-sharing octahedra tilt angles range from 0–12°.
DOI: 10.17188/1262651
title: Materials Data on Ce11O20 by Materials Project

description: Ce11O20 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Ce+3.64+ sites. In the first Ce+3.64+ site, Ce+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.32–2.66 Å. In the second Ce+3.64+ site, Ce+3.64+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Ce–O bond distances ranging from 2.34–2.56 Å. In the third Ce+3.64+ site, Ce+3.64+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.30–2.44 Å. In the fourth Ce+3.64+ site, Ce+3.64+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.30–2.55 Å. In the fifth Ce+3.64+ site, Ce+3.64+ is bonded to seven O2- atoms to form a mixture of distorted edge and corner-sharing CeO7 pentagonal bipyramids. There are a spread of Ce–O bond distances ranging from 2.31–2.41 Å. In the sixth Ce+3.64+ site, Ce+3.64+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ce–O bond distances ranging from 2.29–2.46 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the second O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the third O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the fourth O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the fifth O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the sixth O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the seventh O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of edge and corner-sharing OCe4 tetrahedra. In the eighth O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the ninth O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra. In the tenth O2- site, O2- is bonded to four Ce+3.64+ atoms to form a mixture of distorted edge and corner-sharing OCe4 tetrahedra.
DOI: 10.17188/1262652
title: Materials Data on Mn4N by Materials Project

description: Mn4N crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. there are two inequivalent Mn sites. In the first Mn site, Mn is bonded to twelve equivalent Mn atoms to form MnMn12 cuboctahedra that share corners with twelve equivalent MnMn12 cuboctahedra, faces with six equivalent MnMn12 cuboctahedra, and faces with eight equivalent NMn6 octahedra. All Mn–Mn bond lengths are 2.66 Å. In the second Mn site, Mn is bonded in a linear geometry to four equivalent Mn and two equivalent N atoms. Both Mn–N bond lengths are 1.88 Å. N is bonded to six equivalent Mn atoms to form NMn6 octahedra that share corners with six equivalent NMn6 octahedra and faces with eight equivalent MnMn12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1262653
title: Materials Data on Cr12P7 by Materials Project

description: Cr12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are four inequivalent Cr sites. In the first Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.33–2.37 Å. In the second Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.26–2.42 Å. In the third Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.33–2.49 Å. In the fourth Cr site, Cr is bonded in a 5-coordinate geometry to five P atoms. There are a spread of Cr–P bond distances ranging from 2.40–2.54 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 8-coordinate geometry to eight Cr atoms. In the third P site, P is bonded in a 8-coordinate geometry to eight Cr atoms.
DOI: 10.17188/1262654
title: Materials Data on Nb3Co2Si by Materials Project

description: Nb3Co2Si crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nb is bonded in a 6-coordinate geometry to four equivalent Co and two equivalent Si atoms. There are two shorter (2.68 Å) and two longer (2.75 Å) Nb–Co bond lengths. Both Nb–Si bond lengths are 2.77 Å. Co is bonded in a 12-coordinate geometry to six equivalent Nb, three equivalent Co, and three equivalent Si atoms. All Co–Co bond lengths are 2.61 Å. All Co–Si bond lengths are 2.42 Å. Si is bonded to six equivalent Nb and six equivalent Co atoms to form face-sharing SiNb6Co6 cuboctahedra.
DOI: 10.17188/1262655
title: Materials Data on Cr3IrN by Materials Project

description: Cr3IrN is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cr is bonded in a linear geometry to four equivalent Ir and two equivalent N atoms. All Cr–Ir bond lengths are 2.70 Å. Both Cr–N bond lengths are 1.91 Å. Ir is bonded to twelve equivalent Cr atoms to form IrCr12 cuboctahedra that share corners with twelve equivalent IrCr12 cuboctahedra, faces with six equivalent IrCr12 cuboctahedra, and faces with eight equivalent NCr6 octahedra. N is bonded to six equivalent Cr atoms to form NCr6 octahedra that share corners with six equivalent NCr6 octahedra and faces with eight equivalent IrCr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1262656
title: Materials Data on Cr3SiNi2 by Materials Project

description: Cr3Ni2Si crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Cr is bonded in a distorted linear geometry to four equivalent Ni and two equivalent Si atoms. There are two shorter (2.43 Å) and two longer (2.82 Å) Cr–Ni bond lengths. Both Cr–Si bond lengths are 2.80 Å. Ni is bonded to six equivalent Cr, three equivalent Ni, and three equivalent Si atoms to form distorted NiCr6Si3Ni3 cuboctahedra that share corners with three equivalent SiCr6Ni6 cuboctahedra, corners with six equivalent NiCr6Si3Ni3 cuboctahedra, faces with four equivalent SiCr6Ni6 cuboctahedra, and faces with nine equivalent NiCr6Si3Ni3 cuboctahedra. All Ni–Ni bond lengths are 2.48 Å. All Ni–Si bond lengths are 2.25 Å. Si is bonded to six equivalent Cr and six equivalent Ni atoms to form SiCr6Ni6 cuboctahedra that share corners with six equivalent NiCr6Si3Ni3 cuboctahedra, faces with six equivalent SiCr6Ni6 cuboctahedra, and faces with eight equivalent NiCr6Si3Ni3 cuboctahedra.
DOI: 10.17188/1262657
title: Materials Data on Ta2Cr4Si5 by Materials Project

description: Ta2Cr4Si5 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Ta4+ is bonded to six Si4- atoms to form TaSi6 octahedra that share corners with four equivalent TaSi6 octahedra, corners with six equivalent CrSi7 pentagonal bipyramids, edges with two equivalent TaSi6 octahedra, faces with two equivalent TaSi6 octahedra, and faces with four equivalent CrSi7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 39°. There are a spread of Ta–Si bond distances ranging from 2.57–2.65 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Cr–Si bond distances ranging from 2.30–2.84 Å. In the second Cr3+ site, Cr3+ is bonded to seven Si4- atoms to form CrSi7 pentagonal bipyramids that share corners with six equivalent TaSi6 octahedra, corners with six equivalent CrSi7 pentagonal bipyramids, edges with three equivalent CrSi7 pentagonal bipyramids, faces with four equivalent TaSi6 octahedra, and faces with two equivalent CrSi7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 39–55°. There are a spread of Cr–Si bond distances ranging from 2.53–2.86 Å. There are three inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to eight Cr3+ and two equivalent Si4- atoms. Both Si–Si bond lengths are 2.58 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to four equivalent Ta4+ and five Cr3+ atoms. In the third Si4- site, Si4- is bonded in a 8-coordinate geometry to two equivalent Ta4+, five Cr3+, and one Si4- atom. The Si–Si bond length is 2.37 Å.
DOI: 10.17188/1262658
title: Materials Data on CsFeS2 by Materials Project

description: CsFeS2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Cs–S bond distances ranging from 3.51–3.87 Å. Fe3+ is bonded to four S2- atoms to form edge-sharing FeS4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four equivalent Cs1+ and two equivalent Fe3+ atoms. In the second S2- site, S2- is bonded to four equivalent Cs1+ and two equivalent Fe3+ atoms to form a mixture of distorted corner and edge-sharing SCs4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 12–79°.
DOI: 10.17188/1262659
title: Materials Data on Cs2Zn3S4 by Materials Project

description: Cs2Zn3S4 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. Cs1+ is bonded in a distorted body-centered cubic geometry to eight equivalent S2- atoms. There are a spread of Cs–S bond distances ranging from 3.60–3.79 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.40 Å. In the second Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing ZnS4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.44 Å) Zn–S bond lengths. S2- is bonded in a 3-coordinate geometry to four equivalent Cs1+ and three Zn2+ atoms.
DOI: 10.17188/1262670
title: Materials Data on Cs2Te3 by Materials Project

description: Cs2Te3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Cs sites. In the first Cs site, Cs is bonded in a 8-coordinate geometry to eight Te atoms. There are a spread of Cs–Te bond distances ranging from 3.90–4.20 Å. In the second Cs site, Cs is bonded in a 7-coordinate geometry to seven Te atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.04 Å. There are two inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to three Cs and two equivalent Te atoms. Both Te–Te bond lengths are 2.83 Å. In the second Te site, Te is bonded to six Cs and one Te atom to form a mixture of distorted face, edge, and corner-sharing TeCs6Te pentagonal bipyramids.
DOI: 10.17188/1262671
title: Materials Data on Tb3CrSe6 by Materials Project

description: Tb3CrSe6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to seven Se2- atoms to form distorted TbSe7 pentagonal bipyramids that share a cornercorner with one CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, and edges with two equivalent TbSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 33°. There are a spread of Tb–Se bond distances ranging from 2.86–3.00 Å. In the second Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.92–3.06 Å. In the third Tb3+ site, Tb3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.91–3.28 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share edges with two equivalent CrSe6 octahedra and edges with four equivalent TbSe7 pentagonal bipyramids. There are two shorter (2.55 Å) and four longer (2.59 Å) Cr–Se bond lengths. In the second Cr3+ site, Cr3+ is bonded to six Se2- atoms to form CrSe6 octahedra that share corners with two equivalent TbSe7 pentagonal bipyramids and edges with two equivalent CrSe6 octahedra. There are two shorter (2.49 Å) and four longer (2.62 Å) Cr–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent Cr3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to three Tb3+ and two equivalent Cr3+ atoms. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to five Tb3+ atoms. In the fourth Se2- site, Se2- is bonded to three Tb3+ and one Cr3+ atom to form distorted SeTb3Cr trigonal pyramids that share corners with four SeTb5 trigonal bipyramids, corners with three equivalent SeTb3Cr trigonal pyramids, and a faceface with one SeTb5 trigonal bipyramid. In the fifth Se2- site, Se2- is bonded to five Tb3+ atoms to form distorted SeTb5 trigonal bipyramids that share corners with four equivalent SeTb4Cr trigonal bipyramids, corners with two equivalent SeTb3Cr trigonal pyramids, edges with three SeTb5 trigonal bipyramids, and a faceface with one SeTb3Cr trigonal pyramid. In the sixth Se2- site, Se2- is bonded to four Tb3+ and one Cr3+ atom to form distorted SeTb4Cr trigonal bipyramids that share corners with five SeTb5 trigonal bipyramids, corners with two equivalent SeTb3Cr trigonal pyramids, and edges with three SeTb5 trigonal bipyramids.
DOI: 10.17188/1262672
title: Materials Data on Rb3Ti3Te11 by Materials Project

description: Rb3Ti3Te11 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine Te+1.36- atoms. There are a spread of Rb–Te bond distances ranging from 3.73–4.26 Å. In the second Rb1+ site, Rb1+ is bonded in a 10-coordinate geometry to ten Te+1.36- atoms. There are a spread of Rb–Te bond distances ranging from 3.80–4.26 Å. In the third Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to twelve Te+1.36- atoms. There are a spread of Rb–Te bond distances ranging from 3.78–4.42 Å. There are three inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to seven Te+1.36- atoms to form TiTe7 pentagonal bipyramids that share a faceface with one TiTe6 octahedra and a faceface with one TiTe7 pentagonal bipyramid. There are a spread of Ti–Te bond distances ranging from 2.80–2.89 Å. In the second Ti4+ site, Ti4+ is bonded to six Te+1.36- atoms to form distorted face-sharing TiTe6 octahedra. There are a spread of Ti–Te bond distances ranging from 2.66–2.93 Å. In the third Ti4+ site, Ti4+ is bonded to seven Te+1.36- atoms to form TiTe7 pentagonal bipyramids that share a faceface with one TiTe6 octahedra and a faceface with one TiTe7 pentagonal bipyramid. There are a spread of Ti–Te bond distances ranging from 2.74–2.93 Å. There are eleven inequivalent Te+1.36- sites. In the first Te+1.36- site, Te+1.36- is bonded in a 6-coordinate geometry to two equivalent Rb1+ and two Ti4+ atoms. In the second Te+1.36- site, Te+1.36- is bonded in a 8-coordinate geometry to four Rb1+ and two Ti4+ atoms. In the third Te+1.36- site, Te+1.36- is bonded in a 4-coordinate geometry to three Rb1+ and one Ti4+ atom. In the fourth Te+1.36- site, Te+1.36- is bonded in a 3-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the fifth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two Rb1+ and two Ti4+ atoms. In the sixth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to two Rb1+, two Ti4+, and one Te+1.36- atom. The Te–Te bond length is 2.85 Å. In the seventh Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to three Rb1+ and two Ti4+ atoms. In the eighth Te+1.36- site, Te+1.36- is bonded in a 5-coordinate geometry to four Rb1+ and two Ti4+ atoms. In the ninth Te+1.36- site, Te+1.36- is bonded in a 5-coordinate geometry to three Rb1+ and two Ti4+ atoms. In the tenth Te+1.36- site, Te+1.36- is bonded in a 2-coordinate geometry to three Rb1+ and two Ti4+ atoms. In the eleventh Te+1.36- site, Te+1.36- is bonded in a 1-coordinate geometry to three Rb1+, one Ti4+, and one Te+1.36- atom.
DOI: 10.17188/1262674
title: Materials Data on Rb2NaMn(CN)6 by Materials Project

description: Rb2Na(CN)6Mn crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two mangan molecules and one Rb2Na(CN)6 framework. In the Rb2Na(CN)6 framework, Rb1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Rb–N bond distances ranging from 3.06–3.69 Å. Na1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.53–2.57 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to 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 N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ 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 2-coordinate geometry to two equivalent Rb1+, one Na1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 2-coordinate geometry to three equivalent Rb1+, one Na1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one Na1+, and one C2+ atom.
DOI: 10.17188/1262675
title: Materials Data on Cs2KFe(CN)6 by Materials Project

description: Cs2K(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Cs2K(CN)6 framework. In the Cs2K(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.86 Å. K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.85–2.89 Å. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to 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 N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ 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 two equivalent Cs1+, one K1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to three equivalent Cs1+, one K1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C2+ atom.
DOI: 10.17188/1262676
title: Materials Data on Cs2RbFe(CN)6 by Materials Project

description: Cs2Rb(CN)6Fe crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two iron molecules and one Cs2Rb(CN)6 framework. In the Cs2Rb(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to five N3- atoms. There are a spread of Cs–N bond distances ranging from 3.24–3.67 Å. Rb1+ is bonded in an octahedral geometry to six N3- atoms. There are four shorter (2.99 Å) and two longer (3.04 Å) Rb–N bond lengths. There are three inequivalent C2+ sites. In the first C2+ site, C2+ is bonded in a single-bond geometry to 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 N3- atom. The C–N bond length is 1.18 Å. In the third C2+ site, C2+ 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 two equivalent Cs1+, one Rb1+, and one C2+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to one Cs1+, one Rb1+, and one C2+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one Rb1+, and one C2+ atom.
DOI: 10.17188/1262677
title: Materials Data on Cs2KCo(CN)6 by Materials Project

description: Cs2K(CN)6Co crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two cobalt molecules and one Cs2K(CN)6 framework. In the Cs2K(CN)6 framework, Cs1+ is bonded in a 4-coordinate geometry to seven N3- atoms. There are a spread of Cs–N bond distances ranging from 3.25–3.84 Å. K1+ is bonded in an octahedral geometry to six N3- atoms. There are a spread of K–N bond distances ranging from 2.84–2.89 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 equivalent Cs1+, one K1+, and one C+2.33+ atom. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C+2.33+ atom. In the third N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent Cs1+, one K1+, and one C+2.33+ atom.