cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1316798
title: Materials Data on LaTcN3 by Materials Project

description: LaTcN3 crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. La3+ is bonded in a distorted body-centered cubic geometry to eight N3- atoms. There are a spread of La–N bond distances ranging from 2.61–3.03 Å. Tc6+ is bonded in a rectangular see-saw-like geometry to four N3- atoms. There are a spread of Tc–N bond distances ranging from 1.85–2.20 Å. There are four inequivalent N3- sites. In the first N3- site, N3- is bonded in a rectangular see-saw-like geometry to two equivalent La3+, one Tc6+, and one N3- atom. The N–N bond length is 1.25 Å. In the second N3- site, N3- is bonded in a 1-coordinate geometry to two equivalent La3+, one Tc6+, and one N3- atom. In the third N3- site, N3- is bonded to four equivalent La3+ and two equivalent Tc6+ atoms to form a mixture of distorted face, edge, and corner-sharing NLa4Tc2 octahedra. The corner-sharing octahedral tilt angles are 61°. In the fourth N3- site, N3- is bonded to four equivalent La3+ and two equivalent Tc6+ atoms to form a mixture of face, edge, and corner-sharing NLa4Tc2 octahedra. The corner-sharing octahedral tilt angles are 61°.
DOI: 10.17188/1316799
title: Materials Data on YWN3 by Materials Project

description: YWN3 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are a spread of Y–N bond distances ranging from 2.33–2.69 Å. W6+ is bonded in a 5-coordinate geometry to five N3- atoms. There are a spread of W–N bond distances ranging from 1.82–2.40 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four equivalent Y3+ and one W6+ atom. In the second N3- site, N3- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Y3+ and two equivalent W6+ atoms. In the third N3- site, N3- is bonded to two equivalent Y3+ and two equivalent W6+ atoms to form distorted corner-sharing NY2W2 trigonal pyramids.
DOI: 10.17188/1316800
title: Materials Data on LaWN3 by Materials Project

description: LaWN3 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. La3+ is bonded in a 12-coordinate geometry to nine equivalent N3- atoms. There are three shorter (2.56 Å) and six longer (2.84 Å) La–N bond lengths. W6+ is bonded to six equivalent N3- atoms to form corner-sharing WN6 octahedra. The corner-sharing octahedral tilt angles are 17°. All W–N bond lengths are 2.03 Å. N3- is bonded in a 5-coordinate geometry to three equivalent La3+ and two equivalent W6+ atoms.
DOI: 10.17188/1316801
title: Materials Data on B2(CN2)3 by Materials Project

description: B2(CN2)3 crystallizes in the monoclinic C2/m space group. The structure is one-dimensional and consists of two B2(CN2)3 ribbons oriented in the (0, 1, 0) direction. B3+ is bonded in a trigonal planar geometry to three N3- atoms. There is one shorter (1.39 Å) and two longer (1.52 Å) B–N bond length. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.17 Å) and one longer (1.35 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.20 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to two equivalent B3+ and one C4+ atom. In the second N3- site, N3- is bonded in a linear geometry to one B3+ and one C4+ atom. In the third N3- site, N3- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1316802
title: Materials Data on B2(CN2)3 by Materials Project

description: B2(CN2)3 crystallizes in the trigonal R32 space group. The structure is two-dimensional and consists of three B2(CN2)3 sheets oriented in the (0, 0, 1) direction. B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 1.44 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.22 Å. N3- is bonded in a bent 150 degrees geometry to one B3+ and one C4+ atom.
DOI: 10.17188/1316803
title: Materials Data on B2(CN2)3 by Materials Project

description: B2(CN2)3 crystallizes in the trigonal R-3c space group. The structure is two-dimensional and consists of six B2(CN2)3 sheets oriented in the (0, 0, 1) direction. B3+ is bonded in a trigonal planar geometry to three equivalent N3- atoms. All B–N bond lengths are 1.43 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.22 Å. N3- is bonded in a bent 150 degrees geometry to one B3+ and one C4+ atom.
DOI: 10.17188/1316804
title: Materials Data on B2(CN2)3 by Materials Project

description: B2(CN2)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.44–1.49 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of B–N bond distances ranging from 1.40–1.45 Å. There are three inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted see-saw-like geometry to four N3- atoms. There are a spread of C–N bond distances ranging from 1.46–1.54 Å. In the second C4+ site, C4+ is bonded to four N3- atoms to form corner-sharing CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.45–1.61 Å. In the third C4+ site, C4+ is bonded to four N3- atoms to form corner-sharing CN4 tetrahedra. There are a spread of C–N bond distances ranging from 1.45–1.62 Å. There are six inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal planar geometry to one B3+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one B3+ and two C4+ atoms. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one B3+ and two C4+ atoms. In the fourth N3- site, N3- is bonded in a distorted trigonal planar geometry to one B3+ and two equivalent C4+ atoms. In the fifth N3- site, N3- is bonded in a distorted trigonal planar geometry to one B3+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a distorted trigonal planar geometry to one B3+ and two equivalent C4+ atoms.
DOI: 10.17188/1316806
title: Materials Data on B2(CN2)3 by Materials Project

description: B2(CN2)3 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two B2(CN2)3 sheets oriented in the (0, 0, 1) direction. B3+ is bonded in a trigonal planar geometry to three N3- atoms. All B–N bond lengths are 1.43 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.22 Å. In the second C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. Both C–N bond lengths are 1.22 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a bent 150 degrees geometry to one B3+ and one C4+ atom. In the second N3- site, N3- is bonded in a bent 150 degrees geometry to one B3+ and one C4+ atom. In the third N3- site, N3- is bonded in a bent 150 degrees geometry to one B3+ and one C4+ atom.
DOI: 10.17188/1316807
title: Materials Data on LaWN3 by Materials Project

description: LaWN3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (2.51 Å) and four longer (2.85 Å) La–N bond lengths. W6+ is bonded in a 5-coordinate geometry to five N3- atoms. There is one shorter (1.81 Å) and four longer (2.01 Å) W–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent La3+ and two equivalent W6+ atoms to form a mixture of distorted edge and corner-sharing NLa2W2 trigonal pyramids. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent La3+ and one W6+ atom.
DOI: 10.17188/1316808
title: Materials Data on Tc2P3 by Materials Project

description: Tc2P3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Tc+0.50+ sites. In the first Tc+0.50+ site, Tc+0.50+ is bonded to six P+0.33- atoms to form a mixture of distorted face, edge, and corner-sharing TcP6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Tc–P bond distances ranging from 2.33–2.75 Å. In the second Tc+0.50+ site, Tc+0.50+ is bonded to six P+0.33- atoms to form a mixture of distorted face, edge, and corner-sharing TcP6 octahedra. The corner-sharing octahedra tilt angles range from 43–57°. There are a spread of Tc–P bond distances ranging from 2.30–2.71 Å. In the third Tc+0.50+ site, Tc+0.50+ is bonded to six P+0.33- atoms to form a mixture of face, edge, and corner-sharing TcP6 octahedra. The corner-sharing octahedra tilt angles range from 43–60°. There are a spread of Tc–P bond distances ranging from 2.35–2.45 Å. In the fourth Tc+0.50+ site, Tc+0.50+ is bonded to six P+0.33- atoms to form a mixture of face, edge, and corner-sharing TcP6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are a spread of Tc–P bond distances ranging from 2.35–2.47 Å. There are six inequivalent P+0.33- sites. In the first P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one P+0.33- atom. The P–P bond length is 2.24 Å. In the second P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one P+0.33- atom. In the third P+0.33- site, P+0.33- is bonded in a distorted rectangular see-saw-like geometry to four Tc+0.50+ atoms. In the fourth P+0.33- site, P+0.33- is bonded in a 4-coordinate geometry to four Tc+0.50+ atoms. In the fifth P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one P+0.33- atom. The P–P bond length is 2.42 Å. In the sixth P+0.33- site, P+0.33- is bonded in a 5-coordinate geometry to four Tc+0.50+ and one P+0.33- atom. The P–P bond length is 2.39 Å.
DOI: 10.17188/1316809
title: Materials Data on Na2LiNF6 by Materials Project

description: Na2LiNF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Na1+ is bonded to twelve equivalent F1- atoms to form NaF12 cuboctahedra that share corners with twelve equivalent NaF12 cuboctahedra, faces with six equivalent NaF12 cuboctahedra, faces with four equivalent LiF6 octahedra, and faces with four equivalent NF6 octahedra. All Na–F bond lengths are 2.68 Å. Li1+ is bonded to six equivalent F1- atoms to form LiF6 octahedra that share corners with six equivalent NF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–F bond lengths are 1.98 Å. N3+ is bonded to six equivalent F1- atoms to form NF6 octahedra that share corners with six equivalent LiF6 octahedra and faces with eight equivalent NaF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All N–F bond lengths are 1.81 Å. F1- is bonded in a distorted linear geometry to four equivalent Na1+, one Li1+, and one N3+ atom.
DOI: 10.17188/1316810
title: Materials Data on Cs2AsBrCl6 by Materials Project

description: Cs2AsBrCl6 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent AsCl6 octahedra, and faces with four equivalent BrCl6 octahedra. All Cs–Cl bond lengths are 3.92 Å. As5+ is bonded to six equivalent Cl1- atoms to form AsCl6 octahedra that share corners with six equivalent BrCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All As–Cl bond lengths are 2.36 Å. Br1- is bonded to six equivalent Cl1- atoms to form BrCl6 octahedra that share corners with six equivalent AsCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Br–Cl bond lengths are 3.15 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+, one As5+, and one Br1- atom.
DOI: 10.17188/1316811
title: Materials Data on LiTl2InCl6 by Materials Project

description: LiTl2InCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Cl1- atoms to form LiCl6 octahedra that share corners with six equivalent InCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Li–Cl bond lengths are 2.58 Å. Tl1+ is bonded to twelve equivalent Cl1- atoms to form TlCl12 cuboctahedra that share corners with twelve equivalent TlCl12 cuboctahedra, faces with six equivalent TlCl12 cuboctahedra, faces with four equivalent LiCl6 octahedra, and faces with four equivalent InCl6 octahedra. All Tl–Cl bond lengths are 3.62 Å. In3+ is bonded to six equivalent Cl1- atoms to form InCl6 octahedra that share corners with six equivalent LiCl6 octahedra and faces with eight equivalent TlCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–Cl bond lengths are 2.54 Å. Cl1- is bonded in a distorted linear geometry to one Li1+, four equivalent Tl1+, and one In3+ atom.
DOI: 10.17188/1316812
title: Materials Data on SrWN3 by Materials Project

description: SrWN3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Sr2+ is bonded in a 6-coordinate geometry to six N+2.67- atoms. There are a spread of Sr–N bond distances ranging from 2.59–2.78 Å. W6+ is bonded in a 5-coordinate geometry to five N+2.67- atoms. There are a spread of W–N bond distances ranging from 1.80–2.09 Å. There are three inequivalent N+2.67- sites. In the first N+2.67- site, N+2.67- is bonded to three equivalent Sr2+ and one W6+ atom to form distorted NSr3W trigonal pyramids that share corners with five equivalent NSr2WN tetrahedra, corners with six NSr3W trigonal pyramids, an edgeedge with one NSr2WN tetrahedra, and edges with three NSr3W trigonal pyramids. In the second N+2.67- site, N+2.67- is bonded to two equivalent Sr2+, one W6+, and one N+2.67- atom to form NSr2WN tetrahedra that share corners with two equivalent NSr2WN tetrahedra, corners with ten NSr3W trigonal pyramids, and an edgeedge with one NSr3W trigonal pyramid. The N–N bond length is 1.41 Å. In the third N+2.67- site, N+2.67- is bonded to one Sr2+ and three equivalent W6+ atoms to form distorted NSrW3 trigonal pyramids that share corners with five equivalent NSr2WN tetrahedra, corners with six NSr3W trigonal pyramids, and edges with three NSr3W trigonal pyramids.
DOI: 10.17188/1316813
title: Materials Data on Cs2NaSbCl6 by Materials Project

description: Cs2NaSbCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent SbCl6 octahedra. All Cs–Cl bond lengths are 3.88 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent SbCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.81 Å. Sb3+ is bonded to six equivalent Cl1- atoms to form SbCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sb–Cl bond lengths are 2.67 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Na1+, and one Sb3+ atom.
DOI: 10.17188/1316814
title: Materials Data on LaMoN3 by Materials Project

description: LaMoN3 crystallizes in the tetragonal P4mm space group. The structure is three-dimensional. La3+ is bonded in a 8-coordinate geometry to eight N3- atoms. There are four shorter (2.47 Å) and four longer (2.87 Å) La–N bond lengths. Mo6+ is bonded to five N3- atoms to form distorted corner-sharing MoN5 trigonal bipyramids. There is one shorter (1.78 Å) and four longer (2.02 Å) Mo–N bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent La3+ and two equivalent Mo6+ atoms to form a mixture of distorted edge and corner-sharing NLa2Mo2 tetrahedra. In the second N3- site, N3- is bonded in a distorted single-bond geometry to four equivalent La3+ and one Mo6+ atom.
DOI: 10.17188/1316815
title: Materials Data on Cs2ICl6F by Materials Project

description: Cs2ICl6F is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, faces with four equivalent ICl6 octahedra, and faces with four equivalent FCl6 octahedra. All Cs–Cl bond lengths are 3.77 Å. I5+ is bonded to six equivalent Cl1- atoms to form ICl6 octahedra that share corners with six equivalent FCl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All I–Cl bond lengths are 2.56 Å. Cl1- is bonded to four equivalent Cs1+, one I5+, and one F1- atom to form a mixture of distorted edge, face, and corner-sharing ClCs4IF octahedra. The corner-sharing octahedra tilt angles range from 0–60°. The Cl–F bond length is 2.77 Å. F1- is bonded to six equivalent Cl1- atoms to form FCl6 octahedra that share corners with six equivalent ICl6 octahedra and faces with eight equivalent CsCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1316816
title: Materials Data on Cs2SBrCl6 by Materials Project

description: Cs2SCl6Br crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one Cs2SCl6 framework. In the Cs2SCl6 framework, Cs1+ is bonded to twelve equivalent Cl1- atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent SCl6 octahedra. All Cs–Cl bond lengths are 3.84 Å. S1- is bonded to six equivalent Cl1- atoms to form SCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All S–Cl bond lengths are 2.34 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one S1- atom.
DOI: 10.17188/1316817
title: Materials Data on Rb2SBrCl6 by Materials Project

description: Rb2SCl6Br crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrobromic acid molecules and one Rb2SCl6 framework. In the Rb2SCl6 framework, Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, and faces with four equivalent SCl6 octahedra. All Rb–Cl bond lengths are 3.79 Å. S1- is bonded to six equivalent Cl1- atoms to form SCl6 octahedra that share faces with eight equivalent RbCl12 cuboctahedra. All S–Cl bond lengths are 2.34 Å. Cl1- is bonded in a distorted single-bond geometry to four equivalent Rb1+ and one S1- atom.
DOI: 10.17188/1316818
title: Materials Data on Cs2RbNF6 by Materials Project

description: Cs2RbNF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent F1- atoms to form distorted CsF12 cuboctahedra that share corners with twelve equivalent CsF12 cuboctahedra, faces with six equivalent CsF12 cuboctahedra, faces with four equivalent RbF6 octahedra, and faces with four equivalent NF6 octahedra. All Cs–F bond lengths are 3.26 Å. Rb1+ is bonded to six equivalent F1- atoms to form RbF6 octahedra that share corners with six equivalent NF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Rb–F bond lengths are 2.71 Å. N3+ is bonded to six equivalent F1- atoms to form NF6 octahedra that share corners with six equivalent RbF6 octahedra and faces with eight equivalent CsF12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All N–F bond lengths are 1.85 Å. F1- is bonded in a distorted linear geometry to four equivalent Cs1+, one Rb1+, and one N3+ atom.
DOI: 10.17188/1316819
title: Materials Data on Rb2NaBiCl6 by Materials Project

description: Rb2NaBiCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent NaCl6 octahedra, and faces with four equivalent BiCl6 octahedra. All Rb–Cl bond lengths are 3.87 Å. Na1+ is bonded to six equivalent Cl1- atoms to form NaCl6 octahedra that share corners with six equivalent BiCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Na–Cl bond lengths are 2.76 Å. Bi3+ is bonded to six equivalent Cl1- atoms to form BiCl6 octahedra that share corners with six equivalent NaCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Bi–Cl bond lengths are 2.71 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Na1+, and one Bi3+ atom.
DOI: 10.17188/1316820
title: Materials Data on Cs2SCl6F by Materials Project

description: (Cs2SCl6)2F2 crystallizes in the cubic Fm-3m space group. The structure is three-dimensional and consists of four hydrofluoric acid molecules and one Cs2SCl6 framework. In the Cs2SCl6 framework, Cs is bonded to twelve equivalent Cl atoms to form CsCl12 cuboctahedra that share corners with twelve equivalent CsCl12 cuboctahedra, faces with six equivalent CsCl12 cuboctahedra, and faces with four equivalent SCl6 octahedra. All Cs–Cl bond lengths are 3.66 Å. S is bonded to six equivalent Cl atoms to form SCl6 octahedra that share faces with eight equivalent CsCl12 cuboctahedra. All S–Cl bond lengths are 2.31 Å. Cl is bonded to four equivalent Cs and one S atom to form a mixture of distorted face, edge, and corner-sharing ClCs4S square pyramids.
DOI: 10.17188/1316821
title: Materials Data on Mg6Bi2PN by Materials Project

description: Mg6Bi2PN crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Mg is bonded in a distorted linear geometry to four equivalent Bi, one P, and one N atom. All Mg–Bi bond lengths are 3.31 Å. The Mg–P bond length is 2.52 Å. The Mg–N bond length is 2.15 Å. Bi is bonded to twelve equivalent Mg atoms to form BiMg12 cuboctahedra that share corners with twelve equivalent BiMg12 cuboctahedra, faces with six equivalent BiMg12 cuboctahedra, faces with four equivalent PMg6 octahedra, and faces with four equivalent NMg6 octahedra. P is bonded to six equivalent Mg atoms to form PMg6 octahedra that share corners with six equivalent NMg6 octahedra and faces with eight equivalent BiMg12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. N is bonded to six equivalent Mg atoms to form NMg6 octahedra that share corners with six equivalent PMg6 octahedra and faces with eight equivalent BiMg12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.