cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1187049
title: Materials Data on Cr3PdN by Materials Project

description: PdNCr3 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 Pd and two equivalent N atoms. All Cr–Pd bond lengths are 2.72 Å. Both Cr–N bond lengths are 1.92 Å. Pd is bonded to twelve equivalent Cr atoms to form PdCr12 cuboctahedra that share corners with twelve equivalent PdCr12 cuboctahedra, faces with six equivalent PdCr12 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 PdCr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187050
title: Materials Data on Cr3PtN by Materials Project

description: Cr3PtN 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 Pt and two equivalent N atoms. All Cr–Pt bond lengths are 2.72 Å. Both Cr–N bond lengths are 1.92 Å. Pt is bonded to twelve equivalent Cr atoms to form PtCr12 cuboctahedra that share corners with twelve equivalent PtCr12 cuboctahedra, faces with six equivalent PtCr12 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 PtCr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187051
title: Materials Data on Cr3SnN by Materials Project

description: Cr3SnN 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 Sn and two equivalent N atoms. All Cr–Sn bond lengths are 2.78 Å. Both Cr–N bond lengths are 1.97 Å. Sn is bonded to twelve equivalent Cr atoms to form SnCr12 cuboctahedra that share corners with twelve equivalent SnCr12 cuboctahedra, faces with six equivalent SnCr12 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 SnCr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1187052
title: Materials Data on Cs3Sb by Materials Project

description: Cs3Sb is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded to four equivalent Cs1+ and four equivalent Sb3- atoms to form a mixture of distorted corner, edge, and face-sharing CsCs4Sb4 tetrahedra. All Cs–Cs bond lengths are 4.05 Å. All Cs–Sb bond lengths are 4.05 Å. In the second Cs1+ site, Cs1+ is bonded in a body-centered cubic geometry to eight equivalent Cs1+ atoms. Sb3- is bonded in a body-centered cubic geometry to eight equivalent Cs1+ atoms.
DOI: 10.17188/1187053
title: Materials Data on Hf3(Cu2Ge)2 by Materials Project

description: Hf3(Cu2Ge)2 crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. Hf is bonded in a 5-coordinate geometry to seven Cu and four equivalent Ge atoms. There are a spread of Hf–Cu bond distances ranging from 2.63–3.04 Å. All Hf–Ge bond lengths are 2.78 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted trigonal planar geometry to three equivalent Hf and six equivalent Cu atoms. All Cu–Cu bond lengths are 2.52 Å. In the second Cu site, Cu is bonded to six equivalent Hf, four Cu, and two equivalent Ge atoms to form a mixture of distorted corner, edge, and face-sharing CuHf6Cu4Ge2 cuboctahedra. Both Cu–Cu bond lengths are 2.66 Å. Both Cu–Ge bond lengths are 2.48 Å. Ge is bonded in a 9-coordinate geometry to six equivalent Hf and three equivalent Cu atoms.
DOI: 10.17188/1187054
title: Materials Data on MgCu2 by Materials Project

description: MgCu2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to twelve equivalent Cu atoms. All Mg–Cu bond lengths are 2.91 Å. Cu is bonded to six equivalent Mg and six equivalent Cu atoms to form a mixture of face, edge, and corner-sharing CuMg6Cu6 cuboctahedra. All Cu–Cu bond lengths are 2.48 Å.
DOI: 10.17188/1187055
title: Materials Data on K2CuSb by Materials Project

description: K2CuSb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. K1+ is bonded in a 4-coordinate geometry to four equivalent Sb3- atoms. There are one shorter (3.59 Å) and three longer (3.69 Å) K–Sb bond lengths. Cu1+ is bonded in a linear geometry to two equivalent Sb3- atoms. Both Cu–Sb bond lengths are 2.53 Å. Sb3- is bonded in a 10-coordinate geometry to eight equivalent K1+ and two equivalent Cu1+ atoms.
DOI: 10.17188/1187080
title: Materials Data on KEuPSe4 by Materials Project

description: KEuPSe4 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of K–Se bond distances ranging from 3.43–3.70 Å. Eu2+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Eu–Se bond distances ranging from 3.10–3.64 Å. P5+ is bonded in a tetrahedral geometry to four Se2- atoms. There are a spread of P–Se bond distances ranging from 2.22–2.24 Å. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent K1+, one Eu2+, and one P5+ atom to form a mixture of distorted edge and corner-sharing SeK3EuP trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to one K1+, three equivalent Eu2+, and one P5+ atom. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent K1+, two equivalent Eu2+, and one P5+ atom.
DOI: 10.17188/1187081
title: Materials Data on LaTeAs by Materials Project

description: LaAsTe crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. La3+ is bonded in a 9-coordinate geometry to four equivalent As1- and five equivalent Te2- atoms. There are a spread of La–As bond distances ranging from 3.14–3.36 Å. There are a spread of La–Te bond distances ranging from 3.25–3.35 Å. As1- is bonded in a 6-coordinate geometry to four equivalent La3+ and two equivalent As1- atoms. Both As–As bond lengths are 2.66 Å. Te2- is bonded in a 5-coordinate geometry to five equivalent La3+ atoms.
DOI: 10.17188/1187082
title: Materials Data on Sm3CrSe6 by Materials Project

description: Sm3CrSe6 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.96–3.35 Å. In the second Sm3+ site, Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.97–3.11 Å. In the third Sm3+ site, Sm3+ is bonded to seven Se2- atoms to form distorted SmSe7 pentagonal bipyramids that share a cornercorner with one CrSe6 octahedra, edges with two equivalent CrSe6 octahedra, and edges with two equivalent SmSe7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 32°. There are a spread of Sm–Se bond distances ranging from 2.91–3.03 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 corners with two equivalent SmSe7 pentagonal bipyramids and edges with two equivalent CrSe6 octahedra. There are two shorter (2.50 Å) and four longer (2.63 Å) Cr–Se bond lengths. In the second 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 SmSe7 pentagonal bipyramids. There are two shorter (2.56 Å) and four longer (2.61 Å) Cr–Se bond lengths. There are six inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five Sm3+ atoms to form distorted SeSm5 trigonal bipyramids that share corners with four equivalent SeSm4Cr trigonal bipyramids, corners with two equivalent SeSm3Cr trigonal pyramids, edges with three SeSm5 trigonal bipyramids, and a faceface with one SeSm3Cr trigonal pyramid. In the second Se2- site, Se2- is bonded to four Sm3+ and one Cr3+ atom to form distorted SeSm4Cr trigonal bipyramids that share corners with five SeSm5 trigonal bipyramids, corners with two equivalent SeSm3Cr trigonal pyramids, and edges with three SeSm5 trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sm3+ and two equivalent Cr3+ atoms. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to three Sm3+ and two equivalent Cr3+ atoms. In the fifth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Sm3+ atoms. In the sixth Se2- site, Se2- is bonded to three Sm3+ and one Cr3+ atom to form distorted SeSm3Cr trigonal pyramids that share corners with four SeSm5 trigonal bipyramids, corners with three equivalent SeSm3Cr trigonal pyramids, and a faceface with one SeSm5 trigonal bipyramid.
DOI: 10.17188/1187083
title: Materials Data on Nb5(PPd)4 by Materials Project

description: Nb5Pd4P4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Nb sites. In the first Nb site, Nb is bonded in a 4-coordinate geometry to four equivalent Pd and five equivalent P atoms. There are a spread of Nb–Pd bond distances ranging from 2.90–3.07 Å. There are a spread of Nb–P bond distances ranging from 2.59–3.00 Å. In the second Nb site, Nb is bonded in a square co-planar geometry to four equivalent P atoms. All Nb–P bond lengths are 2.62 Å. Pd is bonded in a 12-coordinate geometry to four equivalent Nb, five equivalent Pd, and three equivalent P atoms. There are four shorter (2.87 Å) and one longer (3.14 Å) Pd–Pd bond lengths. There are two shorter (2.38 Å) and one longer (2.49 Å) Pd–P bond lengths. P is bonded in a 9-coordinate geometry to six Nb and three equivalent Pd atoms.
DOI: 10.17188/1187084
title: Materials Data on MgTe by Materials Project

description: MgTe is Wurtzite structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Mg2+ is bonded to four equivalent Te2- atoms to form corner-sharing MgTe4 tetrahedra. There are three shorter (2.82 Å) and one longer (2.83 Å) Mg–Te bond lengths. Te2- is bonded to four equivalent Mg2+ atoms to form corner-sharing TeMg4 tetrahedra.
DOI: 10.17188/1187085
title: Materials Data on Ta2O5 by Materials Project

description: Ta2O5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ta5+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of Ta–O bond distances ranging from 1.85–2.17 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ta5+ atoms.
DOI: 10.17188/1187086
title: Materials Data on Sr3CdPtO6 by Materials Project

description: Sr3PtCdO6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight equivalent O2- atoms. There are a spread of Sr–O bond distances ranging from 2.57–2.77 Å. Pt4+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Pt–O bond lengths are 2.07 Å. Cd2+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. All Cd–O bond lengths are 2.38 Å. O2- is bonded to four equivalent Sr2+, one Pt4+, and one Cd2+ atom to form a mixture of distorted edge, face, and corner-sharing OSr4CdPt octahedra. The corner-sharing octahedra tilt angles range from 0–65°.
DOI: 10.17188/1187087
title: Materials Data on SmGaSb2 by Materials Project

description: SmGaSb2 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Sb3- atoms. There are four shorter (3.24 Å) and four longer (3.34 Å) Sm–Sb bond lengths. Ga3+ is bonded in a bent 120 degrees geometry to two equivalent Sb3- atoms. Both Ga–Sb bond lengths are 2.77 Å. There are two inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 8-coordinate geometry to four equivalent Sm3+ and four equivalent Sb3- atoms. All Sb–Sb bond lengths are 3.08 Å. In the second Sb3- site, Sb3- is bonded to four equivalent Sm3+ and two equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SbSm4Ga2 pentagonal pyramids.
DOI: 10.17188/1187088
title: Materials Data on CrCoGe by Materials Project

description: CoCrGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cr is bonded in a 12-coordinate geometry to two equivalent Cr, six equivalent Co, and six equivalent Ge atoms. Both Cr–Cr bond lengths are 2.55 Å. All Cr–Co bond lengths are 2.69 Å. All Cr–Ge bond lengths are 2.69 Å. Co is bonded in a 11-coordinate geometry to six equivalent Cr and five equivalent Ge atoms. There are three shorter (2.37 Å) and two longer (2.55 Å) Co–Ge bond lengths. Ge is bonded in a 11-coordinate geometry to six equivalent Cr and five equivalent Co atoms.
DOI: 10.17188/1187089
title: Materials Data on HoNi4B by Materials Project

description: HoNi4B crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. there are two inequivalent Ho sites. In the first Ho site, Ho is bonded in a distorted hexagonal planar geometry to six equivalent Ni atoms. All Ho–Ni bond lengths are 2.86 Å. In the second Ho site, Ho is bonded in a 12-coordinate geometry to twelve equivalent Ni and six equivalent B atoms. All Ho–Ni bond lengths are 2.87 Å. All Ho–B bond lengths are 2.86 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a distorted L-shaped geometry to two equivalent Ho, two equivalent Ni, and two equivalent B atoms. Both Ni–Ni bond lengths are 2.48 Å. Both Ni–B bond lengths are 2.03 Å. In the second Ni site, Ni is bonded in a 12-coordinate geometry to three equivalent Ho and nine Ni atoms. All Ni–Ni bond lengths are 2.86 Å. B is bonded in a 6-coordinate geometry to three equivalent Ho and six equivalent Ni atoms.
DOI: 10.17188/1187090
title: Materials Data on Sb by Materials Project

description: Sb is alpha As structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Sb is bonded to six equivalent Sb atoms to form a mixture of distorted edge and corner-sharing SbSb6 octahedra. The corner-sharing octahedral tilt angles are 12°. There are three shorter (2.95 Å) and three longer (3.45 Å) Sb–Sb bond lengths.
DOI: 10.17188/1187091
title: Materials Data on RbCd13 by Materials Project

description: RbCd13 crystallizes in the cubic Fm-3c space group. The structure is three-dimensional. Rb is bonded in a 1-coordinate geometry to twenty-four equivalent Cd atoms. All Rb–Cd bond lengths are 4.10 Å. There are two inequivalent Cd sites. In the first Cd site, Cd is bonded in a 12-coordinate geometry to two equivalent Rb and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.93–3.43 Å. In the second Cd site, Cd is bonded in a cuboctahedral geometry to twelve equivalent Cd atoms.
DOI: 10.17188/1187092
title: Materials Data on Tl2SnF6 by Materials Project

description: Tl2SnF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Tl1+ is bonded to twelve equivalent F1- atoms to form distorted TlF12 cuboctahedra that share corners with six equivalent TlF12 cuboctahedra, corners with three equivalent SnF6 octahedra, faces with eight equivalent TlF12 cuboctahedra, and faces with three equivalent SnF6 octahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Tl–F bond distances ranging from 2.98–3.27 Å. Sn4+ is bonded to six equivalent F1- atoms to form SnF6 octahedra that share corners with six equivalent TlF12 cuboctahedra and faces with six equivalent TlF12 cuboctahedra. All Sn–F bond lengths are 2.01 Å. F1- is bonded in a distorted single-bond geometry to four equivalent Tl1+ and one Sn4+ atom.
DOI: 10.17188/1187093
title: Materials Data on TiTl2F6 by Materials Project

description: Tl2TiF6 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ti4+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Ti–F bond lengths are 1.90 Å. Tl1+ is bonded in a 12-coordinate geometry to twelve equivalent F1- atoms. There are a spread of Tl–F bond distances ranging from 3.03–3.24 Å. F1- is bonded in a single-bond geometry to one Ti4+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1187094
title: Materials Data on Yb(AlSi)2 by Materials Project

description: YbAl2Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Yb2+ is bonded to six equivalent Si4- atoms to form YbSi6 octahedra that share corners with twelve equivalent AlSi4 tetrahedra, edges with six equivalent YbSi6 octahedra, and edges with six equivalent AlSi4 tetrahedra. All Yb–Si bond lengths are 3.02 Å. Al3+ is bonded to four equivalent Si4- atoms to form AlSi4 tetrahedra that share corners with six equivalent YbSi6 octahedra, corners with six equivalent AlSi4 tetrahedra, edges with three equivalent YbSi6 octahedra, and edges with three equivalent AlSi4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are three shorter (2.51 Å) and one longer (2.61 Å) Al–Si bond lengths. Si4- is bonded to three equivalent Yb2+ and four equivalent Al3+ atoms to form a mixture of distorted edge and corner-sharing SiYb3Al4 pentagonal bipyramids.
DOI: 10.17188/1187095
title: Materials Data on K2CN2 by Materials Project

description: K2CN2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K1+ is bonded in a 5-coordinate geometry to five equivalent N3- atoms. There are a spread of K–N bond distances ranging from 2.80–2.98 Å. C4+ is bonded in a linear geometry to two equivalent N3- atoms. Both C–N bond lengths are 1.25 Å. N3- is bonded in a distorted single-bond geometry to five equivalent K1+ and one C4+ atom.
DOI: 10.17188/1187098
title: Materials Data on Mn(SbS2)2 by Materials Project

description: MnSb2S4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of two MnSb2S4 sheets oriented in the (0, 0, 1) direction. Mn2+ is bonded to six S2- atoms to form MnS6 octahedra that share corners with four equivalent SbS5 square pyramids, edges with two equivalent MnS6 octahedra, and edges with six equivalent SbS5 square pyramids. There are two shorter (2.56 Å) and four longer (2.61 Å) Mn–S bond lengths. Sb3+ is bonded to five S2- atoms to form distorted SbS5 square pyramids that share corners with two equivalent MnS6 octahedra, edges with three equivalent MnS6 octahedra, and edges with four equivalent SbS5 square pyramids. The corner-sharing octahedral tilt angles are 12°. There are a spread of Sb–S bond distances ranging from 2.51–3.04 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one Mn2+ and two equivalent Sb3+ atoms. In the second S2- site, S2- is bonded to two equivalent Mn2+ and three equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing SMn2Sb3 square pyramids.
DOI: 10.17188/1187099
title: Materials Data on AgB(CN)4 by Materials Project

description: BAg(CN)4 is Tetraauricupride structured and crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of one boron, metallic molecule and one Ag(CN)4 cluster. In the Ag(CN)4 cluster, Ag1+ is bonded in a tetrahedral geometry to four equivalent N3- atoms. All Ag–N bond lengths are 2.26 Å. C2+ is bonded in a single-bond geometry to one N3- atom. The C–N bond length is 1.16 Å. N3- is bonded in a linear geometry to one Ag1+ and one C2+ atom.
DOI: 10.17188/1187100
title: Materials Data on Yb3(GePd)4 by Materials Project

description: Yb3Pd4Ge4 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded to six Ge atoms to form distorted edge-sharing YbGe6 octahedra. There are two shorter (3.07 Å) and four longer (3.12 Å) Yb–Ge bond lengths. In the second Yb site, Yb is bonded in a 12-coordinate geometry to six equivalent Pd and six Ge atoms. There are four shorter (3.08 Å) and two longer (3.11 Å) Yb–Pd bond lengths. There are two shorter (2.98 Å) and four longer (3.02 Å) Yb–Ge bond lengths. Pd is bonded in a 12-coordinate geometry to three equivalent Yb and four Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.59–2.62 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to six Yb, two equivalent Pd, 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 Yb and six equivalent Pd atoms.
DOI: 10.17188/1187101
title: Materials Data on KSbO2 by Materials Project

description: KSbO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.12 Å. Sb3+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.22 Å) Sb–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1187102
title: Materials Data on RbSbO2 by Materials Project

description: RbSbO2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Rb1+ is bonded in a 6-coordinate geometry to six equivalent O2- atoms. There are a spread of Rb–O bond distances ranging from 2.85–3.31 Å. Sb3+ is bonded in a distorted see-saw-like geometry to four equivalent O2- atoms. There are two shorter (2.00 Å) and two longer (2.21 Å) Sb–O bond lengths. O2- is bonded in a 5-coordinate geometry to three equivalent Rb1+ and two equivalent Sb3+ atoms.
DOI: 10.17188/1187103
title: Materials Data on Na4ReN3 by Materials Project

description: Na4ReN3 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.45–2.58 Å. In the second Na1+ site, Na1+ is bonded in a trigonal non-coplanar geometry to three N3- atoms. There are a spread of Na–N bond distances ranging from 2.34–2.49 Å. In the third Na1+ site, Na1+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing NaN4 trigonal pyramids. There are a spread of Na–N bond distances ranging from 2.44–2.64 Å. In the fourth Na1+ site, Na1+ is bonded to four N3- atoms to form a mixture of distorted edge and corner-sharing NaN4 trigonal pyramids. There are a spread of Na–N bond distances ranging from 2.47–2.62 Å. Re5+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of Re–N bond distances ranging from 1.81–1.83 Å. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a 5-coordinate geometry to four Na1+ and one Re5+ atom. In the second N3- site, N3- is bonded in a 6-coordinate geometry to five Na1+ and one Re5+ atom. In the third N3- site, N3- is bonded to five Na1+ and one Re5+ atom to form distorted corner-sharing NNa5Re octahedra. The corner-sharing octahedral tilt angles are 55°.