cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1275590
title: Materials Data on Sm3CuGeSe7 by Materials Project

description: Sm3CuGeSe7 crystallizes in the hexagonal P6_3 space group. The structure is three-dimensional. Sm3+ is bonded in a 8-coordinate geometry to eight Se2- atoms. There are a spread of Sm–Se bond distances ranging from 2.93–3.32 Å. Cu1+ is bonded in a trigonal planar geometry to three equivalent Se2- atoms. All Cu–Se bond lengths are 2.39 Å. Ge4+ is bonded in a tetrahedral geometry to four Se2- atoms. There are one shorter (2.36 Å) and three longer (2.40 Å) Ge–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four equivalent Sm3+ and one Cu1+ atom. In the second Se2- site, Se2- is bonded in a tetrahedral geometry to three equivalent Sm3+ and one Ge4+ atom. In the third Se2- site, Se2- is bonded in a distorted rectangular see-saw-like geometry to three equivalent Sm3+ and one Ge4+ atom.
DOI: 10.17188/1275591
title: Materials Data on BeCl2 by Materials Project

description: BeCl2 crystallizes in the cubic I-43m space group. The structure is three-dimensional. Be2+ is bonded to four Cl1- atoms to form corner-sharing BeCl4 tetrahedra. There are one shorter (2.03 Å) and three longer (2.04 Å) Be–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Be2+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Be2+ atoms. In the third Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Be2+ atoms.
DOI: 10.17188/1275592
title: Materials Data on ThBr4 by Materials Project

description: ThBr4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Th4+ is bonded in a 8-coordinate geometry to eight equivalent Br1- atoms. There are four shorter (2.95 Å) and four longer (3.05 Å) Th–Br bond lengths. Br1- is bonded in a water-like geometry to two equivalent Th4+ atoms.
DOI: 10.17188/1275593
title: Materials Data on CsCdBr3 by Materials Project

description: CsCdBr3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Br1- atoms to form CsBr12 cuboctahedra that share corners with twelve equivalent CsBr12 cuboctahedra, faces with six equivalent CsBr12 cuboctahedra, and faces with eight equivalent CdBr6 octahedra. All Cs–Br bond lengths are 3.98 Å. Cd2+ is bonded to six equivalent Br1- atoms to form CdBr6 octahedra that share corners with six equivalent CdBr6 octahedra and faces with eight equivalent CsBr12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cd–Br bond lengths are 2.81 Å. Br1- is bonded in a distorted linear geometry to four equivalent Cs1+ and two equivalent Cd2+ atoms.
DOI: 10.17188/1275594
title: Materials Data on TbCl3 by Materials Project

description: TbCl3 crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Tb3+ is bonded to six Cl1- atoms to form a mixture of edge and corner-sharing TbCl6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Tb–Cl bond distances ranging from 2.66–2.68 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted bent 150 degrees geometry to two equivalent Tb3+ atoms. In the second Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Tb3+ atoms.
DOI: 10.17188/1275595
title: Materials Data on Pr(PRu)2 by Materials Project

description: PrRu2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Ru and eight equivalent P atoms. All Pr–Ru bond lengths are 3.26 Å. All Pr–P bond lengths are 3.19 Å. Ru is bonded in a 12-coordinate geometry to four equivalent Pr and four equivalent P atoms. All Ru–P bond lengths are 2.36 Å. P is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Ru, and one P atom. The P–P bond length is 2.74 Å.
DOI: 10.17188/1275596
title: Materials Data on P10Au7I by Materials Project

description: (AuP2)2Au5P6I crystallizes in the trigonal P-31m space group. The structure is three-dimensional and consists of two AuP2 clusters and one Au5P6I framework. In each AuP2 cluster, Au+0.14- is bonded in a linear geometry to two equivalent P+0.20+ atoms. Both Au–P bond lengths are 2.35 Å. P+0.20+ is bonded in a single-bond geometry to one Au+0.14- atom. In the Au5P6I framework, there are two inequivalent Au+0.14- sites. In the first Au+0.14- site, Au+0.14- is bonded to three equivalent P+0.20+ and one I1- atom to form distorted corner-sharing AuP3I trigonal pyramids. All Au–P bond lengths are 2.38 Å. The Au–I bond length is 3.10 Å. In the second Au+0.14- site, Au+0.14- is bonded in a linear geometry to two equivalent P+0.20+ atoms. Both Au–P bond lengths are 2.37 Å. P+0.20+ is bonded in a bent 120 degrees geometry to two Au+0.14- atoms. I1- is bonded in a linear geometry to two equivalent Au+0.14- atoms.
DOI: 10.17188/1275598
title: Materials Data on K6PdSe20 by Materials Project

description: K6PdSe20 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.39–3.69 Å. In the second K1+ site, K1+ is bonded in a distorted hexagonal bipyramidal geometry to eight Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.54 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.36–3.68 Å. In the fourth K1+ site, K1+ is bonded in a 4-coordinate geometry to eight Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.35–3.98 Å. In the fifth K1+ site, K1+ is bonded in a 10-coordinate geometry to ten Se+0.50- atoms. There are a spread of K–Se bond distances ranging from 3.42–3.88 Å. Pd4+ is bonded in a square co-planar geometry to four Se+0.50- atoms. There are two shorter (2.47 Å) and two longer (2.49 Å) Pd–Se bond lengths. There are ten inequivalent Se+0.50- sites. In the first Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to four K1+ and two Se+0.50- atoms. There are one shorter (2.36 Å) and one longer (3.80 Å) Se–Se bond lengths. In the second Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+ and three Se+0.50- atoms. There are a spread of Se–Se bond distances ranging from 2.37–3.77 Å. In the third Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+, one Pd4+, and one Se+0.50- atom. The Se–Se bond length is 2.38 Å. In the fourth Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to four K1+ and one Se+0.50- atom. In the fifth Se+0.50- site, Se+0.50- is bonded in a 1-coordinate geometry to two K1+, one Pd4+, and two Se+0.50- atoms. There are one shorter (2.36 Å) and one longer (3.26 Å) Se–Se bond lengths. In the sixth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+ and three Se+0.50- atoms. There are a spread of Se–Se bond distances ranging from 2.37–3.65 Å. In the seventh Se+0.50- site, Se+0.50- is bonded in a distorted water-like geometry to two Se+0.50- atoms. In the eighth Se+0.50- site, Se+0.50- is bonded in a 3-coordinate geometry to one K1+ and six Se+0.50- atoms. The Se–Se bond length is 2.42 Å. In the ninth Se+0.50- site, Se+0.50- is bonded in a 4-coordinate geometry to two K1+ and two Se+0.50- atoms. In the tenth Se+0.50- site, Se+0.50- is bonded in a 5-coordinate geometry to three K1+ and two Se+0.50- atoms.
DOI: 10.17188/1275601
title: Materials Data on Ba2GaGeN by Materials Project

description: Ba2GaGeN crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a distorted L-shaped geometry to four equivalent Ge and two equivalent N atoms. There are a spread of Ba–Ge bond distances ranging from 3.56–3.78 Å. Both Ba–N bond lengths are 2.89 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Ge and three equivalent N atoms. There are two shorter (3.60 Å) and one longer (3.77 Å) Ba–Ge bond lengths. There are one shorter (2.72 Å) and two longer (2.95 Å) Ba–N bond lengths. Ga is bonded in a distorted single-bond geometry to two equivalent Ge and one N atom. Both Ga–Ge bond lengths are 2.54 Å. The Ga–N bond length is 1.90 Å. Ge is bonded in a 2-coordinate geometry to seven Ba and two equivalent Ga atoms. N is bonded to five Ba and one Ga atom to form distorted edge-sharing NBa5Ga octahedra.
DOI: 10.17188/1275602
title: Materials Data on NaC2N3 by Materials Project

description: NaN(CN)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six N3- atoms. There are a spread of Na–N bond distances ranging from 2.40–2.90 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven N3- atoms. There are a spread of Na–N bond distances ranging from 2.57–2.90 Å. In the third Na1+ site, Na1+ is bonded to six N3- atoms to form distorted edge-sharing NaN6 octahedra. There are a spread of Na–N bond distances ranging from 2.42–3.02 Å. There are six inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.18 Å) and one longer (1.30 Å) C–N bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. There are a spread of C–N bond distances ranging from 1.35–1.37 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. All C–N bond lengths are 1.36 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three N3- atoms. All C–N bond lengths are 1.36 Å. In the fifth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.29 Å) C–N bond length. In the sixth C4+ site, C4+ is bonded in a linear geometry to two N3- atoms. There is one shorter (1.19 Å) and one longer (1.30 Å) C–N bond length. There are nine inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two Na1+ and two C4+ atoms. In the second N3- site, N3- is bonded in a distorted bent 120 degrees geometry to two equivalent Na1+ and two C4+ atoms. In the third N3- site, N3- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the fourth N3- site, N3- is bonded in a 4-coordinate geometry to three equivalent Na1+ and one C4+ atom. In the fifth N3- site, N3- is bonded in a 2-coordinate geometry to one Na1+ and two C4+ atoms. In the sixth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two C4+ atoms. In the seventh N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two C4+ atoms. In the eighth N3- site, N3- is bonded in a 2-coordinate geometry to two equivalent Na1+ and two C4+ atoms. In the ninth N3- site, N3- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom.
DOI: 10.17188/1275603
title: Materials Data on UHg4(AsCl3)2 by Materials Project

description: UHg4(AsCl3)2 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with two equivalent HgAs2Cl4 octahedra and an edgeedge with one HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of U–Cl bond distances ranging from 2.58–2.62 Å. There are four inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two As3- and four Cl1- atoms to form distorted HgAs2Cl4 octahedra that share corners with two equivalent UCl6 octahedra, an edgeedge with one UCl6 octahedra, and an edgeedge with one HgAs2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. Both Hg–As bond lengths are 2.58 Å. There are a spread of Hg–Cl bond distances ranging from 3.25–3.50 Å. In the second Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As3- and two Cl1- atoms. Both Hg–As bond lengths are 2.58 Å. There are one shorter (3.17 Å) and one longer (3.39 Å) Hg–Cl bond lengths. In the third Hg2+ site, Hg2+ is bonded in a 4-coordinate geometry to two As3- and two Cl1- atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Hg–As bond lengths. There are one shorter (3.38 Å) and one longer (3.53 Å) Hg–Cl bond lengths. In the fourth Hg2+ site, Hg2+ is bonded in a distorted rectangular see-saw-like geometry to two As3- and two Cl1- atoms. Both Hg–As bond lengths are 2.56 Å. There are one shorter (3.40 Å) and one longer (3.50 Å) Hg–Cl bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. In the second As3- site, As3- is bonded to four Hg2+ atoms to form corner-sharing AsHg4 tetrahedra. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+ and two equivalent Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted bent 120 degrees geometry to one U4+ and one Hg2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+ and one Hg2+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one U4+ and two Hg2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+ and two Hg2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+ and two Hg2+ atoms.
DOI: 10.17188/1275604
title: Materials Data on ThBC by Materials Project

description: ThBC crystallizes in the tetragonal P4_122 space group. The structure is two-dimensional and consists of four ThBC sheets oriented in the (0, 0, 1) direction. Th is bonded in a 5-coordinate geometry to five equivalent C atoms. There are a spread of Th–C bond distances ranging from 2.48–2.73 Å. B is bonded in a distorted single-bond geometry to one C atom. The B–C bond length is 1.50 Å. C is bonded in a 6-coordinate geometry to five equivalent Th and one B atom.
DOI: 10.17188/1275605
title: Materials Data on Pr(AlGa)2 by Materials Project

description: PrAl2Ga2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Ga and eight equivalent Al atoms. All Pr–Ga bond lengths are 3.26 Å. All Pr–Al bond lengths are 3.51 Å. Ga is bonded in a 9-coordinate geometry to four equivalent Pr, one Ga, and four equivalent Al atoms. The Ga–Ga bond length is 2.52 Å. All Ga–Al bond lengths are 2.62 Å. Al is bonded to four equivalent Pr and four equivalent Ga atoms to form a mixture of distorted edge, face, and corner-sharing AlPr4Ga4 tetrahedra.
DOI: 10.17188/1275606
title: Materials Data on Ag2HgI4 by Materials Project

description: Ag2HgI4 crystallizes in the tetragonal P-42m space group. The structure is three-dimensional. Ag1+ is bonded to four equivalent I1- atoms to form AgI4 tetrahedra that share corners with four equivalent AgI4 tetrahedra and corners with four equivalent HgI4 tetrahedra. All Ag–I bond lengths are 2.87 Å. Hg2+ is bonded to four equivalent I1- atoms to form HgI4 tetrahedra that share corners with eight equivalent AgI4 tetrahedra. All Hg–I bond lengths are 2.88 Å. I1- is bonded in a trigonal non-coplanar geometry to two equivalent Ag1+ and one Hg2+ atom.
DOI: 10.17188/1275607
title: Materials Data on Ca3(AlN2)2 by Materials Project

description: Ca3(AlN2)2 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six N3- atoms to form distorted CaN6 octahedra that share corners with seven CaN6 octahedra, corners with six equivalent AlN4 tetrahedra, edges with six equivalent CaN6 octahedra, edges with three equivalent AlN4 tetrahedra, and a faceface with one CaN6 octahedra. The corner-sharing octahedra tilt angles range from 15–66°. There are a spread of Ca–N bond distances ranging from 2.45–2.93 Å. In the second Ca2+ site, Ca2+ is bonded to six N3- atoms to form CaN6 octahedra that share corners with ten equivalent CaN6 octahedra, corners with four equivalent AlN4 tetrahedra, edges with two equivalent CaN6 octahedra, edges with four equivalent AlN4 tetrahedra, and faces with two equivalent CaN6 octahedra. The corner-sharing octahedra tilt angles range from 26–66°. There are a spread of Ca–N bond distances ranging from 2.46–2.59 Å. Al3+ is bonded to four N3- atoms to form AlN4 tetrahedra that share corners with eight CaN6 octahedra, corners with two equivalent AlN4 tetrahedra, edges with five CaN6 octahedra, and an edgeedge with one AlN4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–82°. There are a spread of Al–N bond distances ranging from 1.90–1.98 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a 7-coordinate geometry to five Ca2+ and two equivalent Al3+ atoms. In the second N3- site, N3- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Al3+ atoms.
DOI: 10.17188/1275608
title: Materials Data on MgCl2 by Materials Project

description: MgCl2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one MgCl2 sheet oriented in the (0, 0, 1) direction. Mg2+ is bonded to six equivalent Cl1- atoms to form edge-sharing MgCl6 octahedra. All Mg–Cl bond lengths are 2.53 Å. Cl1- is bonded in a distorted T-shaped geometry to three equivalent Mg2+ atoms.
DOI: 10.17188/1275609
title: Materials Data on Cs3ZnCl5 by Materials Project

description: Cs3ZnCl5 crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Cs–Cl bond distances ranging from 3.50–3.70 Å. In the second Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to ten Cl1- atoms. There are two shorter (3.69 Å) and eight longer (3.89 Å) Cs–Cl bond lengths. Zn2+ is bonded in a tetrahedral geometry to four equivalent Cl1- atoms. All Zn–Cl bond lengths are 2.29 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to five Cs1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded to six Cs1+ atoms to form corner-sharing ClCs6 octahedra. The corner-sharing octahedra tilt angles range from 0–37°.
DOI: 10.17188/1275610
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P3m1 space group. The structure is two-dimensional and consists of nine CdI2 sheets oriented in the (0, 0, 1) direction. Cd2+ is bonded to six equivalent I1- atoms to form edge-sharing CdI6 octahedra. All Cd–I bond lengths are 3.03 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1275611
title: Materials Data on Sm26Ga6Co11 by Materials Project

description: Sm26Co11Ga6 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are six inequivalent Sm sites. In the first Sm site, Sm is bonded in a 6-coordinate geometry to three Co and three Ga atoms. There are a spread of Sm–Co bond distances ranging from 2.68–2.98 Å. There are a spread of Sm–Ga bond distances ranging from 3.06–3.43 Å. In the second Sm site, Sm is bonded in a 4-coordinate geometry to four Co atoms. There are two shorter (2.80 Å) and two longer (3.03 Å) Sm–Co bond lengths. In the third Sm site, Sm is bonded in a 6-coordinate geometry to five Co and one Ga atom. There are a spread of Sm–Co bond distances ranging from 2.90–3.48 Å. The Sm–Ga bond length is 3.29 Å. In the fourth Sm site, Sm is bonded in a 4-coordinate geometry to two equivalent Co and four Ga atoms. Both Sm–Co bond lengths are 2.91 Å. There are a spread of Sm–Ga bond distances ranging from 3.14–3.67 Å. In the fifth Sm site, Sm is bonded in a 6-coordinate geometry to four Co and two equivalent Ga atoms. There are two shorter (2.85 Å) and two longer (3.21 Å) Sm–Co bond lengths. Both Sm–Ga bond lengths are 3.36 Å. In the sixth Sm site, Sm is bonded to four Ga atoms to form edge-sharing SmGa4 tetrahedra. There are two shorter (3.03 Å) and two longer (3.06 Å) Sm–Ga bond lengths. There are five inequivalent Co sites. In the first Co site, Co is bonded in a 8-coordinate geometry to eight Sm atoms. In the second Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Ga atom. The Co–Ga bond length is 2.92 Å. In the third Co site, Co is bonded in a 10-coordinate geometry to eight Sm and two Co atoms. There are one shorter (2.73 Å) and one longer (2.82 Å) Co–Co bond lengths. In the fourth Co site, Co is bonded in a 9-coordinate geometry to eight Sm and one Co atom. In the fifth Co site, Co is bonded in a body-centered cubic geometry to eight equivalent Sm atoms. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to ten Sm and one Co atom. In the second Ga site, Ga is bonded in a 10-coordinate geometry to ten Sm atoms.
DOI: 10.17188/1275612
title: Materials Data on MnSbSe2I by Materials Project

description: MnSbSe2I crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to two equivalent Se2- and four equivalent I1- atoms to form MnSe2I4 octahedra that share corners with two equivalent MnSe6 octahedra, corners with four equivalent SbSe5 square pyramids, and edges with two equivalent MnSe2I4 octahedra. The corner-sharing octahedral tilt angles are 42°. Both Mn–Se bond lengths are 2.80 Å. All Mn–I bond lengths are 2.83 Å. In the second Mn2+ site, Mn2+ is bonded to six Se2- atoms to form MnSe6 octahedra that share corners with two equivalent MnSe2I4 octahedra, corners with four equivalent SbSe5 square pyramids, edges with two equivalent MnSe6 octahedra, and edges with six equivalent SbSe5 square pyramids. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.67 Å) and four longer (2.79 Å) Mn–Se bond lengths. Sb3+ is bonded to five Se2- atoms to form SbSe5 square pyramids that share corners with four MnSe2I4 octahedra, edges with three equivalent MnSe6 octahedra, and edges with four equivalent SbSe5 square pyramids. The corner-sharing octahedra tilt angles range from 13–66°. There are a spread of Sb–Se bond distances ranging from 2.64–3.17 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to two Mn2+ and two equivalent Sb3+ atoms. In the second Se2- site, Se2- is bonded in a 5-coordinate geometry to two equivalent Mn2+ and three equivalent Sb3+ atoms. I1- is bonded in an L-shaped geometry to two equivalent Mn2+ atoms.
DOI: 10.17188/1275613
title: Materials Data on NbSeCl3 by Materials Project

description: NbSeCl3 crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of one NbSeCl3 ribbon oriented in the (0, 0, 1) direction. Nb5+ is bonded to two equivalent Se2- and five Cl1- atoms to form a mixture of distorted edge and face-sharing NbSe2Cl5 pentagonal bipyramids. There are one shorter (2.61 Å) and one longer (2.70 Å) Nb–Se bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.37–2.62 Å. Se2- is bonded in a 9-coordinate geometry to two equivalent Nb5+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Nb5+ atom. In the second Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb5+ atoms. In the third Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Nb5+ atoms.