cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1273904
title: Materials Data on SiC by Materials Project

description: SiC is Moissanite-6H-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. There is three shorter (1.89 Å) and one longer (1.90 Å) Si–C bond length. In the second Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the third Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. In the fourth Si4+ site, Si4+ is bonded to four C4- atoms to form corner-sharing SiC4 tetrahedra. All Si–C bond lengths are 1.90 Å. There are four inequivalent C4- sites. In the first C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the second C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the third C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra. In the fourth C4- site, C4- is bonded to four Si4+ atoms to form corner-sharing CSi4 tetrahedra.
DOI: 10.17188/1273905
title: Materials Data on BaSn2 by Materials Project

description: BaSn2 is Caswellsilverite-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Ba is bonded to six equivalent Sn atoms to form BaSn6 octahedra that share corners with six equivalent SnBa3Sn3 octahedra, edges with six equivalent BaSn6 octahedra, and edges with six equivalent SnBa3Sn3 octahedra. The corner-sharing octahedral tilt angles are 16°. All Ba–Sn bond lengths are 3.54 Å. Sn is bonded to three equivalent Ba and three equivalent Sn atoms to form distorted SnBa3Sn3 octahedra that share corners with three equivalent BaSn6 octahedra, corners with three equivalent SnBa3Sn3 octahedra, edges with three equivalent BaSn6 octahedra, and edges with nine equivalent SnBa3Sn3 octahedra. The corner-sharing octahedra tilt angles range from 0–16°. All Sn–Sn bond lengths are 2.99 Å.
DOI: 10.17188/1273906
title: Materials Data on Ho(SiIr)2 by Materials Project

description: Ho(IrSi)2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho is bonded in a 8-coordinate geometry to eight equivalent Ir and eight equivalent Si atoms. All Ho–Ir bond lengths are 3.22 Å. All Ho–Si bond lengths are 3.13 Å. Ir is bonded to four equivalent Ho and four equivalent Si atoms to form a mixture of distorted edge, corner, and face-sharing IrHo4Si4 tetrahedra. All Ir–Si bond lengths are 2.41 Å. Si is bonded in a 9-coordinate geometry to four equivalent Ho, four equivalent Ir, and one Si atom. The Si–Si bond length is 2.41 Å.
DOI: 10.17188/1273907
title: Materials Data on Ce9Sb16Cl3 by Materials Project

description: Ce9Sb16Cl3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are three inequivalent Ce3+ sites. In the first Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Ce–Sb bond distances ranging from 3.23–3.34 Å. In the second Ce3+ site, Ce3+ is bonded in a 9-coordinate geometry to nine Sb+1.50- atoms. There are a spread of Ce–Sb bond distances ranging from 3.20–3.48 Å. In the third Ce3+ site, Ce3+ is bonded in a 3-coordinate geometry to six Sb+1.50- and three equivalent Cl1- atoms. There are a spread of Ce–Sb bond distances ranging from 3.30–3.50 Å. There are two shorter (2.89 Å) and one longer (2.96 Å) Ce–Cl bond lengths. There are six inequivalent Sb+1.50- sites. In the first Sb+1.50- site, Sb+1.50- is bonded to six equivalent Ce3+ atoms to form distorted face-sharing SbCe6 pentagonal pyramids. In the second Sb+1.50- site, Sb+1.50- is bonded in a 7-coordinate geometry to five Ce3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.18 Å. In the third Sb+1.50- site, Sb+1.50- is bonded in a 7-coordinate geometry to five Ce3+ and two equivalent Sb+1.50- atoms. Both Sb–Sb bond lengths are 3.12 Å. In the fourth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four Ce3+ and four Sb+1.50- atoms. There are two shorter (3.07 Å) and two longer (3.12 Å) Sb–Sb bond lengths. In the fifth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four Ce3+ and four Sb+1.50- atoms. In the sixth Sb+1.50- site, Sb+1.50- is bonded in a 8-coordinate geometry to four Ce3+ and four Sb+1.50- atoms. Cl1- is bonded in a trigonal non-coplanar geometry to three equivalent Ce3+ atoms.
DOI: 10.17188/1273908
title: Materials Data on Rb2Hg2PdBr8 by Materials Project

description: Rb2PdHg2Br8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Rb1+ is bonded in a 10-coordinate geometry to ten Br1- atoms. There are a spread of Rb–Br bond distances ranging from 3.59–4.00 Å. Pd2+ is bonded in a square co-planar geometry to four equivalent Br1- atoms. All Pd–Br bond lengths are 2.48 Å. Hg2+ is bonded in a 2-coordinate geometry to five Br1- atoms. There are a spread of Hg–Br bond distances ranging from 2.49–3.50 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Hg2+ atom. In the second Br1- site, Br1- is bonded to three equivalent Rb1+, one Pd2+, and one Hg2+ atom to form a mixture of distorted corner, edge, and face-sharing BrRb3HgPd square pyramids. In the third Br1- site, Br1- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and two equivalent Hg2+ atoms.
DOI: 10.17188/1273909
title: Materials Data on Er5(CoTe)2 by Materials Project

description: Er5Co2Te2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are three inequivalent Er sites. In the first Er site, Er is bonded in a distorted square co-planar geometry to two Co and two equivalent Te atoms. There are one shorter (2.90 Å) and one longer (3.18 Å) Er–Co bond lengths. Both Er–Te bond lengths are 3.17 Å. In the second Er site, Er is bonded in a 6-coordinate geometry to three Co and three equivalent Te atoms. There are two shorter (2.79 Å) and one longer (2.90 Å) Er–Co bond lengths. There are one shorter (3.13 Å) and two longer (3.19 Å) Er–Te bond lengths. In the third Er site, Er is bonded in a 7-coordinate geometry to three Co and four equivalent Te atoms. There are two shorter (2.79 Å) and one longer (2.81 Å) Er–Co bond lengths. There are two shorter (3.32 Å) and two longer (3.36 Å) Er–Te bond lengths. There are two inequivalent Co sites. In the first Co site, Co is bonded in a 9-coordinate geometry to seven Er and two equivalent Co atoms. Both Co–Co bond lengths are 2.40 Å. In the second Co site, Co is bonded in a 9-coordinate geometry to seven Er and two equivalent Co atoms. Te is bonded in a 8-coordinate geometry to eight Er atoms.
DOI: 10.17188/1273910
title: Materials Data on Ba14MnBi11 by Materials Project

description: Ba14MnBi11 crystallizes in the tetragonal I4_1/acd space group. The structure is three-dimensional. there are four inequivalent Ba sites. In the first Ba site, Ba is bonded to six Bi atoms to form distorted BaBi6 octahedra that share corners with four BaBi6 octahedra, corners with two equivalent MnBa4Bi4 tetrahedra, edges with two equivalent BaBi6 octahedra, and faces with two BaBi6 octahedra. The corner-sharing octahedra tilt angles range from 37–54°. There are a spread of Ba–Bi bond distances ranging from 3.61–3.77 Å. In the second Ba site, Ba is bonded in a 5-coordinate geometry to six Bi atoms. There are a spread of Ba–Bi bond distances ranging from 3.57–4.21 Å. In the third Ba site, Ba is bonded to six Bi atoms to form BaBi6 octahedra that share corners with eight BaBi6 octahedra, corners with two equivalent MnBa4Bi4 tetrahedra, and faces with two equivalent BaBi6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ba–Bi bond distances ranging from 3.55–3.84 Å. In the fourth Ba site, Ba is bonded in a 7-coordinate geometry to one Mn and six Bi atoms. The Ba–Mn bond length is 3.90 Å. There are a spread of Ba–Bi bond distances ranging from 3.54–4.13 Å. Mn is bonded to four equivalent Ba and four equivalent Bi atoms to form distorted MnBa4Bi4 tetrahedra that share corners with twelve BaBi6 octahedra. The corner-sharing octahedra tilt angles range from 37–49°. All Mn–Bi bond lengths are 2.92 Å. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a 7-coordinate geometry to eight Ba atoms. In the second Bi site, Bi is bonded in a 9-coordinate geometry to eight Ba and one Bi atom. The Bi–Bi bond length is 3.51 Å. In the third Bi site, Bi is bonded in a 8-coordinate geometry to seven Ba and one Mn atom. In the fourth Bi site, Bi is bonded in a 10-coordinate geometry to eight Ba and two equivalent Bi atoms.
DOI: 10.17188/1273911
title: Materials Data on NpBr3 by Materials Project

description: NpBr3 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two NpBr3 sheets oriented in the (0, 1, 0) direction. Np3+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Np–Br bond distances ranging from 2.90–3.20 Å. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three equivalent Np3+ atoms. In the second Br1- site, Br1- is bonded in an L-shaped geometry to two equivalent Np3+ atoms.
DOI: 10.17188/1273912
title: Materials Data on K3Ga3As4 by Materials Project

description: K3Ga3As4 crystallizes in the orthorhombic Pnna space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of K–As bond distances ranging from 3.32–3.67 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six As3- atoms. There are a spread of K–As bond distances ranging from 3.31–3.56 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing GaAs4 tetrahedra. There are a spread of Ga–As bond distances ranging from 2.50–2.60 Å. In the second Ga3+ site, Ga3+ is bonded to four As3- atoms to form a mixture of edge and corner-sharing GaAs4 tetrahedra. All Ga–As bond lengths are 2.56 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded in a 7-coordinate geometry to four K1+ and three Ga3+ atoms. In the second As3- site, As3- is bonded in a 8-coordinate geometry to five K1+ and three Ga3+ atoms.
DOI: 10.17188/1273913
title: Materials Data on SrMg4 by Materials Project

description: SrMg4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to twelve Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.61–3.79 Å. In the second Sr site, Sr is bonded in a 10-coordinate geometry to fourteen Mg atoms. There are a spread of Sr–Mg bond distances ranging from 3.69–3.87 Å. There are nine inequivalent Mg sites. In the first Mg site, Mg is bonded in a 12-coordinate geometry to three equivalent Sr and nine Mg atoms. There are a spread of Mg–Mg bond distances ranging from 3.28–3.47 Å. In the second Mg site, Mg is bonded to four equivalent Sr and eight Mg atoms to form a mixture of corner and face-sharing MgSr4Mg8 cuboctahedra. There are four shorter (3.04 Å) and two longer (3.32 Å) Mg–Mg bond lengths. In the third Mg site, Mg is bonded to two equivalent Sr and ten Mg atoms to form a mixture of distorted corner and face-sharing MgSr2Mg10 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.97–3.27 Å. In the fourth Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Sr and nine Mg atoms. There are three shorter (3.04 Å) and three longer (3.30 Å) Mg–Mg bond lengths. In the fifth Mg site, Mg is bonded to four Sr and eight Mg atoms to form a mixture of corner and face-sharing MgSr4Mg8 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.00–3.27 Å. In the sixth Mg site, Mg is bonded to three equivalent Sr and nine Mg atoms to form a mixture of distorted corner and face-sharing MgSr3Mg9 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 3.12–3.32 Å. In the seventh Mg site, Mg is bonded in a 11-coordinate geometry to three Sr and eight Mg atoms. There are two shorter (3.43 Å) and one longer (3.46 Å) Mg–Mg bond lengths. In the eighth Mg site, Mg is bonded in a distorted q6 geometry to three equivalent Sr and nine Mg atoms. All Mg–Mg bond lengths are 3.33 Å. In the ninth Mg site, Mg is bonded in a 12-coordinate geometry to three Sr and nine Mg atoms.
DOI: 10.17188/1273914
title: Materials Data on Eu(Al10V)2 by Materials Project

description: Al20V2Eu crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Eu is bonded in a 4-coordinate geometry to sixteen Al atoms. There are four shorter (3.15 Å) and twelve longer (3.22 Å) Eu–Al bond lengths. V is bonded to twelve Al atoms to form VAl12 cuboctahedra that share corners with six equivalent VAl12 cuboctahedra, edges with eighteen equivalent AlEuAl10V cuboctahedra, and faces with six equivalent AlEuAl10V cuboctahedra. There are six shorter (2.58 Å) and six longer (2.81 Å) V–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded in a distorted linear geometry to two equivalent Eu and twelve equivalent Al atoms. All Al–Al bond lengths are 3.11 Å. In the second Al site, Al is bonded to one Eu, one V, and ten Al atoms to form distorted AlEuAl10V cuboctahedra that share corners with fifteen equivalent AlEuAl10V cuboctahedra, edges with two equivalent AlEuAl10V cuboctahedra, edges with three equivalent VAl12 cuboctahedra, a faceface with one VAl12 cuboctahedra, and faces with fifteen equivalent AlEuAl10V cuboctahedra. There are a spread of Al–Al bond distances ranging from 2.70–2.93 Å. In the third Al site, Al is bonded in a 12-coordinate geometry to two equivalent V and ten Al atoms. All Al–Al bond lengths are 2.86 Å.
DOI: 10.17188/1273915
title: Materials Data on Li17(AgSn2)3 by Materials Project

description: Li17(AgSn2)3 crystallizes in the trigonal P31m space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to six Li, one Ag, and four Sn atoms. There are a spread of Li–Li bond distances ranging from 2.78–3.19 Å. The Li–Ag bond length is 2.87 Å. There are a spread of Li–Sn bond distances ranging from 2.85–3.15 Å. In the second Li site, Li is bonded in a 1-coordinate geometry to seven Li, two equivalent Ag, and four Sn atoms. There are a spread of Li–Li bond distances ranging from 2.78–3.09 Å. Both Li–Ag bond lengths are 3.02 Å. There are a spread of Li–Sn bond distances ranging from 2.82–3.09 Å. In the third Li site, Li is bonded in a 12-coordinate geometry to four Li, two equivalent Ag, and four Sn atoms. Both Li–Ag bond lengths are 2.91 Å. There are a spread of Li–Sn bond distances ranging from 2.94–3.02 Å. In the fourth Li site, Li is bonded in a 1-coordinate geometry to seven Li, one Ag, and three equivalent Sn atoms. There are three shorter (2.81 Å) and one longer (2.85 Å) Li–Li bond lengths. The Li–Ag bond length is 2.81 Å. All Li–Sn bond lengths are 3.04 Å. In the fifth Li site, Li is bonded in a 12-coordinate geometry to six Li, one Ag, and four Sn atoms. The Li–Ag bond length is 2.79 Å. There are a spread of Li–Sn bond distances ranging from 2.92–3.06 Å. In the sixth Li site, Li is bonded in a 4-coordinate geometry to four Li, one Ag, and three equivalent Sn atoms. The Li–Ag bond length is 2.89 Å. All Li–Sn bond lengths are 2.93 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to three equivalent Li, one Ag, and three equivalent Sn atoms. The Li–Ag bond length is 3.08 Å. All Li–Sn bond lengths are 2.77 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded in a 10-coordinate geometry to seven Li and three equivalent Sn atoms. All Ag–Sn bond lengths are 2.85 Å. In the second Ag site, Ag is bonded in a 11-coordinate geometry to eight Li and three equivalent Sn atoms. All Ag–Sn bond lengths are 2.77 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to twelve Li and one Ag atom. In the second Sn site, Sn is bonded in a 11-coordinate geometry to nine Li and two equivalent Ag atoms.
DOI: 10.17188/1273916
title: Materials Data on KMnCl3 by Materials Project

description: KMnCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.22–3.40 Å. Mn2+ is bonded to six Cl1- atoms to form edge-sharing MnCl6 octahedra. There are a spread of Mn–Cl bond distances ranging from 2.42–2.63 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 4-coordinate geometry to one K1+ and three equivalent Mn2+ atoms. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to three equivalent K1+ and two equivalent Mn2+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four equivalent K1+ and one Mn2+ atom.
DOI: 10.17188/1273918
title: Materials Data on CdI2 by Materials Project

description: CdI2 is trigonal omega-like structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of eight 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 3.04 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Cd2+ atoms.
DOI: 10.17188/1273919
title: Materials Data on TaI4 by Materials Project

description: TaI4 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of one TaI4 cluster. there are two inequivalent Ta4+ sites. In the first Ta4+ site, Ta4+ is bonded to six I1- atoms to form a mixture of edge and face-sharing TaI6 octahedra. There are a spread of Ta–I bond distances ranging from 2.68–2.90 Å. In the second Ta4+ site, Ta4+ is bonded to six I1- atoms to form face-sharing TaI6 octahedra. There are a spread of Ta–I bond distances ranging from 2.67–2.92 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a water-like geometry to two equivalent Ta4+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the third I1- site, I1- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the fourth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom. In the fifth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom. In the sixth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom. In the seventh I1- site, I1- is bonded in a 2-coordinate geometry to two Ta4+ atoms. In the eighth I1- site, I1- is bonded in a single-bond geometry to one Ta4+ atom.
DOI: 10.17188/1273920
title: Materials Data on YbCu2 by Materials Project

description: YbCu2 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Yb is bonded in a 12-coordinate geometry to twelve equivalent Cu atoms. There are a spread of Yb–Cu bond distances ranging from 2.91–3.09 Å. Cu is bonded in a 10-coordinate geometry to six equivalent Yb and four equivalent Cu atoms. There are a spread of Cu–Cu bond distances ranging from 2.47–2.64 Å.
DOI: 10.17188/1273921
title: Materials Data on MgGa2 by Materials Project

description: MgGa2 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 10-coordinate geometry to ten Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.83–3.18 Å. In the second Mg site, Mg is bonded in a 5-coordinate geometry to nine Ga atoms. There are a spread of Mg–Ga bond distances ranging from 2.86–3.23 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 11-coordinate geometry to four equivalent Mg and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–3.09 Å. In the second Ga site, Ga is bonded in a 11-coordinate geometry to six Mg and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–2.69 Å. In the third Ga site, Ga is bonded in a 8-coordinate geometry to three Mg and five Ga atoms. The Ga–Ga bond length is 2.58 Å. In the fourth Ga site, Ga is bonded in a 9-coordinate geometry to six Mg and three Ga atoms.
DOI: 10.17188/1273922
title: Materials Data on Ga by Materials Project

description: Ga crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to nine Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.66–3.04 Å. In the second Ga site, Ga is bonded in a 6-coordinate geometry to eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.61–3.17 Å. In the third Ga site, Ga is bonded in a 3-coordinate geometry to eight Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.63–3.09 Å. In the fourth Ga site, Ga is bonded in a 3-coordinate geometry to ten Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.68–3.12 Å. In the fifth Ga site, Ga is bonded in a 2-coordinate geometry to nine Ga atoms. There are two shorter (2.64 Å) and one longer (2.94 Å) Ga–Ga bond lengths. In the sixth Ga site, Ga is bonded in a 9-coordinate geometry to nine Ga atoms.
DOI: 10.17188/1273923
title: Materials Data on PbI2 by Materials Project

description: PbI2 is trigonal omega-like structured and crystallizes in the hexagonal P6_3mc space group. The structure is two-dimensional and consists of four PbI2 sheets oriented in the (0, 0, 1) direction. Pb2+ is bonded to six equivalent I1- atoms to form edge-sharing PbI6 octahedra. All Pb–I bond lengths are 3.28 Å. I1- is bonded in a distorted T-shaped geometry to three equivalent Pb2+ atoms.
DOI: 10.17188/1273924
title: Materials Data on UHg3(TeCl3)2 by Materials Project

description: UHg3(TeCl3)2 is Krennerite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. U4+ is bonded to six Cl1- atoms to form UCl6 octahedra that share corners with twelve HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. There are two shorter (2.62 Å) and four longer (2.64 Å) U–Cl bond lengths. There are two inequivalent Hg2+ sites. In the first Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form HgTe2Cl4 octahedra that share corners with four equivalent UCl6 octahedra and edges with four HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 41–66°. Both Hg–Te bond lengths are 2.72 Å. There are a spread of Hg–Cl bond distances ranging from 3.25–3.42 Å. In the second Hg2+ site, Hg2+ is bonded to two equivalent Te2- and four Cl1- atoms to form HgTe2Cl4 octahedra that share corners with four equivalent UCl6 octahedra and edges with four equivalent HgTe2Cl4 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. Both Hg–Te bond lengths are 2.73 Å. There are two shorter (3.18 Å) and two longer (3.23 Å) Hg–Cl bond lengths. Te2- is bonded in a 5-coordinate geometry to three Hg2+ and two Cl1- atoms. There are one shorter (3.85 Å) and one longer (3.92 Å) Te–Cl bond lengths. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one U4+ and two Hg2+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one U4+, two equivalent Hg2+, and one Te2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one U4+, two Hg2+, and one Te2- atom.