cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1742372
title: Materials Data on Ca2MgCd by Materials Project

description: Ca2MgCd crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ca2MgCd ribbons oriented in the (0, 1, 0) direction. Ca is bonded in a linear geometry to one Mg and one Cd atom. The Ca–Mg bond length is 3.40 Å. The Ca–Cd bond length is 3.39 Å. Mg is bonded in a linear geometry to two equivalent Ca atoms. Cd is bonded in a linear geometry to two equivalent Ca atoms.
DOI: 10.17188/1742373
title: Materials Data on Lu3Co2Si3 by Materials Project

description: Lu3Co2Si3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to five Si4- atoms to form LuSi5 trigonal bipyramids that share corners with four equivalent CoSi4 tetrahedra, corners with six equivalent LuSi5 trigonal bipyramids, and edges with four equivalent CoSi4 tetrahedra. There are a spread of Lu–Si bond distances ranging from 2.82–3.12 Å. In the second Lu3+ site, Lu3+ is bonded in a 6-coordinate geometry to seven Si4- atoms. There are a spread of Lu–Si bond distances ranging from 2.87–3.24 Å. Co+1.50+ is bonded to four Si4- atoms to form CoSi4 tetrahedra that share corners with three equivalent CoSi4 tetrahedra, corners with two equivalent LuSi5 trigonal bipyramids, edges with two equivalent CoSi4 tetrahedra, and edges with two equivalent LuSi5 trigonal bipyramids. There are a spread of Co–Si bond distances ranging from 2.32–2.54 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Lu3+ and two equivalent Co+1.50+ atoms. In the second Si4- site, Si4- is bonded in a 10-coordinate geometry to six Lu3+, three equivalent Co+1.50+, and one Si4- atom. The Si–Si bond length is 2.61 Å.
DOI: 10.17188/1742374
title: Materials Data on LiNi5P3O13 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1742375
title: Materials Data on UCl2O3 by Materials Project

description: UO3Cl2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one UO3Cl2 ribbon oriented in the (0, 1, 0) direction. U is bonded in a distorted T-shaped geometry to three O and four equivalent Cl atoms. There is two shorter (1.82 Å) and one longer (1.89 Å) U–O bond length. All U–Cl bond lengths are 2.82 Å. There are three inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a single-bond geometry to one U atom. In the third O site, O is bonded in a single-bond geometry to one U atom. Cl is bonded in a bent 120 degrees geometry to two equivalent U atoms.
DOI: 10.17188/1742376
title: Materials Data on Li2V2P2O11 by Materials Project

description: Li2V2P2O11 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. V5+ is bonded to five O2- atoms to form distorted VO5 trigonal bipyramids that share corners with three equivalent PO4 tetrahedra and a cornercorner with one VO5 trigonal bipyramid. There are a spread of V–O bond distances ranging from 1.63–2.03 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent VO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent V5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a linear geometry to one Li1+ and one V5+ atom.
DOI: 10.17188/1742377
title: Materials Data on Co(PO3)3 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1742378
title: Materials Data on BaMn3(PO4)3 by Materials Project

description: BaMn3(PO4)3 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–2.82 Å. There are two inequivalent Mn+2.33+ sites. In the first Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, an edgeedge with one MnO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are a spread of Mn–O bond distances ranging from 2.18–2.23 Å. In the second Mn+2.33+ site, Mn+2.33+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four equivalent MnO6 octahedra and corners with six PO4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. There are four shorter (2.00 Å) and two longer (2.28 Å) Mn–O bond lengths. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 38–59°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–48°. There is two shorter (1.53 Å) and two longer (1.59 Å) P–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Mn+2.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Mn+2.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Mn+2.33+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Mn+2.33+, and one P5+ atom.
DOI: 10.17188/1742379
title: Materials Data on DySbMo2O9 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1742380
title: Materials Data on Li2Co(Si2O5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1742381
title: Materials Data on PuCdHg2 by Materials Project

description: PuHg2Cd is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Pu–Hg bond lengths are 3.17 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Pu and four equivalent Cd atoms. All Hg–Cd bond lengths are 3.17 Å. Cd is bonded in a distorted body-centered cubic geometry to eight equivalent Hg atoms.
DOI: 10.17188/1742382
title: Materials Data on LiMg by Materials Project

description: LiMg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Li sites. In the first Li site, Li is bonded to nine Li and three equivalent Mg atoms to form distorted LiLi9Mg3 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent LiLi9Mg3 cuboctahedra, edges with six equivalent MgLi3Mg9 cuboctahedra, edges with twelve LiLi9Mg3 cuboctahedra, faces with seven MgMg12 cuboctahedra, and faces with thirteen LiLi9Mg3 cuboctahedra. There are three shorter (3.10 Å) and six longer (3.16 Å) Li–Li bond lengths. All Li–Mg bond lengths are 3.08 Å. In the second Li site, Li is bonded to twelve Li atoms to form LiLi12 cuboctahedra that share corners with six equivalent LiLi12 cuboctahedra, corners with twelve equivalent MgLi3Mg9 cuboctahedra, edges with eighteen LiLi9Mg3 cuboctahedra, faces with two equivalent MgLi3Mg9 cuboctahedra, and faces with eighteen LiLi9Mg3 cuboctahedra. All Li–Li bond lengths are 3.16 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded to twelve Mg atoms to form MgMg12 cuboctahedra that share corners with six equivalent MgMg12 cuboctahedra, corners with twelve equivalent LiLi9Mg3 cuboctahedra, edges with eighteen MgMg12 cuboctahedra, faces with two equivalent LiLi9Mg3 cuboctahedra, and faces with eighteen MgMg12 cuboctahedra. There are six shorter (3.13 Å) and six longer (3.16 Å) Mg–Mg bond lengths. In the second Mg site, Mg is bonded to three equivalent Li and nine Mg atoms to form distorted MgLi3Mg9 cuboctahedra that share corners with six equivalent LiLi12 cuboctahedra, corners with twelve equivalent MgLi3Mg9 cuboctahedra, edges with six equivalent LiLi9Mg3 cuboctahedra, edges with twelve MgMg12 cuboctahedra, faces with seven LiLi9Mg3 cuboctahedra, and faces with thirteen MgMg12 cuboctahedra. All Mg–Mg bond lengths are 3.16 Å.
DOI: 10.17188/1742384
title: Materials Data on LiAlH34(C3N)4 by Materials Project

description: LiAlH34(C3N)4 is alpha-like structured and crystallizes in the hexagonal P6_3 space group. The structure is zero-dimensional and consists of two LiAlH34(C3N)4 clusters. Li1+ is bonded to four N3- and one H1+ atom to form LiHN4 trigonal bipyramids that share a cornercorner with one AlH4 tetrahedra and corners with six CH3N tetrahedra. There are one shorter (2.17 Å) and three longer (2.31 Å) Li–N bond lengths. The Li–H bond length is 1.91 Å. Al3+ is bonded to four H1+ atoms to form AlH4 tetrahedra that share a cornercorner with one LiHN4 trigonal bipyramid. There is three shorter (1.64 Å) and one longer (1.66 Å) Al–H bond length. There are four inequivalent C+2.17- sites. In the first C+2.17- site, C+2.17- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one LiHN4 trigonal bipyramid. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the second C+2.17- site, C+2.17- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the third C+2.17- site, C+2.17- is bonded in a distorted trigonal non-coplanar geometry to one N3- and two H1+ atoms. The C–N bond length is 1.47 Å. There is one shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. In the fourth C+2.17- site, C+2.17- is bonded to one N3- and three H1+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and a cornercorner with one LiHN4 trigonal bipyramid. The C–N bond length is 1.47 Å. There is two shorter (1.10 Å) and one longer (1.11 Å) C–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to one Li1+ and three equivalent C+2.17- atoms to form corner-sharing NLiC3 tetrahedra. In the second N3- site, N3- is bonded to one Li1+ and three C+2.17- atoms to form corner-sharing NLiC3 tetrahedra. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Li1+ and one Al3+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Al3+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C+2.17- atom.
DOI: 10.17188/1742385
title: Materials Data on CoMo by Materials Project

description: CoMo is Frank-Kasper $\mu$ Phase-like structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are seven inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to four Mo and twelve Co atoms. There are one shorter (2.65 Å) and three longer (2.85 Å) Mo–Mo bond lengths. There are a spread of Mo–Co bond distances ranging from 2.70–2.88 Å. In the second Mo site, Mo is bonded in a 10-coordinate geometry to seven Mo and nine equivalent Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.69–2.85 Å. There are three shorter (2.75 Å) and six longer (2.91 Å) Mo–Co bond lengths. In the third Mo site, Mo is bonded in a 8-coordinate geometry to eight Mo and six equivalent Co atoms. There are a spread of Mo–Mo bond distances ranging from 2.52–3.04 Å. All Mo–Co bond lengths are 2.60 Å. In the fourth Mo site, Mo is bonded in a 8-coordinate geometry to eight Mo and six equivalent Co atoms. There are three shorter (3.02 Å) and three longer (3.05 Å) Mo–Mo bond lengths. All Mo–Co bond lengths are 2.60 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six Mo and six Co atoms. There are three shorter (2.63 Å) and three longer (2.69 Å) Mo–Co bond lengths. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six Mo and six Co atoms. There are three shorter (2.65 Å) and three longer (2.69 Å) Mo–Co bond lengths. In the seventh Mo site, Mo is bonded to six equivalent Mo and six equivalent Co atoms to form distorted MoCo6Mo6 cuboctahedra that share corners with twelve equivalent CoCo4Mo8 cuboctahedra, edges with six equivalent MoCo6Mo6 cuboctahedra, and faces with eighteen equivalent CoCo4Mo8 cuboctahedra. All Mo–Co bond lengths are 2.47 Å. There are three inequivalent Co sites. In the first Co site, Co is bonded to eight Mo and four equivalent Co atoms to form distorted CoCo4Mo8 cuboctahedra that share corners with two equivalent MoCo6Mo6 cuboctahedra, corners with thirteen CoCo4Mo8 cuboctahedra, edges with five CoCo4Mo8 cuboctahedra, faces with three equivalent MoCo6Mo6 cuboctahedra, and faces with ten equivalent CoCo4Mo8 cuboctahedra. There are two shorter (2.34 Å) and two longer (2.43 Å) Co–Co bond lengths. In the second Co site, Co is bonded to seven Mo and five Co atoms to form CoCo5Mo7 cuboctahedra that share corners with fifteen CoCo4Mo8 cuboctahedra, edges with five CoCo5Mo7 cuboctahedra, and faces with thirteen CoCo5Mo7 cuboctahedra. There are a spread of Co–Co bond distances ranging from 2.38–2.41 Å. In the third Co site, Co is bonded to six equivalent Mo and six equivalent Co atoms to form CoCo6Mo6 cuboctahedra that share corners with twelve equivalent CoCo5Mo7 cuboctahedra, edges with six equivalent CoCo6Mo6 cuboctahedra, and faces with eighteen equivalent CoCo5Mo7 cuboctahedra.
DOI: 10.17188/1742386
title: Materials Data on Fe5(OF4)2 by Materials Project

description: Fe5(OF4)2 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are five inequivalent Fe+2.40+ sites. In the first Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. The Fe–O bond length is 1.84 Å. There are a spread of Fe–F bond distances ranging from 2.02–2.07 Å. In the second Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form FeOF5 octahedra that share corners with eight FeOF5 octahedra and edges with two FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 46–59°. The Fe–O bond length is 2.08 Å. There are a spread of Fe–F bond distances ranging from 2.03–2.33 Å. In the third Fe+2.40+ site, Fe+2.40+ is bonded to two O2- and four F1- atoms to form a mixture of distorted edge and corner-sharing FeO2F4 octahedra. The corner-sharing octahedra tilt angles range from 31–64°. There is one shorter (1.81 Å) and one longer (2.01 Å) Fe–O bond length. There are a spread of Fe–F bond distances ranging from 1.99–2.37 Å. In the fourth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 46–56°. The Fe–O bond length is 2.02 Å. There are a spread of Fe–F bond distances ranging from 2.06–2.26 Å. In the fifth Fe+2.40+ site, Fe+2.40+ is bonded to one O2- and five F1- atoms to form a mixture of edge and corner-sharing FeOF5 octahedra. The corner-sharing octahedra tilt angles range from 31–64°. The Fe–O bond length is 2.06 Å. There are a spread of Fe–F bond distances ranging from 2.07–2.23 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three Fe+2.40+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the fourth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms. In the fifth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the sixth F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to three Fe+2.40+ atoms. In the eighth F1- site, F1- is bonded in a 3-coordinate geometry to three Fe+2.40+ atoms.
DOI: 10.17188/1742387
title: Materials Data on K7(FeTe2)4 by Materials Project

description: K7(FeTe2)4 crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.48–4.00 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.50–3.90 Å. In the third K1+ site, K1+ is bonded in a 4-coordinate geometry to six Te2- atoms. There are a spread of K–Te bond distances ranging from 3.53–4.31 Å. In the fourth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight Te2- atoms. There are a spread of K–Te bond distances ranging from 3.62–3.82 Å. There are two inequivalent Fe+2.25+ sites. In the first Fe+2.25+ site, Fe+2.25+ is bonded to four Te2- atoms to form edge-sharing FeTe4 tetrahedra. There are one shorter (2.60 Å) and three longer (2.63 Å) Fe–Te bond lengths. In the second Fe+2.25+ site, Fe+2.25+ is bonded to four Te2- atoms to form edge-sharing FeTe4 tetrahedra. There are a spread of Fe–Te bond distances ranging from 2.59–2.64 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Fe+2.25+ atom. In the second Te2- site, Te2- is bonded in a 9-coordinate geometry to five K1+ and three Fe+2.25+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to six K1+ and one Fe+2.25+ atom. In the fourth Te2- site, Te2- is bonded in a 8-coordinate geometry to five K1+ and three Fe+2.25+ atoms.
DOI: 10.17188/1742388
title: Materials Data on Nb12InSn3 by Materials Project

description: Nb12InSn3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are five inequivalent Nb sites. In the first Nb site, Nb is bonded in a 6-coordinate geometry to two Nb, two equivalent In, and two equivalent Sn atoms. There are one shorter (2.57 Å) and one longer (2.72 Å) Nb–Nb bond lengths. Both Nb–In bond lengths are 2.99 Å. Both Nb–Sn bond lengths are 2.98 Å. In the second Nb site, Nb is bonded in a 6-coordinate geometry to two Nb and four Sn atoms. The Nb–Nb bond length is 2.74 Å. There are two shorter (2.97 Å) and two longer (3.00 Å) Nb–Sn bond lengths. In the third Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, one In, and three Sn atoms. There are one shorter (2.62 Å) and one longer (2.75 Å) Nb–Nb bond lengths. The Nb–In bond length is 3.00 Å. There are two shorter (2.97 Å) and one longer (2.98 Å) Nb–Sn bond lengths. In the fourth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb, two equivalent In, and two equivalent Sn atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Nb–Nb bond lengths. Both Nb–In bond lengths are 3.00 Å. Both Nb–Sn bond lengths are 2.96 Å. In the fifth Nb site, Nb is bonded in a 6-coordinate geometry to two equivalent Nb and four Sn atoms. There are one shorter (2.64 Å) and one longer (2.68 Å) Nb–Nb bond lengths. There are two shorter (2.97 Å) and two longer (2.99 Å) Nb–Sn bond lengths. In is bonded to twelve Nb atoms to form InNb12 cuboctahedra that share edges with two equivalent SnNb12 cuboctahedra, edges with four equivalent InNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with two equivalent InNb12 cuboctahedra, edges with four equivalent SnNb12 cuboctahedra, and faces with eight equivalent SnNb12 cuboctahedra. In the second Sn site, Sn is bonded to twelve Nb atoms to form SnNb12 cuboctahedra that share edges with six equivalent SnNb12 cuboctahedra, faces with four equivalent InNb12 cuboctahedra, and faces with four equivalent SnNb12 cuboctahedra.
DOI: 10.17188/1742389
title: Materials Data on CdHgS4 by Materials Project

description: CdHgS4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional and consists of two cadmium molecules and one HgS4 framework. In the HgS4 framework, Hg2+ is bonded in a 8-coordinate geometry to two equivalent Hg2+ and eight equivalent S1- atoms. Both Hg–Hg bond lengths are 3.01 Å. There are four shorter (3.29 Å) and four longer (3.32 Å) Hg–S bond lengths. S1- is bonded in a 4-coordinate geometry to two equivalent Hg2+ and two equivalent S1- atoms. Both S–S bond lengths are 2.15 Å.