cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1730254
title: Materials Data on NaSm(CO3)2 by Materials Project

description: NaSm(CO3)2 crystallizes in the orthorhombic Pmc2_1 space group. The structure is three-dimensional. Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.55 Å. Sm3+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Sm–O bond distances ranging from 2.47–2.64 Å. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Sm3+, and one C4+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Sm3+, and one C4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two equivalent Sm3+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sm3+ and one C4+ atom.
DOI: 10.17188/1730256
title: Materials Data on MgZn2 by Materials Project

description: MgZn2 crystallizes in the trigonal R32 space group. The structure is three-dimensional. Mg is bonded to three equivalent Mg and nine Zn atoms to form MgMg3Zn9 cuboctahedra that share corners with twelve equivalent MgMg3Zn9 cuboctahedra, edges with six equivalent MgMg3Zn9 cuboctahedra, edges with twelve ZnMg4Zn8 cuboctahedra, faces with four equivalent MgMg3Zn9 cuboctahedra, and faces with twelve ZnMg4Zn8 cuboctahedra. All Mg–Mg bond lengths are 2.81 Å. There are a spread of Mg–Zn bond distances ranging from 2.81–3.03 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eighteen ZnMg4Zn8 cuboctahedra, edges with six equivalent ZnMg4Zn8 cuboctahedra, edges with eight equivalent MgMg3Zn9 cuboctahedra, faces with eight equivalent MgMg3Zn9 cuboctahedra, and faces with eight equivalent ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.79–3.01 Å. In the second Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eighteen ZnMg4Zn8 cuboctahedra, edges with six equivalent ZnMg4Zn8 cuboctahedra, edges with eight equivalent MgMg3Zn9 cuboctahedra, faces with eight equivalent MgMg3Zn9 cuboctahedra, and faces with eight ZnMg4Zn8 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.79–3.01 Å. In the third Zn site, Zn is bonded in a distorted hexagonal planar geometry to six equivalent Mg and six Zn atoms. In the fourth Zn site, Zn is bonded to four equivalent Mg and eight Zn atoms to form distorted ZnMg4Zn8 cuboctahedra that share corners with eighteen ZnMg4Zn8 cuboctahedra, edges with six equivalent ZnMg4Zn8 cuboctahedra, edges with eight equivalent MgMg3Zn9 cuboctahedra, faces with eight equivalent MgMg3Zn9 cuboctahedra, and faces with eight equivalent ZnMg4Zn8 cuboctahedra. There are two shorter (3.01 Å) and two longer (3.03 Å) Zn–Mg bond lengths. There are a spread of Zn–Zn bond distances ranging from 2.79–3.01 Å.
DOI: 10.17188/1730257
title: Materials Data on Mg2CuAu by Materials Project

description: Mg2AuCu crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2AuCu ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Au and one Cu atom. The Mg–Au bond length is 2.63 Å. The Mg–Cu bond length is 2.53 Å. Au is bonded in a linear geometry to two equivalent Mg atoms. Cu is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1730258
title: Materials Data on Y20Si12C by Materials Project

description: Y20Si12C crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are eight inequivalent Y sites. In the first Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 3.04–3.06 Å. In the second Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 3.01–3.05 Å. In the third Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Y–Si bond distances ranging from 3.04–3.09 Å. In the fourth Y site, Y is bonded in a 6-coordinate geometry to six Si atoms. There are four shorter (3.03 Å) and two longer (3.09 Å) Y–Si bond lengths. In the fifth Y site, Y is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.93–3.50 Å. In the sixth Y site, Y is bonded in a 1-coordinate geometry to four Si and one C atom. There are a spread of Y–Si bond distances ranging from 2.95–3.26 Å. The Y–C bond length is 2.46 Å. In the seventh Y site, Y is bonded in a 3-coordinate geometry to five Si atoms. There are a spread of Y–Si bond distances ranging from 2.92–3.49 Å. In the eighth Y site, Y is bonded in a 1-coordinate geometry to five Si and one C atom. There are a spread of Y–Si bond distances ranging from 2.94–3.66 Å. The Y–C bond length is 2.48 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to eight Y atoms. In the second Si site, Si is bonded in a 9-coordinate geometry to nine Y atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to nine Y atoms. In the fourth Si site, Si is bonded in a 9-coordinate geometry to nine Y atoms. C is bonded in an octahedral geometry to six Y atoms.
DOI: 10.17188/1730259
title: Materials Data on Ba3La3(Cu3O7)2 by Materials Project

description: Ba3La3(Cu3O7)2 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are four shorter (2.77 Å) and six longer (2.87 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ba–O bond lengths are 2.68 Å. There are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of La–O bond distances ranging from 2.59–2.90 Å. In the second La3+ site, La3+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All La–O bond lengths are 2.60 Å. There are four inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.94 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.91 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. There is two shorter (1.84 Å) and four longer (2.14 Å) Cu–O bond length. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. The corner-sharing octahedral tilt angles are 0°. There are one shorter (1.93 Å) and four longer (2.10 Å) Cu–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to two equivalent Ba2+, two equivalent La3+, and two Cu+2.17+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, two La3+, and two Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent La3+, and two Cu+2.17+ atoms.
DOI: 10.17188/1730260
title: Materials Data on ThTlF5 by Materials Project

description: ThTlF5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Th4+ is bonded in a 9-coordinate geometry to nine F1- atoms. There are a spread of Th–F bond distances ranging from 2.24–2.48 Å. Tl1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Tl–F bond distances ranging from 2.78–2.90 Å. There are five inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal planar geometry to two equivalent Th4+ and one Tl1+ atom. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two equivalent Th4+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a distorted trigonal planar geometry to one Th4+ and two equivalent Tl1+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Th4+ and one Tl1+ atom. In the fifth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Th4+ atoms.
DOI: 10.17188/1730261
title: Materials Data on Pt(CN)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: 10.17188/1730262
title: Materials Data on Hf2ZnIr by Materials Project

description: Hf2IrZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Hf2IrZn ribbons oriented in the (1, 0, 0) direction. Hf is bonded in a linear geometry to one Ir and one Zn atom. The Hf–Ir bond length is 2.32 Å. The Hf–Zn bond length is 2.91 Å. Ir is bonded in a linear geometry to two equivalent Hf atoms. Zn is bonded in a linear geometry to two equivalent Hf atoms.
DOI: 10.17188/1730263
title: Materials Data on Rb2ScCuCl6 by Materials Project

description: Rb2ScCuCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Rb1+ is bonded to twelve equivalent Cl1- atoms to form RbCl12 cuboctahedra that share corners with twelve equivalent RbCl12 cuboctahedra, faces with six equivalent RbCl12 cuboctahedra, faces with four equivalent ScCl6 octahedra, and faces with four equivalent CuCl6 octahedra. All Rb–Cl bond lengths are 3.59 Å. Sc3+ is bonded to six equivalent Cl1- atoms to form ScCl6 octahedra that share corners with six equivalent CuCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sc–Cl bond lengths are 2.51 Å. Cu1+ is bonded to six equivalent Cl1- atoms to form CuCl6 octahedra that share corners with six equivalent ScCl6 octahedra and faces with eight equivalent RbCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Cu–Cl bond lengths are 2.57 Å. Cl1- is bonded in a distorted linear geometry to four equivalent Rb1+, one Sc3+, and one Cu1+ atom.
DOI: 10.17188/1730264
title: Materials Data on ZrO2F5 by Materials Project

description: ZrO2F5 crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of two oxygen molecules and one ZrF5 sheet oriented in the (0, 1, 0) direction. In the ZrF5 sheet, Zr is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Zr–F bond distances ranging from 2.09–2.18 Å. There are four inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Zr atom. In the second F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the third F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms. In the fourth F site, F is bonded in a bent 120 degrees geometry to two equivalent Zr atoms.
DOI: 10.17188/1730265
title: Materials Data on Ba2YCu3(PbO4)2 by Materials Project

description: Pb2YBa2Cu3O8 crystallizes in the orthorhombic P222_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.80–2.99 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are six shorter (2.43 Å) and two longer (2.44 Å) Y–O bond lengths. There are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.85 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.60 Å. Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.21–3.22 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Cu+1.67+, and one Pb2+ atom to form a mixture of distorted edge and corner-sharing OBa4CuPb octahedra. The corner-sharing octahedra tilt angles range from 22–23°. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Cu+1.67+, and four equivalent Pb2+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the sixth O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms.
DOI: 10.17188/1730266
title: Materials Data on Zr11VO24 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: 10.17188/1730268
title: Materials Data on LaNdZr2O7 by Materials Project

description: NdLaZr2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Nd3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.33 Å) and six longer (2.62 Å) Nd–O bond lengths. La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.36 Å) and six longer (2.63 Å) La–O bond lengths. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Zr–O bond lengths are 2.12 Å. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are four shorter (2.12 Å) and two longer (2.13 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent La3+ atoms to form OLa2Nd2 tetrahedra that share corners with six OLa2Nd2 tetrahedra and an edgeedge with one ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing ONd2Zr2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent La3+ and two equivalent Zr4+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, one La3+, and two Zr4+ atoms.
DOI: 10.17188/1730269
title: Materials Data on Na2TiNiO4 by Materials Project

description: Na2TiNiO4 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six equivalent NiO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are two shorter (2.31 Å) and four longer (2.36 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with six equivalent TiO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are four shorter (2.42 Å) and two longer (2.46 Å) Na–O bond lengths. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with two equivalent TiO6 octahedra, edges with four equivalent NiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are two shorter (1.97 Å) and four longer (2.03 Å) Ti–O bond lengths. Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six equivalent NaO6 octahedra, edges with two equivalent NiO6 octahedra, edges with four equivalent TiO6 octahedra, and edges with six NaO6 octahedra. The corner-sharing octahedra tilt angles range from 13–14°. There are four shorter (2.11 Å) and two longer (2.13 Å) Ni–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+, one Ti4+, and two equivalent Ni2+ atoms to form a mixture of edge and corner-sharing ONa3TiNi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded to three Na1+, two equivalent Ti4+, and one Ni2+ atom to form ONa3Ti2Ni octahedra that share corners with six equivalent ONa3Ti2Ni octahedra and edges with twelve ONa3TiNi2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1730270
title: Materials Data on CoH12CN5O6 by Materials Project

description: CoCN4H12O3NO3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four nitric acid molecules and four CoCN4H12O3 clusters. In each CoCN4H12O3 cluster, Co3+ is bonded in an octahedral geometry to four N+1.40- and two O2- atoms. There are a spread of Co–N bond distances ranging from 1.96–1.98 Å. There is one shorter (1.93 Å) and one longer (1.94 Å) Co–O bond length. C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.32 Å) C–O bond length. There are four inequivalent N+1.40- sites. In the first N+1.40- site, N+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N+1.40- site, N+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is two shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the third N+1.40- site, N+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the fourth N+1.40- site, N+1.40- is bonded in a distorted trigonal non-coplanar geometry to one Co3+ and three H1+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. There are twelve inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one N+1.40- atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Co3+ and one C4+ atom. In the second O2- site, O2- is bonded in an L-shaped geometry to one Co3+ and one C4+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1730271
title: Materials Data on SrCa7Mn6Al2O22 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: 10.17188/1730272
title: Materials Data on Mn2(SO4)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: 10.17188/1730273
title: Materials Data on Yb2Ge6Pd by Materials Project

description: Yb2PdGe6 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Yb–Ge bond distances ranging from 3.05–3.25 Å. In the second Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Pd and ten Ge atoms. All Yb–Pd bond lengths are 3.14 Å. There are a spread of Yb–Ge bond distances ranging from 3.14–3.49 Å. Pd is bonded in a 9-coordinate geometry to four equivalent Yb and five Ge atoms. There are a spread of Pd–Ge bond distances ranging from 2.46–2.56 Å. There are six inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to two equivalent Yb, two equivalent Pd, and five Ge atoms. There are one shorter (2.49 Å) and four longer (2.89 Å) Ge–Ge bond lengths. In the second Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. All Ge–Ge bond lengths are 2.89 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Yb and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.48 Å. In the fourth Ge site, Ge is bonded in a 1-coordinate geometry to six Yb, one Pd, and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 7-coordinate geometry to two equivalent Yb and five Ge atoms. The Ge–Ge bond length is 2.51 Å. In the sixth Ge site, Ge is bonded in a 2-coordinate geometry to two equivalent Yb, two equivalent Pd, and five Ge atoms.
DOI: 10.17188/1730274
title: Materials Data on LiVS3 by Materials Project

description: LiVS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded in a distorted pentagonal planar geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.52–2.84 Å. V5+ is bonded to five S2- atoms to form edge-sharing VS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.20–2.41 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V5+ atom. In the second S2- site, S2- is bonded to two equivalent Li1+ and two equivalent V5+ atoms to form distorted edge-sharing SLi2V2 trigonal pyramids. In the third S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent Li1+ and two equivalent V5+ atoms.