cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1276854
title: Materials Data on La4CdCo by Materials Project

description: La4CoCd crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded in a 4-coordinate geometry to two equivalent Co and two equivalent Cd atoms. Both La–Co bond lengths are 3.57 Å. Both La–Cd bond lengths are 3.43 Å. In the second La site, La is bonded in a distorted bent 150 degrees geometry to two equivalent Co and two equivalent Cd atoms. Both La–Co bond lengths are 2.88 Å. Both La–Cd bond lengths are 3.63 Å. In the third La site, La is bonded in a 3-coordinate geometry to three equivalent Co and three equivalent Cd atoms. All La–Co bond lengths are 2.91 Å. All La–Cd bond lengths are 3.62 Å. Co is bonded in a 6-coordinate geometry to nine La atoms. Cd is bonded to nine La and three equivalent Cd atoms to form a mixture of face and corner-sharing CdLa9Cd3 cuboctahedra. All Cd–Cd bond lengths are 3.14 Å.
DOI: 10.17188/1276856
title: Materials Data on Bi14Rh3 by Materials Project

description: Rh3Bi14 crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a body-centered cubic geometry to eight Bi atoms. There are a spread of Rh–Bi bond distances ranging from 2.88–2.95 Å. In the second Rh site, Rh is bonded in a 8-coordinate geometry to eight Bi atoms. There are four shorter (2.85 Å) and four longer (2.91 Å) Rh–Bi bond lengths. There are four inequivalent Bi sites. In the first Bi site, Bi is bonded in a distorted water-like geometry to two Rh and one Bi atom. The Bi–Bi bond length is 3.61 Å. In the second Bi site, Bi is bonded in a distorted water-like geometry to two equivalent Rh and one Bi atom. The Bi–Bi bond length is 3.49 Å. In the third Bi site, Bi is bonded in a 10-coordinate geometry to ten Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.43–3.59 Å. In the fourth Bi site, Bi is bonded in a distorted water-like geometry to two Rh and two equivalent Bi atoms.
DOI: 10.17188/1276859
title: Materials Data on EuGeS3 by Materials Project

description: EuGeS3 is Esseneite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent Eu2+ sites. In the first Eu2+ site, Eu2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Eu–S bond distances ranging from 3.00–3.25 Å. In the second Eu2+ site, Eu2+ is bonded to six S2- atoms to form EuS6 octahedra that share corners with six GeS4 tetrahedra and an edgeedge with one EuS6 octahedra. There are a spread of Eu–S bond distances ranging from 2.92–3.03 Å. In the third Eu2+ site, Eu2+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Eu–S bond distances ranging from 2.97–3.24 Å. There are three inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent EuS6 octahedra and corners with two GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–71°. There are a spread of Ge–S bond distances ranging from 2.21–2.27 Å. In the second Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share a cornercorner with one EuS6 octahedra and corners with two GeS4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Ge–S bond distances ranging from 2.20–2.28 Å. In the third Ge4+ site, Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with three equivalent EuS6 octahedra and corners with two GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–64°. There are a spread of Ge–S bond distances ranging from 2.21–2.30 Å. There are nine inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to three Eu2+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to one Eu2+ and two Ge4+ atoms. In the third S2- site, S2- is bonded in a 2-coordinate geometry to one Eu2+ and two Ge4+ atoms. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Eu2+ and one Ge4+ atom. In the fifth S2- site, S2- is bonded to three Eu2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SEu3Ge tetrahedra. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Eu2+ and one Ge4+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Eu2+ and two Ge4+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Eu2+ and one Ge4+ atom. In the ninth S2- site, S2- is bonded to three Eu2+ and one Ge4+ atom to form a mixture of distorted edge and corner-sharing SEu3Ge tetrahedra.
DOI: 10.17188/1276862
title: Materials Data on Pu13Zn58 by Materials Project

description: Pu13Zn58 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Pu sites. In the first Pu site, Pu is bonded in a 2-coordinate geometry to sixteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.05–3.28 Å. In the second Pu site, Pu is bonded in a 6-coordinate geometry to fifteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.04–3.31 Å. In the third Pu site, Pu is bonded in a 7-coordinate geometry to thirteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 3.05–3.29 Å. In the fourth Pu site, Pu is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of Pu–Zn bond distances ranging from 2.90–3.49 Å. There are twelve inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to four Pu and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.62–2.92 Å. In the second Zn site, Zn is bonded in a 2-coordinate geometry to three Pu and ten Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–3.07 Å. In the third Zn site, Zn is bonded to two equivalent Pu and ten Zn atoms to form face-sharing ZnPu2Zn10 cuboctahedra. There are a spread of Zn–Zn bond distances ranging from 2.60–2.78 Å. In the fourth Zn site, Zn is bonded in a body-centered cubic geometry to eight Zn atoms. There are two shorter (2.64 Å) and four longer (2.67 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 12-coordinate geometry to four Pu and eight Zn atoms. There are two shorter (2.58 Å) and one longer (2.85 Å) Zn–Zn bond lengths. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to five Pu and six equivalent Zn atoms. In the seventh Zn site, Zn is bonded to three equivalent Pu and nine Zn atoms to form face-sharing ZnPu3Zn9 cuboctahedra. All Zn–Zn bond lengths are 2.63 Å. In the eighth Zn site, Zn is bonded in a 9-coordinate geometry to three equivalent Pu and six equivalent Zn atoms. All Zn–Zn bond lengths are 2.76 Å. In the ninth Zn site, Zn is bonded in a distorted q6 geometry to four Pu and six Zn atoms. There are one shorter (2.55 Å) and four longer (2.63 Å) Zn–Zn bond lengths. In the tenth Zn site, Zn is bonded in a 9-coordinate geometry to three Pu and six Zn atoms. There are two shorter (2.60 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the eleventh Zn site, Zn is bonded in a 8-coordinate geometry to four Pu and five Zn atoms. In the twelfth Zn site, Zn is bonded in a 10-coordinate geometry to three Pu and seven Zn atoms. Both Zn–Zn bond lengths are 2.83 Å.
DOI: 10.17188/1276863
title: Materials Data on UBC by Materials Project

description: UCB1 crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two UCB1 sheets oriented in the (0, 1, 0) direction. U6+ is bonded in a 5-coordinate geometry to five equivalent C3- atoms. There are one shorter (2.34 Å) and four longer (2.47 Å) U–C bond lengths. B3- is bonded in a distorted single-bond geometry to one C3- atom. The B–C bond length is 1.58 Å. C3- is bonded to five equivalent U6+ and one B3- atom to form a mixture of distorted corner and edge-sharing CU5B octahedra. The corner-sharing octahedral tilt angles are 16°.
DOI: 10.17188/1276864
title: Materials Data on Rb2FeI4 by Materials Project

description: Rb2FeI4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Rb–I bond distances ranging from 3.69–4.45 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.81–4.36 Å. Fe2+ is bonded in a tetrahedral geometry to four I1- atoms. There are three shorter (2.63 Å) and one longer (2.64 Å) Fe–I bond lengths. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 1-coordinate geometry to five Rb1+ and one Fe2+ atom. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Rb1+ and one Fe2+ atom. In the third I1- site, I1- is bonded in a 5-coordinate geometry to four Rb1+ and one Fe2+ atom. In the fourth I1- site, I1- is bonded in a 5-coordinate geometry to four Rb1+ and one Fe2+ atom.
DOI: 10.17188/1276865
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are five inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four equivalent S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are seven inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four equivalent Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. The S–Zn bond length is 2.36 Å. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the seventh S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra.
DOI: 10.17188/1276866
title: Materials Data on ZnS by Materials Project

description: ZnS is Moissanite 9R-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are six inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form corner-sharing ZnS4 tetrahedra. All Zn–S bond lengths are 2.36 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the second S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the third S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å. In the fourth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the fifth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. In the sixth S2- site, S2- is bonded to four Zn2+ atoms to form corner-sharing SZn4 tetrahedra. All S–Zn bond lengths are 2.36 Å.
DOI: 10.17188/1276867
title: Materials Data on BiP(PbO2)4 by Materials Project

description: Pb4BiO4PO4 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Pb4BiO4PO4 sheet oriented in the (0, 0, 1) direction. there are four inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–3.06 Å. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.26–2.97 Å. In the third Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.33–3.06 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.25–2.92 Å. Bi3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Bi–O bond distances ranging from 2.10–2.42 Å. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to four Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four Pb2+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of edge and corner-sharing OPb4 tetrahedra. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Bi3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Pb2+ and one Bi3+ atom.
DOI: 10.17188/1276868
title: Materials Data on Cs3Te17Mo15 by Materials Project

description: Cs3Mo15Te17 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 9-coordinate geometry to nine Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.88–4.09 Å. In the second Cs1+ site, Cs1+ is bonded in a 11-coordinate geometry to eleven Te2- atoms. There are a spread of Cs–Te bond distances ranging from 3.89–4.09 Å. There are three inequivalent Mo+2.07+ sites. In the first Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.79–2.89 Å. In the second Mo+2.07+ site, Mo+2.07+ is bonded in a see-saw-like geometry to four Te2- atoms. There are a spread of Mo–Te bond distances ranging from 2.83–2.89 Å. In the third Mo+2.07+ site, Mo+2.07+ is bonded to five Te2- atoms to form a mixture of corner and edge-sharing MoTe5 square pyramids. There are a spread of Mo–Te bond distances ranging from 2.74–2.92 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 6-coordinate geometry to two Cs1+ and four Mo+2.07+ atoms. In the second Te2- site, Te2- is bonded in a 5-coordinate geometry to one Cs1+ and four Mo+2.07+ atoms. In the third Te2- site, Te2- is bonded in a 7-coordinate geometry to three Cs1+ and four Mo+2.07+ atoms. In the fourth Te2- site, Te2- is bonded in a 7-coordinate geometry to one Cs1+ and three equivalent Mo+2.07+ atoms.
DOI: 10.17188/1276869
title: Materials Data on Mg2BN2Cl by Materials Project

description: Mg2BN2Cl crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to three N3- and three equivalent Cl1- atoms. There are a spread of Mg–N bond distances ranging from 2.10–2.18 Å. There are a spread of Mg–Cl bond distances ranging from 2.59–3.03 Å. In the second Mg2+ site, Mg2+ is bonded to three N3- and two equivalent Cl1- atoms to form distorted corner-sharing MgN3Cl2 trigonal bipyramids. There are one shorter (2.05 Å) and two longer (2.09 Å) Mg–N bond lengths. There are one shorter (2.65 Å) and one longer (2.98 Å) Mg–Cl bond lengths. B3+ is bonded in a linear geometry to two N3- atoms. Both B–N bond lengths are 1.34 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form a mixture of distorted corner and edge-sharing NMg3B tetrahedra. In the second N3- site, N3- is bonded to three Mg2+ and one B3+ atom to form corner-sharing NMg3B tetrahedra. Cl1- is bonded in a 5-coordinate geometry to five Mg2+ atoms.
DOI: 10.17188/1276870
title: Materials Data on ZrMn2Ag4(MoO4)6 (SG:19) 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: 10.17188/1276872
title: Materials Data on Pr13Cd58 by Materials Project

description: Cd58Pr13 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are four inequivalent Pr sites. In the first Pr site, Pr is bonded in a 2-coordinate geometry to sixteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.40–3.61 Å. In the second Pr site, Pr is bonded in a 6-coordinate geometry to thirteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.30–3.63 Å. In the third Pr site, Pr is bonded in a 6-coordinate geometry to fifteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.34–3.72 Å. In the fourth Pr site, Pr is bonded in a 12-coordinate geometry to fourteen Cd atoms. There are a spread of Pr–Cd bond distances ranging from 3.19–3.92 Å. There are twelve inequivalent Cd sites. In the first Cd site, Cd is bonded in a 1-coordinate geometry to three Pr and ten Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.84–3.39 Å. In the second Cd site, Cd is bonded in a body-centered cubic geometry to eight Cd atoms. There are two shorter (2.90 Å) and four longer (2.97 Å) Cd–Cd bond lengths. In the third Cd site, Cd is bonded to two equivalent Pr and ten Cd atoms to form face-sharing CdPr2Cd10 cuboctahedra. There are a spread of Cd–Cd bond distances ranging from 2.90–3.15 Å. In the fourth Cd site, Cd is bonded in a 10-coordinate geometry to four Pr and six Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.87–3.09 Å. In the fifth Cd site, Cd is bonded in a 11-coordinate geometry to five Pr and six equivalent Cd atoms. All Cd–Cd bond lengths are 2.98 Å. In the sixth Cd site, Cd is bonded in a 12-coordinate geometry to four Pr and eight Cd atoms. There are a spread of Cd–Cd bond distances ranging from 2.87–3.23 Å. In the seventh Cd site, Cd is bonded to three equivalent Pr and nine Cd atoms to form face-sharing CdPr3Cd9 cuboctahedra. All Cd–Cd bond lengths are 2.95 Å. In the eighth Cd site, Cd is bonded in a 9-coordinate geometry to three equivalent Pr and six equivalent Cd atoms. In the ninth Cd site, Cd is bonded in a 10-coordinate geometry to four Pr and six Cd atoms. There are two shorter (2.93 Å) and one longer (2.95 Å) Cd–Cd bond lengths. In the tenth Cd site, Cd is bonded in a 9-coordinate geometry to three Pr and six Cd atoms. There are two shorter (2.91 Å) and two longer (3.19 Å) Cd–Cd bond lengths. In the eleventh Cd site, Cd is bonded in a 8-coordinate geometry to four Pr and seven Cd atoms. There are one shorter (3.37 Å) and one longer (3.44 Å) Cd–Cd bond lengths. In the twelfth Cd site, Cd is bonded in a 12-coordinate geometry to three Pr and seven Cd atoms.
DOI: 10.17188/1276873
title: Materials Data on CaIn2 by Materials Project

description: CaIn2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ca is bonded in a distorted hexagonal planar geometry to six equivalent In atoms. All Ca–In bond lengths are 3.18 Å. In is bonded in a 7-coordinate geometry to three equivalent Ca and four equivalent In atoms. There are one shorter (3.07 Å) and three longer (3.27 Å) In–In bond lengths.
DOI: 10.17188/1276874
title: Materials Data on LiEu2Si3 by Materials Project

description: LiEu2Si3 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Li is bonded in a distorted trigonal planar geometry to six Eu and three Si atoms. There are a spread of Li–Eu bond distances ranging from 3.08–3.44 Å. There are one shorter (2.52 Å) and two longer (2.56 Å) Li–Si bond lengths. There are two inequivalent Eu sites. In the first Eu site, Eu is bonded to three equivalent Li and nine Si atoms to form a mixture of distorted edge and face-sharing EuLi3Si9 cuboctahedra. There are a spread of Eu–Si bond distances ranging from 3.17–3.33 Å. In the second Eu site, Eu is bonded to three equivalent Li and nine Si atoms to form a mixture of distorted edge and face-sharing EuLi3Si9 cuboctahedra. There are a spread of Eu–Si bond distances ranging from 3.15–3.28 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a distorted bent 120 degrees geometry to two equivalent Li, six Eu, and one Si atom. The Si–Si bond length is 2.34 Å. In the second Si site, Si is bonded in a distorted single-bond geometry to one Li, six Eu, and one Si atom. The Si–Si bond length is 2.37 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to six Eu and three Si atoms. The Si–Si bond length is 2.40 Å.
DOI: 10.17188/1276876
title: Materials Data on BiS by Materials Project

description: BiS crystallizes in the orthorhombic Fmm2 space group. The structure is one-dimensional and consists of four BiS ribbons oriented in the (1, 0, 0) direction. there are three inequivalent Bi2+ sites. In the first Bi2+ site, Bi2+ is bonded in a distorted single-bond geometry to one S2- atom. The Bi–S bond length is 2.82 Å. In the second Bi2+ site, Bi2+ is bonded to five S2- atoms to form a mixture of corner and edge-sharing BiS5 square pyramids. There are a spread of Bi–S bond distances ranging from 2.77–2.93 Å. In the third Bi2+ site, Bi2+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Bi–S bond distances ranging from 2.73–3.04 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 1-coordinate geometry to two Bi2+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four Bi2+ atoms. In the third S2- site, S2- is bonded in a distorted single-bond geometry to five Bi2+ atoms.