cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1744464
title: Materials Data on CeYFe17 by Materials Project

description: CeYFe17 crystallizes in the trigonal R3m space group. The structure is three-dimensional. Ce is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Ce–Fe bond distances ranging from 3.01–3.31 Å. Y is bonded in a 10-coordinate geometry to nineteen Fe atoms. There are a spread of Y–Fe bond distances ranging from 3.02–3.26 Å. There are six inequivalent Fe sites. In the first Fe site, Fe is bonded to one Ce, two equivalent Y, and nine Fe atoms to form FeCeY2Fe9 cuboctahedra that share corners with fifteen FeCeY2Fe9 cuboctahedra, edges with eight FeCe2YFe9 cuboctahedra, and faces with ten FeCeY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.65 Å. In the second Fe site, Fe is bonded to two equivalent Ce, one Y, and nine Fe atoms to form FeCe2YFe9 cuboctahedra that share corners with fifteen FeCeY2Fe9 cuboctahedra, edges with eight FeCe2YFe9 cuboctahedra, and faces with ten FeCeY2Fe9 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.45–2.64 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to one Ce, one Y, and ten Fe atoms. There are a spread of Fe–Fe bond distances ranging from 2.44–2.77 Å. In the fourth Fe site, Fe is bonded to one Ce, one Y, and ten Fe atoms to form FeCeYFe10 cuboctahedra that share corners with fourteen FeCe2YFe9 cuboctahedra, edges with six FeCe2YFe9 cuboctahedra, and faces with ten FeCeY2Fe9 cuboctahedra. Both Fe–Fe bond lengths are 2.60 Å. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to one Ce and thirteen Fe atoms. The Fe–Fe bond length is 2.42 Å. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to one Y and thirteen Fe atoms.
DOI: 10.17188/1744465
title: Materials Data on BaYCo2O5 by Materials Project

description: YBaCo2O5 crystallizes in the orthorhombic Pmma space group. The structure is three-dimensional. Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share corners with four equivalent BaO12 cuboctahedra, faces with four equivalent BaO12 cuboctahedra, faces with four equivalent CoO5 square pyramids, and faces with four equivalent CoO5 trigonal bipyramids. There are a spread of Ba–O bond distances ranging from 2.79–3.09 Å. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.42 Å) and six longer (2.43 Å) Y–O bond lengths. There are two inequivalent Co+2.50+ sites. In the first Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form CoO5 square pyramids that share corners with two equivalent CoO5 square pyramids, corners with three equivalent CoO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 2.00–2.13 Å. In the second Co+2.50+ site, Co+2.50+ is bonded to five O2- atoms to form distorted CoO5 trigonal bipyramids that share corners with three equivalent CoO5 square pyramids, corners with two equivalent CoO5 trigonal bipyramids, and faces with four equivalent BaO12 cuboctahedra. There are a spread of Co–O bond distances ranging from 1.82–2.04 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Co+2.50+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two Co+2.50+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Co+2.50+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Co+2.50+ atoms to form a mixture of distorted edge and corner-sharing OBa4Co2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1744466
title: Materials Data on HoOs2 by Materials Project

description: HoOs2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Ho3+ is bonded in a 12-coordinate geometry to twelve Os+1.50- atoms. There are a spread of Ho–Os bond distances ranging from 3.12–3.15 Å. There are two inequivalent Os+1.50- sites. In the first Os+1.50- site, Os+1.50- is bonded to six equivalent Ho3+ and six equivalent Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsHo6Os6 cuboctahedra. All Os–Os bond lengths are 2.72 Å. In the second Os+1.50- site, Os+1.50- is bonded to six equivalent Ho3+ and six Os+1.50- atoms to form a mixture of face, edge, and corner-sharing OsHo6Os6 cuboctahedra. There are two shorter (2.57 Å) and two longer (2.75 Å) Os–Os bond lengths.
DOI: 10.17188/1744467
title: Materials Data on AlTc3 by Materials Project

description: Tc3Al is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Tc1- is bonded to eight equivalent Tc1- and four equivalent Al3+ atoms to form distorted TcAl4Tc8 cuboctahedra that share corners with four equivalent AlTc12 cuboctahedra, corners with fourteen equivalent TcAl4Tc8 cuboctahedra, edges with six equivalent AlTc12 cuboctahedra, edges with twelve equivalent TcAl4Tc8 cuboctahedra, faces with four equivalent AlTc12 cuboctahedra, and faces with sixteen equivalent TcAl4Tc8 cuboctahedra. There are a spread of Tc–Tc bond distances ranging from 2.64–2.79 Å. There are two shorter (2.71 Å) and two longer (2.74 Å) Tc–Al bond lengths. Al3+ is bonded to twelve equivalent Tc1- atoms to form AlTc12 cuboctahedra that share corners with six equivalent AlTc12 cuboctahedra, corners with twelve equivalent TcAl4Tc8 cuboctahedra, edges with eighteen equivalent TcAl4Tc8 cuboctahedra, faces with eight equivalent AlTc12 cuboctahedra, and faces with twelve equivalent TcAl4Tc8 cuboctahedra.
DOI: 10.17188/1744468
title: Materials Data on Li2Ni3SnO8 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: 10.17188/1744469
title: Materials Data on Ba2MgZn by Materials Project

description: Ba2MgZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2MgZn ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Mg and one Zn atom. The Ba–Mg bond length is 3.58 Å. The Ba–Zn bond length is 3.13 Å. Mg is bonded in a linear geometry to two equivalent Ba atoms. Zn is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1744470
title: Materials Data on Li3V3P8O29 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: 10.17188/1744471
title: Materials Data on EuGe2 by Materials Project

description: EuGe2 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one EuGe2 sheet oriented in the (0, 0, 1) direction. Eu is bonded in a hexagonal planar geometry to six equivalent Ge atoms. There are four shorter (2.96 Å) and two longer (2.97 Å) Eu–Ge bond lengths. Ge is bonded in a distorted trigonal planar geometry to three equivalent Eu atoms.
DOI: 10.17188/1744472
title: Materials Data on Na2GaNiF7 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: 10.17188/1744473
title: Materials Data on GdSn2 by Materials Project

description: GdSn2 is Zirconium Disilicide structured and crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Gd is bonded in a 10-coordinate geometry to ten Sn atoms. There are a spread of Gd–Sn bond distances ranging from 3.19–3.48 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four equivalent Gd and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.14 Å. In the second Sn site, Sn is bonded in a 4-coordinate geometry to six equivalent Gd and two equivalent Sn atoms. Both Sn–Sn bond lengths are 3.04 Å.
DOI: 10.17188/1744474
title: Materials Data on NdB7IO15 by Materials Project

description: NdB7O15I crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.23–2.67 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.54 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.52 Å. In the fourth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.51 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.36 Å) and two longer (1.37 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are fifteen inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the fourth O site, O is bonded in a trigonal planar geometry to three B atoms. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Nd and two B atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the tenth O site, O is bonded in a bent 120 degrees geometry to one O and one I atom. The O–O bond length is 1.31 Å. The O–I bond length is 2.19 Å. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the twelfth O site, O is bonded in a single-bond geometry to one Nd atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Nd and two B atoms. In the fourteenth O site, O is bonded in a water-like geometry to one Nd and one O atom. In the fifteenth O site, O is bonded in a single-bond geometry to one B atom. I is bonded in a single-bond geometry to one O atom.
DOI: 10.17188/1744475
title: Materials Data on BaMo4(PO8)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: 10.17188/1744476
title: Materials Data on Mg2Si3 by Materials Project

description: Mg2Si3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 7-coordinate geometry to seven Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.78–2.87 Å. In the second Mg2+ site, Mg2+ is bonded in a 6-coordinate geometry to six Si+1.33- atoms. There are a spread of Mg–Si bond distances ranging from 2.73–3.09 Å. There are three inequivalent Si+1.33- sites. In the first Si+1.33- site, Si+1.33- is bonded in a 6-coordinate geometry to three equivalent Mg2+ and three Si+1.33- atoms. There are one shorter (2.41 Å) and two longer (2.43 Å) Si–Si bond lengths. In the second Si+1.33- site, Si+1.33- is bonded in a 7-coordinate geometry to four Mg2+ and three Si+1.33- atoms. The Si–Si bond length is 2.43 Å. In the third Si+1.33- site, Si+1.33- is bonded in a 8-coordinate geometry to six Mg2+ and two Si+1.33- atoms. The Si–Si bond length is 2.47 Å.
DOI: 10.17188/1744477
title: Materials Data on Mg2Al3CrS8 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: 10.17188/1744478
title: Materials Data on Sm2Si3Ni by Materials Project

description: Sm2NiSi3 is hexagonal omega structure-derived structured and crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Sm is bonded to three equivalent Ni and nine Si atoms to form a mixture of face and edge-sharing SmSi9Ni3 cuboctahedra. All Sm–Ni bond lengths are 3.06 Å. There are three shorter (3.06 Å) and six longer (3.18 Å) Sm–Si bond lengths. Ni is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Si atoms. All Ni–Si bond lengths are 2.34 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Si atoms. All Si–Si bond lengths are 2.34 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Ni atoms. In the third Si site, Si is bonded in a 9-coordinate geometry to six equivalent Sm and three equivalent Si atoms.
DOI: 10.17188/1744479
title: Materials Data on CuH14C4(NO2)4 by Materials Project

description: Cu(HCOO)2(CO(NH2)2)2(H2O)2 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of four hydrazinocarbinol molecules; four water molecules; and one Cu(HCOO)2 sheet oriented in the (0, 0, 1) direction. In the Cu(HCOO)2 sheet, Cu2+ is bonded in a distorted square co-planar geometry to four O2- atoms. There is two shorter (1.98 Å) and two longer (2.00 Å) Cu–O bond length. C3+ is bonded in a trigonal planar geometry to one H1+ and two O2- atoms. The C–H bond length is 1.10 Å. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. H1+ is bonded in a single-bond geometry to one C3+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C3+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cu2+ and one C3+ atom.
DOI: 10.17188/1744480
title: Materials Data on La3Co3O8 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: 10.17188/1744481
title: Materials Data on Al12Ru by Materials Project

description: RuAl12 crystallizes in the cubic P-43m space group. The structure is three-dimensional. Ru is bonded in a 9-coordinate geometry to nine Al atoms. There are six shorter (2.61 Å) and three longer (2.73 Å) Ru–Al bond lengths. There are seven inequivalent Al sites. In the first Al site, Al is bonded in a 10-coordinate geometry to ten Al atoms. There are a spread of Al–Al bond distances ranging from 2.75–2.97 Å. In the second Al site, Al is bonded in a distorted single-bond geometry to one Ru and six Al atoms. There are one shorter (2.74 Å) and one longer (2.78 Å) Al–Al bond lengths. In the third Al site, Al is bonded in a 12-coordinate geometry to three equivalent Ru and three equivalent Al atoms. In the fourth Al site, Al is bonded in a distorted q6 geometry to twelve Al atoms. There are a spread of Al–Al bond distances ranging from 2.71–2.82 Å. In the fifth Al site, Al is bonded in a distorted q6 geometry to twelve Al atoms. All Al–Al bond lengths are 2.92 Å. In the sixth Al site, Al is bonded in a 11-coordinate geometry to two equivalent Ru and two equivalent Al atoms. In the seventh Al site, Al is bonded in a 11-coordinate geometry to eleven Al atoms. The Al–Al bond length is 2.63 Å.
DOI: 10.17188/1744483
title: Materials Data on Nd3Np by Materials Project

description: NpNd3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Np is bonded to twelve equivalent Nd atoms to form NpNd12 cuboctahedra that share corners with six equivalent NpNd12 cuboctahedra, corners with twelve equivalent NdNd8Np4 cuboctahedra, edges with eighteen equivalent NdNd8Np4 cuboctahedra, faces with eight equivalent NpNd12 cuboctahedra, and faces with twelve equivalent NdNd8Np4 cuboctahedra. There are six shorter (3.63 Å) and six longer (3.67 Å) Np–Nd bond lengths. Nd is bonded to four equivalent Np and eight equivalent Nd atoms to form NdNd8Np4 cuboctahedra that share corners with four equivalent NpNd12 cuboctahedra, corners with fourteen equivalent NdNd8Np4 cuboctahedra, edges with six equivalent NpNd12 cuboctahedra, edges with twelve equivalent NdNd8Np4 cuboctahedra, faces with four equivalent NpNd12 cuboctahedra, and faces with sixteen equivalent NdNd8Np4 cuboctahedra. There are a spread of Nd–Nd bond distances ranging from 3.62–3.73 Å.
DOI: 10.17188/1744485
title: Materials Data on Ba2ZnAu by Materials Project

description: Ba2AuZn crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Ba2AuZn ribbons oriented in the (1, 0, 0) direction. Ba is bonded in a linear geometry to one Au and one Zn atom. The Ba–Au bond length is 3.10 Å. The Ba–Zn bond length is 3.24 Å. Au is bonded in a linear geometry to two equivalent Ba atoms. Zn is bonded in a linear geometry to two equivalent Ba atoms.
DOI: 10.17188/1744486
title: Materials Data on ZnPNO4 by Materials Project

description: (ZnPO4)2N2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional and consists of four ammonia molecules and one ZnPO4 framework. In the ZnPO4 framework, there are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.94–1.96 Å. In the second Zn2+ site, Zn2+ is bonded to four O2- atoms to form ZnO4 tetrahedra that share corners with four PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 1.93–1.97 Å. 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 four ZnO4 tetrahedra. There is two shorter (1.54 Å) and two longer (1.55 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 ZnO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Zn2+ and one P5+ atom.
DOI: 10.17188/1744487
title: Materials Data on Zr5Sn3As by Materials Project

description: Zr5Sn3As crystallizes in the hexagonal P6_3/mcm space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded in a 6-coordinate geometry to six equivalent Sn atoms. All Zr–Sn bond lengths are 3.06 Å. In the second Zr site, Zr is bonded in a 7-coordinate geometry to five equivalent Sn and two equivalent As atoms. There are a spread of Zr–Sn bond distances ranging from 2.98–3.20 Å. Both Zr–As bond lengths are 2.72 Å. Sn is bonded in a 9-coordinate geometry to nine Zr atoms. As is bonded to six equivalent Zr atoms to form face-sharing AsZr6 octahedra.
DOI: 10.17188/1744488
title: Materials Data on FePO4 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: 10.17188/1744489
title: Materials Data on LiV3O6 by Materials Project

description: LiV3O6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Li1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.36–2.46 Å. There are three inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.68–2.54 Å. In the second V+3.67+ site, V+3.67+ is bonded in a bent 150 degrees geometry to two O2- atoms. There is one shorter (1.23 Å) and one longer (1.44 Å) V–O bond length. In the third V+3.67+ site, V+3.67+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.00 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V+3.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one V+3.67+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two V+3.67+ atoms. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+ and two V+3.67+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and one V+3.67+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to three V+3.67+ atoms.
DOI: 10.17188/1744491
title: Materials Data on NbV2Re by Materials Project

description: NbV2Re crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two NbV2Re ribbons oriented in the (1, 0, 0) direction. Nb is bonded in a linear geometry to two equivalent V atoms. Both Nb–V bond lengths are 2.20 Å. V is bonded in a linear geometry to one Nb and one Re atom. The V–Re bond length is 2.22 Å. Re is bonded in a linear geometry to two equivalent V atoms.
DOI: 10.17188/1744492
title: Materials Data on SF4 by Materials Project

description: SF4 is beta-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight sulfur tetrafluoride molecules. S4+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of S–F bond distances ranging from 1.58–1.72 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one S4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one S4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one S4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one S4+ atom.