cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1355384
title: Materials Data on ZrGa5Co by Materials Project

description: ZrCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Zr is bonded to twelve Ga atoms to form ZrGa12 cuboctahedra that share corners with four equivalent ZrGa12 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with four equivalent GaZr4Ga8 cuboctahedra. There are eight shorter (2.91 Å) and four longer (2.92 Å) Zr–Ga bond lengths. Co is bonded in a body-centered cubic geometry to eight Ga atoms. All Co–Ga bond lengths are 2.44 Å. There are four inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Zr, two equivalent Co, and seven Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.60–2.92 Å. In the second Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Zr, two equivalent Co, and seven Ga atoms. There are two shorter (2.91 Å) and four longer (2.92 Å) Ga–Ga bond lengths. In the third Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Zr, two equivalent Co, and seven Ga atoms. There are one shorter (2.60 Å) and two longer (2.91 Å) Ga–Ga bond lengths. In the fourth Ga site, Ga is bonded to four equivalent Zr and eight Ga atoms to form distorted GaZr4Ga8 cuboctahedra that share corners with four equivalent GaZr4Ga8 cuboctahedra, faces with four equivalent ZrGa12 cuboctahedra, and faces with four equivalent GaZr4Ga8 cuboctahedra.
DOI: 10.17188/1355385
title: Materials Data on ScCoSi by Materials Project

description: ScCoSi crystallizes in the orthorhombic Cmcm space group. The structure is two-dimensional and consists of two Co ribbons oriented in the (0, 0, 1) direction and two ScSi sheets oriented in the (0, 1, 0) direction. In each Co ribbon, Co2+ is bonded in a distorted water-like geometry to two equivalent Co2+ atoms. Both Co–Co bond lengths are 2.31 Å. In each ScSi sheet, Sc2+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. There are two shorter (2.85 Å) and two longer (2.93 Å) Sc–Si bond lengths. Si4- is bonded to four equivalent Sc2+ and four equivalent Si4- atoms to form a mixture of distorted corner, edge, and face-sharing SiSc4Si4 hexagonal bipyramids. All Si–Si bond lengths are 2.54 Å.
DOI: 10.17188/1355386
title: Materials Data on Pr(Re2Si)2 by Materials Project

description: Pr(Re2Si)2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to eight Re and eight equivalent Si atoms. There are four shorter (3.37 Å) and four longer (3.47 Å) Pr–Re bond lengths. All Pr–Si bond lengths are 3.20 Å. There are two inequivalent Re sites. In the first Re site, Re is bonded in a 12-coordinate geometry to two equivalent Pr, eight Re, and two equivalent Si atoms. There are a spread of Re–Re bond distances ranging from 2.62–2.94 Å. Both Re–Si bond lengths are 2.52 Å. In the second Re site, Re is bonded to two equivalent Pr, eight Re, and two equivalent Si atoms to form a mixture of distorted edge, face, and corner-sharing RePr2Re8Si2 cuboctahedra. Both Re–Re bond lengths are 2.58 Å. Both Re–Si bond lengths are 2.56 Å. Si is bonded in a 9-coordinate geometry to four equivalent Pr, four Re, and one Si atom. The Si–Si bond length is 2.52 Å.
DOI: 10.17188/1355387
title: Materials Data on Ti2CoS4 by Materials Project

description: Ti2CoS4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six equivalent CoS6 octahedra, edges with six equivalent TiS6 octahedra, and a faceface with one CoS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Ti–S bond distances ranging from 2.42–2.48 Å. Co2+ is bonded to six S2- atoms to form CoS6 octahedra that share corners with twelve equivalent TiS6 octahedra, edges with two equivalent CoS6 octahedra, and faces with two equivalent TiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are two shorter (2.31 Å) and four longer (2.35 Å) Co–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Ti3+ and two equivalent Co2+ atoms to form a mixture of distorted edge and corner-sharing STi3Co2 square pyramids. In the second S2- site, S2- is bonded in a rectangular see-saw-like geometry to three equivalent Ti3+ and one Co2+ atom.
DOI: 10.17188/1355388
title: Materials Data on LiNbSe2 by Materials Project

description: LiNbSe2 is Caswellsilverite-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Li1+ is bonded to six equivalent Se2- atoms to form LiSe6 octahedra that share corners with twelve equivalent NbSe6 pentagonal pyramids, edges with six equivalent LiSe6 octahedra, and faces with two equivalent NbSe6 pentagonal pyramids. All Li–Se bond lengths are 2.68 Å. Nb3+ is bonded to six equivalent Se2- atoms to form distorted NbSe6 pentagonal pyramids that share corners with twelve equivalent LiSe6 octahedra, edges with six equivalent NbSe6 pentagonal pyramids, and faces with two equivalent LiSe6 octahedra. The corner-sharing octahedral tilt angles are 45°. All Nb–Se bond lengths are 2.64 Å. Se2- is bonded to three equivalent Li1+ and three equivalent Nb3+ atoms to form a mixture of distorted face, edge, and corner-sharing SeLi3Nb3 pentagonal pyramids.
DOI: 10.17188/1355389
title: Materials Data on HoInCo4 by Materials Project

description: HoCo4In crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ho is bonded in a 12-coordinate geometry to twelve equivalent Co and four equivalent In atoms. All Ho–Co bond lengths are 2.92 Å. All Ho–In bond lengths are 3.04 Å. Co is bonded to three equivalent Ho, six equivalent Co, and three equivalent In atoms to form a mixture of edge, corner, and face-sharing CoHo3In3Co6 cuboctahedra. There are three shorter (2.48 Å) and three longer (2.49 Å) Co–Co bond lengths. All Co–In bond lengths are 2.91 Å. In is bonded in a 4-coordinate geometry to four equivalent Ho and twelve equivalent Co atoms.
DOI: 10.17188/1355390
title: Materials Data on Ti(MoS2)2 by Materials Project

description: Ti(MoS2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with twelve equivalent MoS6 octahedra, edges with two equivalent TiS6 octahedra, and faces with two equivalent MoS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are four shorter (2.48 Å) and two longer (2.49 Å) Ti–S bond lengths. Mo2+ is bonded to six S2- atoms to form distorted MoS6 octahedra that share corners with six equivalent TiS6 octahedra, edges with six equivalent MoS6 octahedra, and a faceface with one TiS6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Mo–S bond distances ranging from 2.38–2.60 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Mo2+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to one Ti4+ and three equivalent Mo2+ atoms.
DOI: 10.17188/1355391
title: Materials Data on InAsPt5 by Materials Project

description: Pt5InAs crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 4-coordinate geometry to two equivalent Pt, two equivalent In3+, and two equivalent As3- atoms. Both Pt–Pt bond lengths are 2.88 Å. Both Pt–In bond lengths are 2.88 Å. Both Pt–As bond lengths are 2.55 Å. In the second Pt site, Pt is bonded to eight equivalent Pt and four equivalent In3+ atoms to form distorted PtIn4Pt8 cuboctahedra that share corners with four equivalent PtIn4Pt8 cuboctahedra, faces with four equivalent PtIn4Pt8 cuboctahedra, and faces with four equivalent InPt12 cuboctahedra. All Pt–In bond lengths are 2.87 Å. In3+ is bonded to twelve Pt atoms to form InPt12 cuboctahedra that share corners with four equivalent InPt12 cuboctahedra, faces with four equivalent PtIn4Pt8 cuboctahedra, and faces with four equivalent InPt12 cuboctahedra. As3- is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.
DOI: 10.17188/1355392
title: Materials Data on ThCd3 by Materials Project

description: ThCd3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Th is bonded to twelve equivalent Cd atoms to form a mixture of face and corner-sharing ThCd12 cuboctahedra. There are six shorter (3.27 Å) and six longer (3.43 Å) Th–Cd bond lengths. Cd is bonded in a 4-coordinate geometry to four equivalent Th and six equivalent Cd atoms. There are four shorter (3.13 Å) and two longer (3.23 Å) Cd–Cd bond lengths.
DOI: 10.17188/1355393
title: Materials Data on EuClO2 by Materials Project

description: EuO2Cl crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Eu is bonded in a 9-coordinate geometry to six O and three equivalent Cl atoms. There are a spread of Eu–O bond distances ranging from 2.34–2.45 Å. All Eu–Cl bond lengths are 3.00 Å. There are two inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Eu atoms. In the second O site, O is bonded in a trigonal non-coplanar geometry to three equivalent Eu atoms. Cl is bonded in a trigonal non-coplanar geometry to three equivalent Eu atoms.
DOI: 10.17188/1355394
title: Materials Data on CeAu by Materials Project

description: CeAu crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ce is bonded in a 7-coordinate geometry to seven equivalent Au atoms. There are a spread of Ce–Au bond distances ranging from 3.13–3.23 Å. Au is bonded in a 7-coordinate geometry to seven equivalent Ce atoms.
DOI: 10.17188/1355395
title: Materials Data on CeNiSn2 by Materials Project

description: CeNiSn2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ce is bonded in a 6-coordinate geometry to four equivalent Ni and ten Sn atoms. All Ce–Ni bond lengths are 3.43 Å. There are a spread of Ce–Sn bond distances ranging from 3.36–3.59 Å. Ni is bonded in a 9-coordinate geometry to four equivalent Ce and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.45–2.58 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 1-coordinate geometry to six equivalent Ce, one Ni, and two equivalent Sn atoms. Both Sn–Sn bond lengths are 2.82 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Ce and four equivalent Ni atoms.
DOI: 10.17188/1355396
title: Materials Data on GaPPt5 by Materials Project

description: Pt5GaP crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt sites. In the first Pt site, Pt is bonded in a 2-coordinate geometry to seven Pt, two equivalent Ga3+, and two equivalent P3- atoms. There are a spread of Pt–Pt bond distances ranging from 2.80–2.90 Å. Both Pt–Ga bond lengths are 2.82 Å. Both Pt–P bond lengths are 2.45 Å. In the second Pt site, Pt is bonded to eight equivalent Pt and four equivalent Ga3+ atoms to form distorted PtGa4Pt8 cuboctahedra that share corners with four equivalent PtGa4Pt8 cuboctahedra, faces with four equivalent PtGa4Pt8 cuboctahedra, and faces with four equivalent GaPt12 cuboctahedra. All Pt–Ga bond lengths are 2.80 Å. Ga3+ is bonded to twelve Pt atoms to form GaPt12 cuboctahedra that share corners with four equivalent GaPt12 cuboctahedra, faces with four equivalent PtGa4Pt8 cuboctahedra, and faces with four equivalent GaPt12 cuboctahedra. P3- is bonded in a body-centered cubic geometry to eight equivalent Pt atoms.
DOI: 10.17188/1355397
title: Materials Data on TlAsPt5 by Materials Project

description: Pt5TlAs crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Pt+1.20- sites. In the first Pt+1.20- site, Pt+1.20- is bonded to two equivalent Tl1+ and two equivalent As5+ atoms to form a mixture of distorted corner and edge-sharing PtTl2As2 tetrahedra. Both Pt–Tl bond lengths are 2.93 Å. Both Pt–As bond lengths are 2.54 Å. In the second Pt+1.20- site, Pt+1.20- is bonded in a distorted square co-planar geometry to four equivalent Tl1+ atoms. All Pt–Tl bond lengths are 2.88 Å. Tl1+ is bonded to twelve Pt+1.20- atoms to form a mixture of corner and face-sharing TlPt12 cuboctahedra. As5+ is bonded in a body-centered cubic geometry to eight equivalent Pt+1.20- atoms.
DOI: 10.17188/1355398
title: Materials Data on NdBrO2 by Materials Project

description: NdO2Br crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. Nd is bonded in a 10-coordinate geometry to seven O and three equivalent Br atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.74 Å. There are one shorter (3.01 Å) and two longer (3.20 Å) Nd–Br bond lengths. There are two inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to four equivalent Nd and one O atom. The O–O bond length is 1.51 Å. In the second O site, O is bonded to three equivalent Nd and one O atom to form a mixture of corner and edge-sharing ONd3O trigonal pyramids. Br is bonded in a distorted trigonal non-coplanar geometry to three equivalent Nd atoms.
DOI: 10.17188/1355411
title: Materials Data on PrSbPd by Materials Project

description: PrPdSb crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Pr is bonded in a 12-coordinate geometry to six equivalent Pd and six equivalent Sb atoms. There are three shorter (3.11 Å) and three longer (3.60 Å) Pr–Pd bond lengths. There are three shorter (3.26 Å) and three longer (3.42 Å) Pr–Sb bond lengths. Pd is bonded in a 6-coordinate geometry to six equivalent Pr and four equivalent Sb atoms. There are three shorter (2.74 Å) and one longer (3.42 Å) Pd–Sb bond lengths. Sb is bonded in a 10-coordinate geometry to six equivalent Pr and four equivalent Pd atoms.
DOI: 10.17188/1355412
title: Materials Data on ThTe3 by Materials Project

description: ThTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one ThTe3 sheet oriented in the (0, 0, 1) direction. Th4+ is bonded in a 8-coordinate geometry to eight Te+1.33- atoms. There are a spread of Th–Te bond distances ranging from 3.20–3.29 Å. There are three inequivalent Te+1.33- sites. In the first Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ atoms. In the second Te+1.33- site, Te+1.33- is bonded to four equivalent Th4+ atoms to form a mixture of distorted edge and corner-sharing TeTh4 trigonal pyramids. In the third Te+1.33- site, Te+1.33- is bonded in a 2-coordinate geometry to two equivalent Th4+ atoms.
DOI: 10.17188/1355413
title: Materials Data on TbSe2 by Materials Project

description: TbSe2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Tb4+ is bonded in a 9-coordinate geometry to nine Se2- atoms. There are a spread of Tb–Se bond distances ranging from 2.99–3.07 Å. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to five equivalent Tb4+ atoms to form a mixture of distorted corner and edge-sharing SeTb5 trigonal bipyramids. In the second Se2- site, Se2- is bonded in a 8-coordinate geometry to four equivalent Tb4+ atoms.
DOI: 10.17188/1355414
title: Materials Data on FeCoGe by Materials Project

description: CoFeGe crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Fe is bonded in a 6-coordinate geometry to two equivalent Fe, six equivalent Co, and six equivalent Ge atoms. Both Fe–Fe bond lengths are 2.52 Å. All Fe–Co bond lengths are 2.67 Å. All Fe–Ge bond lengths are 2.67 Å. Co is bonded in a 5-coordinate geometry to six equivalent Fe and five equivalent Ge atoms. There are three shorter (2.35 Å) and two longer (2.52 Å) Co–Ge bond lengths. Ge is bonded in a 11-coordinate geometry to six equivalent Fe and five equivalent Co atoms.
DOI: 10.17188/1355415
title: Materials Data on UAl2Cu3 by Materials Project

description: UCu3Al2 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. U is bonded in a 6-coordinate geometry to twelve equivalent Cu and six equivalent Al atoms. All U–Cu bond lengths are 3.29 Å. All U–Al bond lengths are 3.03 Å. Cu is bonded to four equivalent U and four equivalent Al atoms to form a mixture of distorted corner, edge, and face-sharing CuU4Al4 cuboctahedra. All Cu–Al bond lengths are 2.50 Å. Al is bonded in a 12-coordinate geometry to three equivalent U and six equivalent Cu atoms.
DOI: 10.17188/1355416
title: Materials Data on ErO3 by Materials Project

description: ErO3 crystallizes in the hexagonal P6_3/m space group. The structure is three-dimensional. Er is bonded in a 9-coordinate geometry to nine equivalent O atoms. There are three shorter (2.29 Å) and six longer (2.38 Å) Er–O bond lengths. O is bonded in a distorted trigonal planar geometry to three equivalent Er atoms.
DOI: 10.17188/1355417
title: Materials Data on YGa5Co by Materials Project

description: YCoGa5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Y is bonded to twelve Ga atoms to form YGa12 cuboctahedra that share corners with four equivalent YGa12 cuboctahedra, faces with four equivalent YGa12 cuboctahedra, and faces with four equivalent GaY4Ga8 cuboctahedra. All Y–Ga bond lengths are 3.00 Å. Co is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. All Co–Ga bond lengths are 2.48 Å. There are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a 4-coordinate geometry to two equivalent Y, two equivalent Co, and seven Ga atoms. There are one shorter (2.58 Å) and six longer (3.00 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded to four equivalent Y and eight equivalent Ga atoms to form distorted GaY4Ga8 cuboctahedra that share corners with four equivalent GaY4Ga8 cuboctahedra, faces with four equivalent YGa12 cuboctahedra, and faces with four equivalent GaY4Ga8 cuboctahedra.
DOI: 10.17188/1355418
title: Materials Data on ReF6 by Materials Project

description: ReF6 is Tungsten structured and crystallizes in the cubic Im-3m space group. The structure is zero-dimensional and consists of two rhenium hexafluoride molecules. Re6+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Re–F bond lengths are 1.87 Å. F1- is bonded in a single-bond geometry to one Re6+ atom.
DOI: 10.17188/1355419
title: Materials Data on YCo2B2C by Materials Project

description: YCo2B2C crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Y3+ is bonded in a square co-planar geometry to four equivalent C2- atoms. All Y–C bond lengths are 2.50 Å. Co+2.50+ is bonded to four equivalent B3- atoms to form CoB4 tetrahedra that share corners with four equivalent CY4B2 octahedra, corners with four equivalent CoB4 tetrahedra, and edges with four equivalent CoB4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. All Co–B bond lengths are 2.07 Å. B3- is bonded in a distorted single-bond geometry to four equivalent Co+2.50+ and one C2- atom. The B–C bond length is 1.51 Å. C2- is bonded to four equivalent Y3+ and two equivalent B3- atoms to form distorted CY4B2 octahedra that share corners with four equivalent CY4B2 octahedra, corners with eight equivalent CoB4 tetrahedra, and edges with four equivalent CY4B2 octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1355420
title: Materials Data on Cs2CaBr4 by Materials Project

description: Cs2CaBr4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Cs1+ is bonded in a 9-coordinate geometry to nine Br1- atoms. There are a spread of Cs–Br bond distances ranging from 3.60–4.07 Å. Ca2+ is bonded to six Br1- atoms to form corner-sharing CaBr6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.87 Å) and two longer (2.90 Å) Ca–Br bond lengths. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to four equivalent Cs1+ and two equivalent Ca2+ atoms to form a mixture of distorted face, edge, and corner-sharing BrCs4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. In the second Br1- site, Br1- is bonded to five equivalent Cs1+ and one Ca2+ atom to form distorted BrCs5Ca octahedra that share corners with seventeen BrCs4Ca2 octahedra, edges with eight equivalent BrCs5Ca octahedra, and faces with four equivalent BrCs4Ca2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.
DOI: 10.17188/1355421
title: Materials Data on RbCu4S3 by Materials Project

description: RbCu4S3 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Rb–S bond lengths are 3.43 Å. Cu+1.25+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are two shorter (2.30 Å) and two longer (2.46 Å) Cu–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four equivalent Rb1+ and four equivalent Cu+1.25+ atoms. In the second S2- site, S2- is bonded in a body-centered cubic geometry to eight equivalent Cu+1.25+ atoms.
DOI: 10.17188/1355422
title: Materials Data on Nb2CuS4 by Materials Project

description: Nb2CuS4 is beta indium sulfide-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb2CuS4 sheet oriented in the (0, 0, 1) direction. Nb+3.50+ is bonded to four S2- atoms to form distorted NbS4 tetrahedra that share corners with three equivalent CuS6 octahedra and corners with six equivalent NbS4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are one shorter (2.29 Å) and three longer (2.41 Å) Nb–S bond lengths. Cu1+ is bonded to six equivalent S2- atoms to form CuS6 octahedra that share corners with six equivalent NbS4 tetrahedra and edges with six equivalent CuS6 octahedra. All Cu–S bond lengths are 2.45 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Nb+3.50+ and three equivalent Cu1+ atoms to form a mixture of distorted edge and corner-sharing SNbCu3 trigonal pyramids. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Nb+3.50+ atoms.
DOI: 10.17188/1355423
title: Materials Data on Rb2Cr(BrCl)2 by Materials Project

description: Rb2CrCl2Br2 is (La,Ba)CuO4-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Rb1+ is bonded in a distorted q6 geometry to five equivalent Br1- and four equivalent Cl1- atoms. There are four shorter (3.61 Å) and one longer (3.63 Å) Rb–Br bond lengths. All Rb–Cl bond lengths are 3.45 Å. Cr2+ is bonded to two equivalent Br1- and four equivalent Cl1- atoms to form corner-sharing CrBr2Cl4 octahedra. The corner-sharing octahedral tilt angles are 0°. Both Cr–Br bond lengths are 2.63 Å. All Cr–Cl bond lengths are 2.54 Å. Br1- is bonded to five equivalent Rb1+ and one Cr2+ atom to form distorted BrRb5Cr octahedra that share corners with five equivalent BrRb5Cr octahedra, corners with twelve equivalent ClRb4Cr2 octahedra, edges with eight equivalent BrRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°. Cl1- is bonded to four equivalent Rb1+ and two equivalent Cr2+ atoms to form distorted ClRb4Cr2 octahedra that share corners with two equivalent ClRb4Cr2 octahedra, corners with twelve equivalent BrRb5Cr octahedra, edges with two equivalent ClRb4Cr2 octahedra, faces with four equivalent BrRb5Cr octahedra, and faces with four equivalent ClRb4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 0–55°.