cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1205196
title: Materials Data on Sc2Ni12P7 by Materials Project

description: Sc2Ni12P7 crystallizes in the hexagonal P-6 space group. The structure is three-dimensional. there are two inequivalent Sc2+ sites. In the first Sc2+ site, Sc2+ is bonded to six equivalent P3- atoms to form distorted ScP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three equivalent NiP5 square pyramids, edges with nine NiP4 tetrahedra, and faces with two equivalent ScP6 pentagonal pyramids. All Sc–P bond lengths are 2.79 Å. In the second Sc2+ site, Sc2+ is bonded to six equivalent P3- atoms to form distorted ScP6 pentagonal pyramids that share corners with six equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with twelve NiP4 tetrahedra, and faces with two equivalent ScP6 pentagonal pyramids. All Sc–P bond lengths are 2.79 Å. There are four inequivalent Ni+1.42+ sites. In the first Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, edges with three ScP6 pentagonal pyramids, an edgeedge with one NiP5 square pyramid, and edges with four NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.21–2.29 Å. In the second Ni+1.42+ site, Ni+1.42+ is bonded to five P3- atoms to form distorted NiP5 square pyramids that share corners with four ScP6 pentagonal pyramids, corners with four equivalent NiP5 square pyramids, corners with eight NiP4 tetrahedra, an edgeedge with one ScP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with seven NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.31–2.52 Å. In the third Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with four ScP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with ten NiP4 tetrahedra, an edgeedge with one ScP6 pentagonal pyramid, edges with four equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.15–2.28 Å. In the fourth Ni+1.42+ site, Ni+1.42+ is bonded to four P3- atoms to form NiP4 tetrahedra that share corners with two equivalent ScP6 pentagonal pyramids, corners with two equivalent NiP5 square pyramids, corners with twelve NiP4 tetrahedra, edges with three ScP6 pentagonal pyramids, edges with two equivalent NiP5 square pyramids, and edges with three NiP4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.19–2.33 Å. There are three inequivalent P3- sites. In the first P3- site, P3- is bonded in a 3-coordinate geometry to nine Ni+1.42+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sc2+ and seven Ni+1.42+ atoms. In the third P3- site, P3- is bonded in a 9-coordinate geometry to two equivalent Sc2+ and seven Ni+1.42+ atoms.
DOI: 10.17188/1205197
title: Materials Data on Ti2Pd3 by Materials Project

description: Ti2Pd3 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ti is bonded in a 9-coordinate geometry to nine Pd atoms. There are a spread of Ti–Pd bond distances ranging from 2.63–2.93 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 12-coordinate geometry to five equivalent Ti atoms. In the second Pd site, Pd is bonded in a 8-coordinate geometry to eight equivalent Ti atoms.
DOI: 10.17188/1205198
title: Materials Data on UPd3 by Materials Project

description: UPd3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent U sites. In the first U site, U is bonded to twelve Pd atoms to form UPd12 cuboctahedra that share corners with six equivalent UPd12 cuboctahedra, edges with twelve equivalent PdU4Pd8 cuboctahedra, faces with six equivalent PdU4Pd8 cuboctahedra, and faces with eight UPd12 cuboctahedra. There are six shorter (2.92 Å) and six longer (2.98 Å) U–Pd bond lengths. In the second U site, U is bonded to twelve Pd atoms to form UPd12 cuboctahedra that share corners with twelve equivalent UPd12 cuboctahedra, edges with twelve equivalent PdU4Pd8 cuboctahedra, faces with six equivalent UPd12 cuboctahedra, and faces with six equivalent PdU4Pd8 cuboctahedra. There are six shorter (2.92 Å) and six longer (2.96 Å) U–Pd bond lengths. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded to four U and eight Pd atoms to form distorted PdU4Pd8 cuboctahedra that share corners with twelve equivalent PdU4Pd8 cuboctahedra, edges with eight UPd12 cuboctahedra, edges with eight equivalent PdU4Pd8 cuboctahedra, faces with four UPd12 cuboctahedra, and faces with four equivalent PdU4Pd8 cuboctahedra. There are a spread of Pd–Pd bond distances ranging from 2.86–2.98 Å. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four U and four equivalent Pd atoms.
DOI: 10.17188/1205199
title: Materials Data on ZrPd3 by Materials Project

description: Pd3Zr is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Zr sites. In the first Zr site, Zr is bonded to twelve Pd atoms to form a mixture of corner and face-sharing ZrPd12 cuboctahedra. There are six shorter (2.86 Å) and six longer (2.88 Å) Zr–Pd bond lengths. In the second Zr site, Zr is bonded to twelve Pd atoms to form a mixture of corner and face-sharing ZrPd12 cuboctahedra. All Zr–Pd bond lengths are 2.86 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a distorted see-saw-like geometry to four Zr atoms. In the second Pd site, Pd is bonded in a distorted square co-planar geometry to four Zr atoms.
DOI: 10.17188/1205200
title: Materials Data on Sr7Pt3 by Materials Project

description: Sr7Pt3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are four inequivalent Sr sites. In the first Sr site, Sr is bonded to four Pt atoms to form a mixture of distorted edge and corner-sharing SrPt4 tetrahedra. There are a spread of Sr–Pt bond distances ranging from 3.18–3.32 Å. In the second Sr site, Sr is bonded in a 3-coordinate geometry to three equivalent Pt atoms. There are a spread of Sr–Pt bond distances ranging from 3.07–3.29 Å. In the third Sr site, Sr is bonded in a bent 150 degrees geometry to two equivalent Pt atoms. There are one shorter (3.05 Å) and one longer (3.06 Å) Sr–Pt bond lengths. In the fourth Sr site, Sr is bonded in a 3-coordinate geometry to three Pt atoms. There are a spread of Sr–Pt bond distances ranging from 3.07–3.57 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to seven Sr atoms to form a mixture of distorted edge and corner-sharing PtSr7 pentagonal bipyramids. In the second Pt site, Pt is bonded in a 8-coordinate geometry to eight Sr atoms.
DOI: 10.17188/1205201
title: Materials Data on ScSnPt2 by Materials Project

description: ScPt2Sn is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Sc2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms. All Sc–Pt bond lengths are 2.87 Å. Pt2- is bonded in a body-centered cubic geometry to four equivalent Sc2+ and four equivalent Sn2+ atoms. All Pt–Sn bond lengths are 2.87 Å. Sn2+ is bonded in a body-centered cubic geometry to eight equivalent Pt2- atoms.
DOI: 10.17188/1205202
title: Materials Data on SmPt3 by Materials Project

description: SmPt3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Sm2+ is bonded to twelve equivalent Pt+0.67- atoms to form a mixture of corner and face-sharing SmPt12 cuboctahedra. All Sm–Pt bond lengths are 2.95 Å. Pt+0.67- is bonded in a distorted square co-planar geometry to four equivalent Sm2+ atoms.
DOI: 10.17188/1205203
title: Materials Data on Sn3Pt2 by Materials Project

description: Pt2Sn3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt is bonded in a distorted body-centered cubic geometry to one Pt and seven Sn atoms. The Pt–Pt bond length is 2.82 Å. There are a spread of Pt–Sn bond distances ranging from 2.72–2.91 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Pt atoms to form a mixture of distorted edge and corner-sharing SnPt4 tetrahedra. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six equivalent Pt atoms.
DOI: 10.17188/1205204
title: Materials Data on TiSnPt by Materials Project

description: TiPtSn is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Ti is bonded to four equivalent Pt and six equivalent Sn atoms to form a mixture of distorted face and corner-sharing TiSn6Pt4 tetrahedra. All Ti–Pt bond lengths are 2.70 Å. All Ti–Sn bond lengths are 3.12 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Ti and four equivalent Sn atoms. All Pt–Sn bond lengths are 2.70 Å. Sn is bonded in a 4-coordinate geometry to six equivalent Ti and four equivalent Pt atoms.
DOI: 10.17188/1205205
title: Materials Data on TaPt2 by Materials Project

description: Pt2Ta crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Ta4+ is bonded in a distorted q6 geometry to ten equivalent Pt2- atoms. There are a spread of Ta–Pt bond distances ranging from 2.74–2.87 Å. Pt2- is bonded in a 12-coordinate geometry to five equivalent Ta4+ atoms.
DOI: 10.17188/1205206
title: Materials Data on TaPt3 by Materials Project

description: TaPt3 is beta Cu3Ti structured and crystallizes in the orthorhombic Pmmn space group. The structure is three-dimensional. Ta is bonded to twelve Pt atoms to form TaPt12 cuboctahedra that share corners with two equivalent TaPt12 cuboctahedra, corners with eight equivalent PtTa4Pt8 cuboctahedra, edges with six equivalent TaPt12 cuboctahedra, edges with twelve equivalent PtTa4Pt8 cuboctahedra, faces with six equivalent TaPt12 cuboctahedra, and faces with eight equivalent PtTa4Pt8 cuboctahedra. There are a spread of Ta–Pt bond distances ranging from 2.79–2.86 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded to four equivalent Ta and eight Pt atoms to form distorted PtTa4Pt8 cuboctahedra that share corners with four equivalent TaPt12 cuboctahedra, corners with ten equivalent PtTa4Pt8 cuboctahedra, edges with six equivalent TaPt12 cuboctahedra, edges with six equivalent PtTa4Pt8 cuboctahedra, faces with four equivalent TaPt12 cuboctahedra, and faces with twelve equivalent PtTa4Pt8 cuboctahedra. There are a spread of Pt–Pt bond distances ranging from 2.80–2.87 Å. In the second Pt site, Pt is bonded in a distorted see-saw-like geometry to four equivalent Ta and eight equivalent Pt atoms.
DOI: 10.17188/1205207
title: Materials Data on Ti3Pt5 by Materials Project

description: Pt5Ti3 crystallizes in the orthorhombic Ibam space group. The structure is three-dimensional. there are two inequivalent Ti+3.33+ sites. In the first Ti+3.33+ site, Ti+3.33+ is bonded in a distorted q6 geometry to ten Pt2- atoms. There are a spread of Ti–Pt bond distances ranging from 2.67–2.86 Å. In the second Ti+3.33+ site, Ti+3.33+ is bonded to eight Pt2- atoms to form a mixture of distorted edge and corner-sharing TiPt8 hexagonal bipyramids. There are a spread of Ti–Pt bond distances ranging from 2.64–2.75 Å. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 6-coordinate geometry to six Ti+3.33+ atoms. In the second Pt2- site, Pt2- is bonded in a 12-coordinate geometry to five Ti+3.33+ atoms. In the third Pt2- site, Pt2- is bonded to six Ti+3.33+ atoms to form a mixture of distorted edge and corner-sharing PtTi6 cuboctahedra.
DOI: 10.17188/1205208
title: Materials Data on TiPt8 by Materials Project

description: Pt8Ti crystallizes in the tetragonal I4/mmm space group. The structure is one-dimensional and consists of two Pt8Ti ribbons oriented in the (0, 0, 1) direction. Ti4+ is bonded to twelve Pt+0.50- atoms to form face-sharing TiPt12 cuboctahedra. There are eight shorter (2.76 Å) and four longer (2.77 Å) Ti–Pt bond lengths. There are two inequivalent Pt+0.50- sites. In the first Pt+0.50- site, Pt+0.50- is bonded in a distorted L-shaped geometry to two equivalent Ti4+ atoms. In the second Pt+0.50- site, Pt+0.50- is bonded in a distorted single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1205209
title: Materials Data on Tl2Pt3 by Materials Project

description: Pt3Tl2 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pt+0.67- is bonded in a 5-coordinate geometry to six equivalent Pt+0.67- and five Tl1+ atoms. There are a spread of Pt–Pt bond distances ranging from 2.85–2.98 Å. There are a spread of Pt–Tl bond distances ranging from 2.84–3.02 Å. There are three inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Pt+0.67- atoms. In the second Tl1+ site, Tl1+ is bonded in a 6-coordinate geometry to six equivalent Pt+0.67- atoms. In the third Tl1+ site, Tl1+ is bonded in a distorted q6 geometry to nine equivalent Pt+0.67- atoms.
DOI: 10.17188/1205210
title: Materials Data on UPt2 by Materials Project

description: UPt2 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. U4+ is bonded in a 4-coordinate geometry to eleven Pt2- atoms. There are a spread of U–Pt bond distances ranging from 2.81–3.54 Å. There are two inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded to six equivalent U4+ and six Pt2- atoms to form a mixture of distorted edge, face, and corner-sharing PtU6Pt6 cuboctahedra. There are two shorter (2.83 Å) and four longer (2.85 Å) Pt–Pt bond lengths. In the second Pt2- site, Pt2- is bonded in a 5-coordinate geometry to five equivalent U4+ and four equivalent Pt2- atoms.
DOI: 10.17188/1205211
title: Materials Data on UPt3 by Materials Project

description: UPt3 is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. U6+ is bonded to twelve equivalent Pt2- atoms to form a mixture of corner and face-sharing UPt12 cuboctahedra. There are six shorter (2.89 Å) and six longer (3.01 Å) U–Pt bond lengths. Pt2- is bonded in a distorted see-saw-like geometry to four equivalent U6+ atoms.
DOI: 10.17188/1205212
title: Materials Data on ZnPt3 by Materials Project

description: Pt3Zn is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Pt+0.67- is bonded to eight equivalent Pt+0.67- and four equivalent Zn2+ atoms to form distorted PtZn4Pt8 cuboctahedra that share corners with twelve equivalent PtZn4Pt8 cuboctahedra, edges with eight equivalent ZnPt12 cuboctahedra, edges with sixteen equivalent PtZn4Pt8 cuboctahedra, faces with four equivalent ZnPt12 cuboctahedra, and faces with fourteen equivalent PtZn4Pt8 cuboctahedra. All Pt–Pt bond lengths are 2.78 Å. All Pt–Zn bond lengths are 2.78 Å. Zn2+ is bonded to twelve equivalent Pt+0.67- atoms to form ZnPt12 cuboctahedra that share corners with twelve equivalent ZnPt12 cuboctahedra, edges with twenty-four equivalent PtZn4Pt8 cuboctahedra, faces with six equivalent ZnPt12 cuboctahedra, and faces with twelve equivalent PtZn4Pt8 cuboctahedra.
DOI: 10.17188/1205213
title: Materials Data on Zn12Pt7 by Materials Project

description: Pt7Zn12 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are four inequivalent Pt sites. In the first Pt site, Pt is bonded in a 12-coordinate geometry to ten Zn atoms. There are a spread of Pt–Zn bond distances ranging from 2.63–2.91 Å. In the second Pt site, Pt is bonded in a distorted body-centered cubic geometry to eight Zn atoms. There are four shorter (2.64 Å) and four longer (2.67 Å) Pt–Zn bond lengths. In the third Pt site, Pt is bonded in a 12-coordinate geometry to ten Zn atoms. There are a spread of Pt–Zn bond distances ranging from 2.63–2.81 Å. In the fourth Pt site, Pt is bonded in a 12-coordinate geometry to eight Zn atoms. There are a spread of Pt–Zn bond distances ranging from 2.65–2.69 Å. There are six inequivalent Zn sites. In the first Zn site, Zn is bonded in a 11-coordinate geometry to six Pt and two Zn atoms. There are one shorter (2.69 Å) and one longer (2.73 Å) Zn–Zn bond lengths. In the second Zn site, Zn is bonded in a 11-coordinate geometry to six Pt and one Zn atom. The Zn–Zn bond length is 2.70 Å. In the third Zn site, Zn is bonded in a 11-coordinate geometry to six Pt and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.80 Å. In the fourth Zn site, Zn is bonded in a 6-coordinate geometry to six Pt and five Zn atoms. There are two shorter (2.80 Å) and one longer (2.94 Å) Zn–Zn bond lengths. In the fifth Zn site, Zn is bonded in a 4-coordinate geometry to four Pt and two Zn atoms. In the sixth Zn site, Zn is bonded in a 11-coordinate geometry to four Pt atoms.
DOI: 10.17188/1205215
title: Materials Data on ZrPt3 by Materials Project

description: Pt3Zr is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Zr2+ is bonded to twelve equivalent Pt+0.67- atoms to form a mixture of face and corner-sharing ZrPt12 cuboctahedra. All Zr–Pt bond lengths are 2.87 Å. Pt+0.67- is bonded in a distorted square co-planar geometry to four equivalent Zr2+ atoms.
DOI: 10.17188/1205216
title: Materials Data on Zr9Pt11 by Materials Project

description: Zr9Pt11 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are three inequivalent Zr+2.44+ sites. In the first Zr+2.44+ site, Zr+2.44+ is bonded in a 9-coordinate geometry to nine Pt2- atoms. There are a spread of Zr–Pt bond distances ranging from 2.79–3.22 Å. In the second Zr+2.44+ site, Zr+2.44+ is bonded in a body-centered cubic geometry to eight Pt2- atoms. There are a spread of Zr–Pt bond distances ranging from 2.76–2.85 Å. In the third Zr+2.44+ site, Zr+2.44+ is bonded in a 10-coordinate geometry to ten Pt2- atoms. There are eight shorter (3.03 Å) and two longer (3.43 Å) Zr–Pt bond lengths. There are three inequivalent Pt2- sites. In the first Pt2- site, Pt2- is bonded in a 7-coordinate geometry to seven Zr+2.44+ atoms. In the second Pt2- site, Pt2- is bonded in a 8-coordinate geometry to eight Zr+2.44+ atoms. In the third Pt2- site, Pt2- is bonded in a distorted square co-planar geometry to six Zr+2.44+ atoms.
DOI: 10.17188/1205217
title: Materials Data on PuZn2 by Materials Project

description: PuZn2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Pu is bonded in a 12-coordinate geometry to four equivalent Pu and twelve equivalent Zn atoms. All Pu–Pu bond lengths are 3.34 Å. All Pu–Zn bond lengths are 3.20 Å. Zn is bonded to six equivalent Pu and six equivalent Zn atoms to form a mixture of corner, edge, and face-sharing ZnPu6Zn6 cuboctahedra. All Zn–Zn bond lengths are 2.73 Å.
DOI: 10.17188/1205218
title: Materials Data on Sc57Rh13 by Materials Project

description: Sc57Rh13 crystallizes in the cubic Pm-3 space group. The structure is three-dimensional. there are nine inequivalent Sc sites. In the first Sc site, Sc is bonded in a bent 150 degrees geometry to two equivalent Rh atoms. Both Sc–Rh bond lengths are 2.98 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to three Rh atoms. There are a spread of Sc–Rh bond distances ranging from 2.95–3.44 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh atoms. Both Sc–Rh bond lengths are 2.63 Å. In the fourth Sc site, Sc is bonded in a distorted trigonal planar geometry to three Rh atoms. There are one shorter (2.84 Å) and two longer (2.86 Å) Sc–Rh bond lengths. In the fifth Sc site, Sc is bonded in a distorted linear geometry to two equivalent Rh atoms. Both Sc–Rh bond lengths are 2.93 Å. In the sixth Sc site, Sc is bonded in a single-bond geometry to three Rh atoms. There are one shorter (2.55 Å) and two longer (3.37 Å) Sc–Rh bond lengths. In the seventh Sc site, Sc is bonded in a distorted linear geometry to two Rh atoms. There are one shorter (2.63 Å) and one longer (2.97 Å) Sc–Rh bond lengths. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh atoms. There are one shorter (2.92 Å) and one longer (3.06 Å) Sc–Rh bond lengths. In the ninth Sc site, Sc is bonded in a distorted linear geometry to two Rh atoms. There are one shorter (2.62 Å) and one longer (3.01 Å) Sc–Rh bond lengths. There are four inequivalent Rh sites. In the first Rh site, Rh is bonded in a 12-coordinate geometry to twelve Sc atoms. In the second Rh site, Rh is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In the third Rh site, Rh is bonded in a cuboctahedral geometry to twelve equivalent Sc atoms. In the fourth Rh site, Rh is bonded in a 9-coordinate geometry to nine Sc atoms.
DOI: 10.17188/1205219
title: Materials Data on Y2Sn5Rh3 by Materials Project

description: Y2Rh3Sn5 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Y sites. In the first Y site, Y is bonded in a 1-coordinate geometry to five Rh and eight Sn atoms. There are a spread of Y–Rh bond distances ranging from 2.87–3.37 Å. There are a spread of Y–Sn bond distances ranging from 3.16–3.41 Å. In the second Y site, Y is bonded in a 8-coordinate geometry to two equivalent Rh and six Sn atoms. Both Y–Rh bond lengths are 3.27 Å. There are four shorter (3.18 Å) and two longer (3.20 Å) Y–Sn bond lengths. There are three inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to three Y and six Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.68–2.90 Å. In the second Rh site, Rh is bonded in a 7-coordinate geometry to seven Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.73–2.81 Å. In the third Rh site, Rh is bonded in a 9-coordinate geometry to four equivalent Y and five Sn atoms. There are a spread of Rh–Sn bond distances ranging from 2.64–2.79 Å. There are five inequivalent Sn sites. In the first Sn site, Sn is bonded in a 6-coordinate geometry to two equivalent Y and four Rh atoms. In the second Sn site, Sn is bonded in a 3-coordinate geometry to four Y, three Rh, and one Sn atom. The Sn–Sn bond length is 3.16 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four equivalent Y and four Rh atoms. In the fourth Sn site, Sn is bonded in a 5-coordinate geometry to two equivalent Y, three equivalent Rh, and one Sn atom. In the fifth Sn site, Sn is bonded in a 4-coordinate geometry to two equivalent Y and four Rh atoms.
DOI: 10.17188/1205220
title: Materials Data on TmRh2 by Materials Project

description: TmRh2 is Cubic Laves structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Tm is bonded in a 12-coordinate geometry to twelve equivalent Rh atoms. All Tm–Rh bond lengths are 3.12 Å. Rh is bonded to six equivalent Tm and six equivalent Rh atoms to form a mixture of face, edge, and corner-sharing RhTm6Rh6 cuboctahedra. All Rh–Rh bond lengths are 2.66 Å.