cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1746889
title: Materials Data on Y2Ge5Rh3 by Materials Project

description: Y2Rh3Ge5 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y is bonded in a 1-coordinate geometry to eight Ge atoms. There are a spread of Y–Ge bond distances ranging from 3.00–3.32 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 6-coordinate geometry to six Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.51–2.70 Å. In the second Rh site, Rh is bonded in a 5-coordinate geometry to five Ge atoms. There are a spread of Rh–Ge bond distances ranging from 2.40–2.52 Å. There are four inequivalent Ge sites. In the first Ge site, Ge is bonded in a 9-coordinate geometry to four equivalent Y, three Rh, and two Ge atoms. Both Ge–Ge bond lengths are 2.69 Å. In the second Ge site, Ge is bonded in a 3-coordinate geometry to three Rh and four Ge atoms. Both Ge–Ge bond lengths are 2.98 Å. In the third Ge site, Ge is bonded in a 4-coordinate geometry to four equivalent Y and four equivalent Rh atoms. In the fourth Ge site, Ge is bonded in a 2-coordinate geometry to four equivalent Y, three Rh, and four Ge atoms.
DOI: 10.17188/1746891
title: Materials Data on RbSnN 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: 10.17188/1746892
title: Materials Data on Tb2ZrAl9 by Materials Project

description: Tb2ZrAl9 is Uranium Silicide-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Tb is bonded to twelve Al atoms to form TbAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent TbAl12 cuboctahedra, edges with twenty AlZr4Al8 cuboctahedra, a faceface with one ZrAl12 cuboctahedra, faces with five equivalent TbAl12 cuboctahedra, and faces with eight AlTb2Zr2Al8 cuboctahedra. There are a spread of Tb–Al bond distances ranging from 2.99–3.02 Å. Zr is bonded to twelve Al atoms to form ZrAl12 cuboctahedra that share corners with four equivalent ZrAl12 cuboctahedra, corners with eight equivalent TbAl12 cuboctahedra, edges with sixteen equivalent AlTb2Zr2Al8 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. There are eight shorter (2.92 Å) and four longer (2.99 Å) Zr–Al bond lengths. There are four inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Zr and eight equivalent Al atoms to form AlZr4Al8 cuboctahedra that share corners with four equivalent AlZr4Al8 cuboctahedra, edges with eight equivalent TbAl12 cuboctahedra, edges with sixteen equivalent AlTb2Zr2Al8 cuboctahedra, faces with four equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.92 Å. In the second Al site, Al is bonded in a distorted rectangular see-saw-like geometry to four equivalent Tb and eight Al atoms. There are four shorter (2.99 Å) and four longer (3.04 Å) Al–Al bond lengths. In the third Al site, Al is bonded to two equivalent Tb, two equivalent Zr, and eight Al atoms to form distorted AlTb2Zr2Al8 cuboctahedra that share corners with twelve AlTb2Zr2Al8 cuboctahedra, edges with four equivalent TbAl12 cuboctahedra, edges with four equivalent ZrAl12 cuboctahedra, edges with twelve AlZr4Al8 cuboctahedra, faces with two equivalent TbAl12 cuboctahedra, faces with two equivalent ZrAl12 cuboctahedra, and faces with twelve AlZr4Al8 cuboctahedra. All Al–Al bond lengths are 2.99 Å. In the fourth Al site, Al is bonded to four equivalent Tb and eight Al atoms to form distorted AlTb4Al8 cuboctahedra that share corners with twelve AlTb2Zr2Al8 cuboctahedra, edges with eight equivalent TbAl12 cuboctahedra, edges with eight equivalent AlTb2Zr2Al8 cuboctahedra, faces with four equivalent TbAl12 cuboctahedra, and faces with ten AlTb2Zr2Al8 cuboctahedra. All Al–Al bond lengths are 2.99 Å.
DOI: 10.17188/1746894
title: Materials Data on V4O7F5 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: 10.17188/1746895
title: Materials Data on Co2OF3 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: 10.17188/1746896
title: Materials Data on Sr2Mg by Materials Project

description: Sr2Mg1 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded to eight Sr and four equivalent Mg atoms to form a mixture of distorted face, edge, and corner-sharing SrSr8Mg4 cuboctahedra. There are a spread of Sr–Sr bond distances ranging from 3.90–4.01 Å. There are two shorter (3.90 Å) and two longer (3.94 Å) Sr–Mg bond lengths. In the second Sr site, Sr is bonded to six equivalent Sr and six equivalent Mg atoms to form SrSr6Mg6 cuboctahedra that share corners with six equivalent SrSr6Mg6 cuboctahedra, edges with eighteen SrSr8Mg4 cuboctahedra, and faces with twelve equivalent SrSr8Mg4 cuboctahedra. All Sr–Mg bond lengths are 3.97 Å. Mg is bonded in a 9-coordinate geometry to nine Sr atoms.
DOI: 10.17188/1746897
title: Materials Data on EuCrO3 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: 10.17188/1746898
title: Materials Data on TiSiIr by Materials Project

description: TiIrSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti is bonded in a 11-coordinate geometry to six equivalent Ir and five equivalent Si atoms. There are a spread of Ti–Ir bond distances ranging from 2.88–2.92 Å. There are a spread of Ti–Si bond distances ranging from 2.70–2.73 Å. Ir is bonded in a 4-coordinate geometry to six equivalent Ti and four equivalent Si atoms. There are a spread of Ir–Si bond distances ranging from 2.39–2.46 Å. Si is bonded in a 9-coordinate geometry to five equivalent Ti and four equivalent Ir atoms.
DOI: 10.17188/1746900
title: Materials Data on Tm3Sn by Materials Project

description: Tm3Sn is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Tm sites. In the first Tm site, Tm is bonded to eight Tm and four equivalent Sn atoms to form distorted TmTm8Sn4 cuboctahedra that share corners with twelve equivalent TmTm8Sn4 cuboctahedra, edges with eight equivalent TmTm8Sn4 cuboctahedra, edges with eight equivalent SnTm12 cuboctahedra, faces with four equivalent SnTm12 cuboctahedra, and faces with ten equivalent TmTm8Sn4 cuboctahedra. There are four shorter (3.25 Å) and four longer (3.46 Å) Tm–Tm bond lengths. All Tm–Sn bond lengths are 3.46 Å. In the second Tm site, Tm is bonded in a square co-planar geometry to eight equivalent Tm and four equivalent Sn atoms. All Tm–Sn bond lengths are 3.25 Å. Sn is bonded to twelve Tm atoms to form SnTm12 cuboctahedra that share corners with four equivalent SnTm12 cuboctahedra, edges with eight equivalent SnTm12 cuboctahedra, edges with sixteen equivalent TmTm8Sn4 cuboctahedra, faces with four equivalent SnTm12 cuboctahedra, and faces with eight equivalent TmTm8Sn4 cuboctahedra.
DOI: 10.17188/1746901
title: Materials Data on Fe3O4 by Materials Project

description: Fe3O4 is Hausmannite structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are seven inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.09–2.14 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. All Fe–O bond lengths are 2.07 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.04 Å) and four longer (2.06 Å) Fe–O bond lengths. In the fourth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are two shorter (2.06 Å) and four longer (2.07 Å) Fe–O bond lengths. In the fifth Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are four shorter (2.14 Å) and two longer (2.17 Å) Fe–O bond lengths. In the sixth Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–58°. There are a spread of Fe–O bond distances ranging from 1.93–1.95 Å. In the seventh Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form corner-sharing FeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–59°. There are a spread of Fe–O bond distances ranging from 1.90–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Fe+2.67+ atoms.
DOI: 10.17188/1746903
title: Materials Data on CaV2O4 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: 10.17188/1746905
title: Materials Data on Lu(CuSn)2 by Materials Project

description: Lu(CuSn)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to eight Cu and eight Sn atoms. All Lu–Cu bond lengths are 3.34 Å. There are four shorter (3.24 Å) and four longer (3.64 Å) Lu–Sn bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to four equivalent Lu, four equivalent Cu, and four equivalent Sn atoms. All Cu–Cu bond lengths are 3.04 Å. All Cu–Sn bond lengths are 2.60 Å. In the second Cu site, Cu is bonded in a 9-coordinate geometry to four equivalent Lu and five Sn atoms. There are one shorter (2.47 Å) and four longer (2.66 Å) Cu–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Lu and four equivalent Cu atoms to form a mixture of distorted edge and face-sharing SnLu4Cu4 tetrahedra. In the second Sn site, Sn is bonded in a 9-coordinate geometry to four equivalent Lu and five Cu atoms.
DOI: 10.17188/1746906
title: Materials Data on Rb3TbCl6 by Materials Project

description: Rb3TbCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.53–3.84 Å. In the second Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.25–3.70 Å. In the third Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Rb–Cl bond distances ranging from 3.29–3.73 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Tb–Cl bond distances ranging from 2.64–2.67 Å. In the second Tb3+ site, Tb3+ is bonded in an octahedral geometry to six Cl1- atoms. There are a spread of Tb–Cl bond distances ranging from 2.65–2.68 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tb3+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tb3+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tb3+ atom. In the fourth Cl1- site, Cl1- is bonded to four Rb1+ and one Tb3+ atom to form distorted face-sharing ClRb4Tb square pyramids. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Rb1+ and one Tb3+ atom. In the sixth Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four Rb1+ and one Tb3+ atom.
DOI: 10.17188/1746907
title: Materials Data on Mn6O11F 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: 10.17188/1746909
title: Materials Data on MnAl2Tc by Materials Project

description: TcMnAl2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Tc is bonded in a distorted body-centered cubic geometry to six equivalent Mn and eight equivalent Al atoms. All Tc–Mn bond lengths are 3.04 Å. All Tc–Al bond lengths are 2.63 Å. Mn is bonded in a distorted body-centered cubic geometry to six equivalent Tc and eight equivalent Al atoms. All Mn–Al bond lengths are 2.63 Å. Al is bonded in a body-centered cubic geometry to four equivalent Tc and four equivalent Mn atoms.
DOI: 10.17188/1746910
title: Materials Data on YPd3S4 by Materials Project

description: YPd3S4 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to eight equivalent S atoms. All Y–S bond lengths are 2.91 Å. Pd is bonded in a square co-planar geometry to four equivalent S atoms. All Pd–S bond lengths are 2.37 Å. S is bonded to two equivalent Y and three equivalent Pd atoms to form a mixture of corner and edge-sharing SY2Pd3 trigonal bipyramids.
DOI: 10.17188/1746911
title: Materials Data on LiTb(SO4)2 by Materials Project

description: LiTb(SO4)2 crystallizes in the tetragonal P-4n2 space group. The structure is three-dimensional. Li1+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Li–O bond lengths are 1.89 Å. Tb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.40 Å) and four longer (2.45 Å) Tb–O bond lengths. S6+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.48 Å) and two longer (1.51 Å) S–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Tb3+, and one S6+ atom. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Tb3+ and one S6+ atom.
DOI: 10.17188/1746912
title: Materials Data on Sr2Ni(PO4)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: 10.17188/1746913
title: Materials Data on LiSn3 by Materials Project

description: LiSn3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Li is bonded to twelve Sn atoms to form LiSn12 cuboctahedra that share corners with four equivalent LiSn12 cuboctahedra, edges with eight equivalent LiSn12 cuboctahedra, edges with sixteen equivalent SnLi4Sn8 cuboctahedra, faces with four equivalent LiSn12 cuboctahedra, and faces with eight equivalent SnLi4Sn8 cuboctahedra. There are four shorter (3.24 Å) and eight longer (3.32 Å) Li–Sn bond lengths. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded to four equivalent Li and eight Sn atoms to form distorted SnLi4Sn8 cuboctahedra that share corners with twelve equivalent SnLi4Sn8 cuboctahedra, edges with eight equivalent LiSn12 cuboctahedra, edges with eight equivalent SnLi4Sn8 cuboctahedra, faces with four equivalent LiSn12 cuboctahedra, and faces with ten equivalent SnLi4Sn8 cuboctahedra. There are four shorter (3.24 Å) and four longer (3.32 Å) Sn–Sn bond lengths. In the second Sn site, Sn is bonded in a distorted square co-planar geometry to four equivalent Li and eight equivalent Sn atoms.
DOI: 10.17188/1746914
title: Materials Data on KNa3Mg4F12 by Materials Project

description: KNa3Mg4F12 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. K1+ is bonded in a 12-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.56–2.99 Å. There are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.40–2.79 Å. In the second Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.38–2.67 Å. In the third Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Na–F bond distances ranging from 2.37–2.75 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 16–28°. There are a spread of Mg–F bond distances ranging from 1.99–2.04 Å. In the second Mg2+ site, Mg2+ is bonded to six F1- atoms to form corner-sharing MgF6 octahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of Mg–F bond distances ranging from 1.98–2.05 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a 5-coordinate geometry to one K1+, two Na1+, and two Mg2+ atoms. In the second F1- site, F1- is bonded in a 5-coordinate geometry to one K1+, two Na1+, and two Mg2+ atoms. In the third F1- site, F1- is bonded in a 5-coordinate geometry to three Na1+ and two Mg2+ atoms. In the fourth F1- site, F1- is bonded in a 5-coordinate geometry to one K1+, two Na1+, and two Mg2+ atoms. In the fifth F1- site, F1- is bonded in a 5-coordinate geometry to two equivalent K1+, one Na1+, and two equivalent Mg2+ atoms. In the sixth F1- site, F1- is bonded in a 4-coordinate geometry to two equivalent K1+, one Na1+, and two equivalent Mg2+ atoms. In the seventh F1- site, F1- is bonded in a 4-coordinate geometry to two Na1+ and two equivalent Mg2+ atoms. In the eighth F1- site, F1- is bonded in a distorted tetrahedral geometry to two Na1+ and two equivalent Mg2+ atoms.
DOI: 10.17188/1746915
title: Materials Data on LiMn2P2O9 by Materials Project

description: LiMn2P2O9 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.14–2.37 Å. There are two inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with three equivalent PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Mn–O bond distances ranging from 1.90–1.99 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and edges with two equivalent MnO6 octahedra. The corner-sharing octahedral tilt angles are 53°. There are four shorter (1.99 Å) and two longer (2.11 Å) Mn–O bond lengths. 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 five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. There is one shorter (1.53 Å) and three 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 two equivalent MnO6 octahedra and an edgeedge with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to three Mn+3.50+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.50+ and one P5+ atom. In the fifth O2- site, O2- is bonded in an L-shaped geometry to one Mn+3.50+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Mn+3.50+ and one P5+ atom.
DOI: 10.17188/1746916
title: Materials Data on BaMo(PO4)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: 10.17188/1746917
title: Materials Data on TiSiPt by Materials Project

description: TiPtSi crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ti2+ is bonded to five equivalent Si4- atoms to form distorted TiSi5 trigonal bipyramids that share corners with eight equivalent PtSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with six equivalent PtSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Ti–Si bond distances ranging from 2.65–2.78 Å. Pt2+ is bonded to four equivalent Si4- atoms to form PtSi4 tetrahedra that share corners with eight equivalent PtSi4 tetrahedra, corners with eight equivalent TiSi5 trigonal bipyramids, edges with two equivalent PtSi4 tetrahedra, and edges with six equivalent TiSi5 trigonal bipyramids. There are a spread of Pt–Si bond distances ranging from 2.40–2.53 Å. Si4- is bonded in a 9-coordinate geometry to five equivalent Ti2+ and four equivalent Pt2+ atoms.