cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1699991
title: Materials Data on Li4Zn(PS4)2 by Materials Project

description: Li4Zn(PS4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.44 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.46 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with three LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.44 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.74 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.40 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three equivalent ZnS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.11 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the seventh S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the eighth S2- site, S2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom.
DOI: 10.17188/1699992
title: Materials Data on Fe3(P2O7)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: 10.17188/1699993
title: Materials Data on SrMg2 by Materials Project

description: Mg2Sr crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Sr is bonded in a 12-coordinate geometry to six equivalent Sr and six Mg atoms. There are four shorter (3.73 Å) and two longer (3.92 Å) Sr–Sr bond lengths. There are a spread of Sr–Mg bond distances ranging from 3.54–3.96 Å. There are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to four equivalent Sr and two equivalent Mg atoms. Both Mg–Mg bond lengths are 3.16 Å. In the second Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Sr and four Mg atoms. Both Mg–Mg bond lengths are 3.29 Å.
DOI: 10.17188/1699994
title: Materials Data on MgBi by Materials Project

description: MgBi crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are three inequivalent Mg sites. In the first Mg site, Mg is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Mg–Bi bond distances ranging from 2.95–3.19 Å. In the second Mg site, Mg is bonded in a 12-coordinate geometry to five Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.12–3.23 Å. In the third Mg site, Mg is bonded in a 5-coordinate geometry to five Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.36–3.49 Å. There are three inequivalent Bi sites. In the first Bi site, Bi is bonded in a 4-coordinate geometry to four Mg atoms. In the second Bi site, Bi is bonded in a 6-coordinate geometry to six Mg atoms. In the third Bi site, Bi is bonded in a 10-coordinate geometry to five Mg atoms.
DOI: 10.17188/1699996
title: Materials Data on Y4AlGe8 by Materials Project

description: Y4AlGe8 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are four inequivalent Y sites. In the first Y site, Y is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Y–Ge bond distances ranging from 3.02–3.23 Å. In the second Y site, Y is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Y–Ge bond distances ranging from 2.97–3.11 Å. In the third Y site, Y is bonded in a 8-coordinate geometry to four equivalent Al and ten Ge atoms. All Y–Al bond lengths are 3.15 Å. There are a spread of Y–Ge bond distances ranging from 3.14–3.52 Å. In the fourth Y site, Y is bonded in a 10-coordinate geometry to ten Ge atoms. There are a spread of Y–Ge bond distances ranging from 3.02–3.24 Å. Al is bonded in a 9-coordinate geometry to four equivalent Y and five Ge atoms. There are a spread of Al–Ge bond distances ranging from 2.41–2.56 Å. There are eight inequivalent Ge sites. In the first Ge site, Ge is bonded in a 1-coordinate geometry to six Y, one Al, and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.61 Å. In the second Ge site, Ge is bonded in a 8-coordinate geometry to six Y and two equivalent Ge atoms. Both Ge–Ge bond lengths are 2.62 Å. In the third Ge site, Ge is bonded in a 8-coordinate geometry to six Y and two equivalent Ge atoms. In the fourth Ge site, Ge is bonded in a 4-coordinate geometry to six Y and two equivalent Ge atoms. In the fifth Ge site, Ge is bonded in a 4-coordinate geometry to four Y, two equivalent Al, and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.91 Å. In the sixth Ge site, Ge is bonded in a 8-coordinate geometry to four Y and four equivalent Ge atoms. All Ge–Ge bond lengths are 2.91 Å. In the seventh Ge site, Ge is bonded in a 4-coordinate geometry to four Y, two equivalent Al, and four equivalent Ge atoms. In the eighth Ge site, Ge is bonded in a 8-coordinate geometry to four Y and four equivalent Ge atoms.
DOI: 10.17188/1699997
title: Materials Data on BeAlPd2 by Materials Project

description: BePd2Al crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two BePd2Al ribbons oriented in the (1, 0, 0) direction. Be is bonded in a linear geometry to two equivalent Pd atoms. Both Be–Pd bond lengths are 2.13 Å. Pd is bonded in a linear geometry to one Be and one Al atom. The Pd–Al bond length is 2.33 Å. Al is bonded in a linear geometry to two equivalent Pd atoms.
DOI: 10.17188/1699998
title: Materials Data on Zn2H10N12O5 by Materials Project

description: (ZnH4(N3O)2)2H2O crystallizes in the monoclinic P2/c space group. The structure is one-dimensional and consists of two water molecules and two ZnH4(N3O)2 ribbons oriented in the (0, 1, 0) direction. In each ZnH4(N3O)2 ribbon, Zn2+ is bonded to four N+0.33- and two O2- atoms to form edge-sharing ZnN4O2 octahedra. There are a spread of Zn–N bond distances ranging from 2.12–2.16 Å. There are one shorter (2.24 Å) and one longer (2.27 Å) Zn–O bond lengths. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a distorted single-bond geometry to one N+0.33- atom. The N–N bond length is 1.16 Å. In the second N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one N+0.33- atom. The N–N bond length is 1.21 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.16 Å. In the fourth N+0.33- site, N+0.33- is bonded in a single-bond geometry to one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a distorted trigonal planar geometry to two equivalent Zn2+ and one N+0.33- atom. The N–N bond length is 1.21 Å. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and two H1+ atoms.
DOI: 10.17188/1699999
title: Materials Data on Cs2UC2S2(NO2)4 by Materials Project

description: Cs2UC2S2(NO2)4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 10-coordinate geometry to four equivalent S2- and six O2- atoms. There are two shorter (3.67 Å) and two longer (3.77 Å) Cs–S bond lengths. There are a spread of Cs–O bond distances ranging from 3.24–3.50 Å. In the second Cs1+ site, Cs1+ is bonded in a 5-coordinate geometry to two equivalent S2- and seven O2- atoms. Both Cs–S bond lengths are 4.02 Å. There are a spread of Cs–O bond distances ranging from 3.28–3.73 Å. U6+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.81 Å) and one longer (1.82 Å) U–O bond length. C4+ is bonded in a distorted linear geometry to one N1+ and one S2- atom. The C–N bond length is 1.19 Å. The C–S bond length is 1.61 Å. There are two inequivalent N1+ sites. In the first N1+ site, N1+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.23–1.29 Å. In the second N1+ site, N1+ is bonded in a single-bond geometry to one C4+ atom. S2- is bonded in a 1-coordinate geometry to three Cs1+ and one C4+ atom. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one N1+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to two Cs1+ and one U6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Cs1+ and one N1+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Cs1+ and one U6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Cs1+ and one N1+ atom.
DOI: 10.17188/1700000
title: Materials Data on Pm3Cd by Materials Project

description: Pm3Cd is beta Cu3Ti-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Pm is bonded in a 12-coordinate geometry to eight equivalent Pm and four equivalent Cd atoms. There are a spread of Pm–Pm bond distances ranging from 3.40–3.73 Å. There are two shorter (3.41 Å) and two longer (3.57 Å) Pm–Cd bond lengths. Cd is bonded to twelve equivalent Pm atoms to form a mixture of corner and face-sharing CdPm12 cuboctahedra.
DOI: 10.17188/1700001
title: Materials Data on AlAg3 by Materials Project

description: Ag3Al crystallizes in the trigonal R3 space group. The structure is three-dimensional. there are five inequivalent Ag sites. In the first Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four Al atoms. There are a spread of Ag–Ag bond distances ranging from 2.91–2.99 Å. There are a spread of Ag–Al bond distances ranging from 2.81–3.06 Å. In the second Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four Al atoms. There are a spread of Ag–Ag bond distances ranging from 2.95–3.00 Å. There are a spread of Ag–Al bond distances ranging from 2.80–3.10 Å. In the third Ag site, Ag is bonded in a 12-coordinate geometry to eight Ag and four Al atoms. There are a spread of Ag–Ag bond distances ranging from 2.93–3.01 Å. There are a spread of Ag–Al bond distances ranging from 2.81–3.03 Å. In the fourth Ag site, Ag is bonded in a 12-coordinate geometry to nine Ag and three Al atoms. There are a spread of Ag–Ag bond distances ranging from 2.91–2.97 Å. There are a spread of Ag–Al bond distances ranging from 2.78–3.00 Å. In the fifth Ag site, Ag is bonded in a distorted trigonal planar geometry to nine Ag and three Al atoms. There are two shorter (2.62 Å) and one longer (2.64 Å) Ag–Al bond lengths. There are three inequivalent Al sites. In the first Al site, Al is bonded to twelve Ag atoms to form a mixture of distorted face and corner-sharing AlAg12 cuboctahedra. In the second Al site, Al is bonded to eleven Ag and one Al atom to form a mixture of distorted face and corner-sharing AlAlAg11 cuboctahedra. The Al–Al bond length is 2.72 Å. In the third Al site, Al is bonded to nine Ag and three equivalent Al atoms to form a mixture of distorted face and corner-sharing AlAl3Ag9 cuboctahedra.
DOI: 10.17188/1700005
title: Materials Data on Li2VNi(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: 10.17188/1700006
title: Materials Data on SbPb by Materials Project

description: PbSb crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Pb2+ is bonded in a 8-coordinate geometry to four equivalent Sb2- atoms. All Pb–Sb bond lengths are 3.43 Å. Sb2- is bonded in a distorted body-centered cubic geometry to four equivalent Pb2+ and four equivalent Sb2- atoms. All Sb–Sb bond lengths are 3.39 Å.
DOI: 10.17188/1700007
title: Materials Data on CaAsO4 by Materials Project

description: CaAsO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with six AsO4 tetrahedra and an edgeedge with one CaO6 octahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.45 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.71 Å. There are two inequivalent As sites. In the first As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with four equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 36–63°. There are a spread of As–O bond distances ranging from 1.71–1.73 Å. In the second As site, As is bonded to four O atoms to form AsO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–67°. There are a spread of As–O bond distances ranging from 1.71–1.75 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Ca and one As atom. In the second O site, O is bonded in a 4-coordinate geometry to three Ca and one As atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one As atom. In the fourth O site, O is bonded in a 2-coordinate geometry to two Ca and one As atom. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and one As atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ca and one As atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Ca and one As atom.
DOI: 10.17188/1700008
title: Materials Data on In2CuTe3Br by Materials Project

description: CuIn2Te3Br is alpha U-like structured and crystallizes in the triclinic P1 space group. The structure is zero-dimensional and consists of one CuIn2Te3Br cluster. Cu1+ is bonded in a distorted L-shaped geometry to one Te2- and one Br1- atom. The Cu–Te bond length is 2.04 Å. The Cu–Br bond length is 2.27 Å. There are two inequivalent In3+ sites. In the first In3+ site, In3+ is bonded in an L-shaped geometry to two Te2- atoms. There are one shorter (2.25 Å) and one longer (2.31 Å) In–Te bond lengths. In the second In3+ site, In3+ is bonded in a 2-coordinate geometry to one Te2- and one Br1- atom. The In–Te bond length is 2.40 Å. The In–Br bond length is 2.31 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted single-bond geometry to one Cu1+ atom. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to two In3+ atoms. In the third Te2- site, Te2- is bonded in a single-bond geometry to one In3+ atom. Br1- is bonded in a distorted L-shaped geometry to one Cu1+ and one In3+ atom.
DOI: 10.17188/1700009
title: Materials Data on Li4CoO4 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: 10.17188/1700010
title: Materials Data on In11S16 by Materials Project

description: In11S16 is beta indium sulfide-like structured and crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent In+2.91+ sites. In the first In+2.91+ site, In+2.91+ is bonded to six S2- atoms to form InS6 octahedra that share corners with five InS4 tetrahedra and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.54–2.69 Å. In the second In+2.91+ site, In+2.91+ is bonded to six S2- atoms to form InS6 octahedra that share corners with four InS4 tetrahedra and edges with six InS6 octahedra. There are a spread of In–S bond distances ranging from 2.59–2.73 Å. In the third In+2.91+ site, In+2.91+ is bonded to four equivalent S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. All In–S bond lengths are 2.50 Å. In the fourth In+2.91+ site, In+2.91+ is bonded to four S2- atoms to form corner-sharing InS4 tetrahedra. The corner-sharing octahedra tilt angles range from 55–63°. There are two shorter (2.57 Å) and two longer (2.60 Å) In–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.91+ atoms. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to three In+2.91+ atoms. In the third S2- site, S2- is bonded in a rectangular see-saw-like geometry to four In+2.91+ atoms. In the fourth S2- site, S2- is bonded to four In+2.91+ atoms to form a mixture of distorted corner and edge-sharing SIn4 trigonal pyramids.
DOI: 10.17188/1700011
title: Materials Data on YZrO14 by Materials Project

description: YO2ZrO12 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional and consists of one YO2 framework and one ZrO12 framework. In the YO2 framework, Y is bonded to four equivalent O atoms to form corner-sharing YO4 tetrahedra. All Y–O bond lengths are 2.57 Å. O is bonded in a linear geometry to two equivalent Y atoms. In the ZrO12 framework, Zr is bonded in a 12-coordinate geometry to twelve equivalent O atoms. All Zr–O bond lengths are 2.63 Å. O is bonded in a 4-coordinate geometry to one Zr and three equivalent O atoms. There is two shorter (1.56 Å) and one longer (2.02 Å) O–O bond length.
DOI: 10.17188/1700012
title: Materials Data on DyMn2O4 by Materials Project

description: DyMn2O4 is Spinel structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Dy3+ is bonded to four O2- atoms to form DyO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are three shorter (2.16 Å) and one longer (2.17 Å) Dy–O bond lengths. There are three inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent DyO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (1.98 Å) and two longer (2.40 Å) Mn–O bond lengths. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent DyO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.21 Å) and two longer (2.23 Å) Mn–O bond lengths. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six equivalent DyO4 tetrahedra and edges with six MnO6 octahedra. There are four shorter (2.09 Å) and two longer (2.31 Å) Mn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Dy3+ and three Mn+2.50+ atoms. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Dy3+ and three Mn+2.50+ atoms. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Dy3+ and three Mn+2.50+ atoms.
DOI: 10.17188/1700013
title: Materials Data on Mg2IrPt by Materials Project

description: Mg2IrPt crystallizes in the orthorhombic Immm space group. The structure is one-dimensional and consists of two Mg2IrPt ribbons oriented in the (1, 0, 0) direction. Mg is bonded in a linear geometry to one Ir and one Pt atom. The Mg–Ir bond length is 2.53 Å. The Mg–Pt bond length is 2.46 Å. Ir is bonded in a linear geometry to two equivalent Mg atoms. Pt is bonded in a linear geometry to two equivalent Mg atoms.
DOI: 10.17188/1700015
title: Materials Data on Si2Rh3 by Materials Project

description: Rh3Si2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. there are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 5-coordinate geometry to five equivalent Si atoms. There are a spread of Rh–Si bond distances ranging from 2.40–2.70 Å. In the second Rh site, Rh is bonded in a 6-coordinate geometry to six equivalent Si atoms. All Rh–Si bond lengths are 2.53 Å. Si is bonded in a body-centered cubic geometry to eight Rh atoms.
DOI: 10.17188/1700016
title: Materials Data on CrF4 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: 10.17188/1700017
title: Materials Data on Li4V3Cu3(SbO8)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