cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1683650
title: Materials Data on Sr2VAs2O9 by Materials Project

description: Sr2VAs2O9 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.63–2.91 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.55–2.80 Å. V4+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra and corners with four AsO4 tetrahedra. The corner-sharing octahedral tilt angles are 37°. There are a spread of V–O bond distances ranging from 1.71–2.13 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–55°. There is two shorter (1.69 Å) and two longer (1.75 Å) As–O bond length. In the second As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share corners with two equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 41–49°. There is two shorter (1.71 Å) and two longer (1.74 Å) As–O bond length. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one As5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Sr2+, one V4+, and one As5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, one V4+, and one As5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+ and two equivalent V4+ atoms. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one As5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two Sr2+ and one As5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V4+, and one As5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, one V4+, and one As5+ atom.
DOI: 10.17188/1683651
title: Materials Data on TbBiPt by Materials Project

description: TbPtBi is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Tb is bonded to four equivalent Pt and six equivalent Bi atoms to form a mixture of distorted corner and face-sharing TbBi6Pt4 tetrahedra. All Tb–Pt bond lengths are 2.93 Å. All Tb–Bi bond lengths are 3.38 Å. Pt is bonded in a body-centered cubic geometry to four equivalent Tb and four equivalent Bi atoms. All Pt–Bi bond lengths are 2.93 Å. Bi is bonded in a 10-coordinate geometry to six equivalent Tb and four equivalent Pt atoms.
DOI: 10.17188/1683652
title: Materials Data on Tb2MgSe4 by Materials Project

description: MgTb2Se4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Mg2+ is bonded to five Se2- atoms to form MgSe5 square pyramids that share corners with four TbSe6 octahedra, edges with four TbSe6 octahedra, and edges with four equivalent MgSe5 square pyramids. The corner-sharing octahedral tilt angles are 4°. There are a spread of Mg–Se bond distances ranging from 2.66–2.76 Å. There are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with three equivalent TbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with six TbSe6 octahedra, and an edgeedge with one MgSe5 square pyramid. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tb–Se bond distances ranging from 2.84–2.96 Å. In the second Tb3+ site, Tb3+ is bonded to six Se2- atoms to form TbSe6 octahedra that share corners with three equivalent TbSe6 octahedra, corners with two equivalent MgSe5 square pyramids, edges with four TbSe6 octahedra, and edges with three equivalent MgSe5 square pyramids. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Tb–Se bond distances ranging from 2.78–2.98 Å. There are four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mg2+ and two equivalent Tb3+ atoms to form a mixture of edge and corner-sharing SeTb2Mg3 square pyramids. In the second Se2- site, Se2- is bonded in a rectangular see-saw-like geometry to four Tb3+ atoms. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to three Tb3+ atoms. In the fourth Se2- site, Se2- is bonded to two equivalent Mg2+ and three Tb3+ atoms to form SeTb3Mg2 square pyramids that share corners with two equivalent SeTb2Mg3 square pyramids and edges with five SeTb3Mg2 square pyramids.
DOI: 10.17188/1683653
title: Materials Data on Sb2Te3 by Materials Project

description: Sb2Te3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Sb3+ is bonded in a 5-coordinate geometry to five Te2- atoms. There are a spread of Sb–Te bond distances ranging from 2.96–3.45 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 2-coordinate geometry to three equivalent Sb3+ and four Te2- atoms. There are a spread of Te–Te bond distances ranging from 3.30–3.78 Å. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to four equivalent Sb3+ and two equivalent Te2- atoms.
DOI: 10.17188/1683654
title: Materials Data on KMnP3HO10 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: 10.17188/1683655
title: Materials Data on Co3SnC12BrO12 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: 10.17188/1683656
title: Materials Data on Mn(GaSe2)2 by Materials Project

description: MnGa2Se4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. Mn2+ is bonded to four equivalent Se2- atoms to form MnSe4 tetrahedra that share corners with eight equivalent GaSe4 tetrahedra. All Mn–Se bond lengths are 2.54 Å. Ga3+ is bonded to four equivalent Se2- atoms to form GaSe4 tetrahedra that share corners with four equivalent MnSe4 tetrahedra and corners with four equivalent GaSe4 tetrahedra. All Ga–Se bond lengths are 2.47 Å. Se2- is bonded in a trigonal non-coplanar geometry to one Mn2+ and two equivalent Ga3+ atoms.
DOI: 10.17188/1683657
title: Materials Data on Y2AlAg by Materials Project

description: Y2AgAl is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Y is bonded in a body-centered cubic geometry to four equivalent Ag and four equivalent Al atoms. All Y–Ag bond lengths are 3.17 Å. All Y–Al bond lengths are 3.17 Å. Ag is bonded in a body-centered cubic geometry to eight equivalent Y atoms. Al is bonded in a body-centered cubic geometry to eight equivalent Y atoms.
DOI: 10.17188/1683658
title: Materials Data on Mg3HgAu2 by Materials Project

description: Mg3Au2Hg is Heusler-like structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded in a distorted body-centered cubic geometry to four equivalent Au and four equivalent Hg atoms. All Mg–Au bond lengths are 2.87 Å. All Mg–Hg bond lengths are 3.00 Å. In the second Mg site, Mg is bonded in a body-centered cubic geometry to eight equivalent Au atoms. All Mg–Au bond lengths are 2.89 Å. Au is bonded in a body-centered cubic geometry to eight Mg atoms. Hg is bonded in a distorted body-centered cubic geometry to eight equivalent Mg atoms.
DOI: 10.17188/1683659
title: Materials Data on Pb4S2O7 by Materials Project

description: Pb4SO7S crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of two hydrogen sulfide molecules and one Pb4SO7 sheet oriented in the (0, 0, 1) direction. In the Pb4SO7 sheet, there are four inequivalent Pb+2.50+ sites. In the first Pb+2.50+ site, Pb+2.50+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.44 Å. In the second Pb+2.50+ site, Pb+2.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.31–2.42 Å. In the third Pb+2.50+ site, Pb+2.50+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Pb–O bond distances ranging from 2.28–2.36 Å. In the fourth Pb+2.50+ site, Pb+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.29–2.91 Å. S2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.50 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Pb+2.50+ and one S2+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Pb+2.50+ and one S2+ atom. In the fourth O2- site, O2- is bonded to four Pb+2.50+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fifth O2- site, O2- is bonded to four Pb+2.50+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Pb+2.50+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Pb+2.50+ atoms.
DOI: 10.17188/1683660
title: Materials Data on K3Zr2NF12 by Materials Project

description: K3Zr2NF12 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of K–F bond distances ranging from 2.58–3.00 Å. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of K–F bond distances ranging from 2.65–3.14 Å. In the third K1+ site, K1+ is bonded in a 10-coordinate geometry to ten F1- atoms. There are a spread of K–F bond distances ranging from 2.59–3.29 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded in a 8-coordinate geometry to eight F1- atoms. There are a spread of Zr–F bond distances ranging from 2.05–2.43 Å. In the second Zr4+ site, Zr4+ is bonded to six F1- atoms to form distorted edge-sharing ZrF6 pentagonal pyramids. There are four shorter (2.00 Å) and two longer (2.16 Å) Zr–F bond lengths. N1+ is bonded in a single-bond geometry to one F1- atom. The N–F bond length is 1.36 Å. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one K1+ and one N1+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one K1+ and one Zr4+ atom. In the third F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one K1+ and two equivalent Zr4+ atoms. In the fourth F1- site, F1- is bonded in a distorted trigonal planar geometry to one K1+ and two equivalent Zr4+ atoms. In the fifth F1- site, F1- is bonded in a 3-coordinate geometry to three K1+ and two equivalent Zr4+ atoms. In the sixth F1- site, F1- is bonded in a distorted single-bond geometry to two K1+ and one Zr4+ atom. In the seventh F1- site, F1- is bonded in a 2-coordinate geometry to three K1+ and one Zr4+ atom. In the eighth F1- site, F1- is bonded in a 1-coordinate geometry to three K1+ and one Zr4+ atom.
DOI: 10.17188/1683661
title: Materials Data on MgSi2 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: 10.17188/1683662
title: Materials Data on VCuHPbO5 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: 10.17188/1683664
title: Materials Data on SnBr2 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: 10.17188/1683665
title: Materials Data on MgBi2 by Materials Project

description: Bi2Mg crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to ten equivalent Bi atoms. There are a spread of Mg–Bi bond distances ranging from 3.39–3.48 Å. Bi is bonded to five equivalent Mg and seven equivalent Bi atoms to form a mixture of distorted edge, corner, and face-sharing BiMg5Bi7 cuboctahedra. There are a spread of Bi–Bi bond distances ranging from 3.24–3.54 Å.
DOI: 10.17188/1683667
title: Materials Data on ZrSbRh by Materials Project

description: ZrRhSb is half-Heusler structured and crystallizes in the cubic F-43m space group. The structure is three-dimensional. Zr is bonded in a body-centered cubic geometry to four equivalent Rh and four equivalent Sb atoms. All Zr–Rh bond lengths are 2.82 Å. All Zr–Sb bond lengths are 2.82 Å. Rh is bonded to four equivalent Zr atoms to form distorted RhZr4 tetrahedra that share corners with four equivalent SbZr4 tetrahedra, corners with twelve equivalent RhZr4 tetrahedra, and edges with six equivalent SbZr4 tetrahedra. Sb is bonded to four equivalent Zr atoms to form distorted SbZr4 tetrahedra that share corners with four equivalent RhZr4 tetrahedra, corners with twelve equivalent SbZr4 tetrahedra, and edges with six equivalent RhZr4 tetrahedra.
DOI: 10.17188/1683669
title: Materials Data on EuAs by Materials Project

description: EuAs crystallizes in the hexagonal P-62m space group. The structure is three-dimensional. there are two inequivalent Eu3+ sites. In the first Eu3+ site, Eu3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are two shorter (3.08 Å) and four longer (3.11 Å) Eu–As bond lengths. In the second Eu3+ site, Eu3+ is bonded in a 6-coordinate geometry to six As3- atoms. There are four shorter (3.06 Å) and two longer (3.10 Å) Eu–As bond lengths. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to six Eu3+ atoms to form a mixture of distorted edge, corner, and face-sharing AsEu6 octahedra. The corner-sharing octahedra tilt angles range from 48–54°. In the second As3- site, As3- is bonded in a 6-coordinate geometry to six Eu3+ and one As3- atom. The As–As bond length is 2.83 Å.
DOI: 10.17188/1683670
title: Materials Data on Dy2(B2Rh3)3 by Materials Project

description: Dy2(Rh3B2)3 crystallizes in the hexagonal P6/mmm space group. The structure is three-dimensional. Dy is bonded in a 6-coordinate geometry to six equivalent Rh atoms. All Dy–Rh bond lengths are 3.02 Å. There are two inequivalent Rh sites. In the first Rh site, Rh is bonded in a 4-coordinate geometry to two equivalent Dy and four B atoms. There are two shorter (2.15 Å) and two longer (2.17 Å) Rh–B bond lengths. In the second Rh site, Rh is bonded in a distorted square co-planar geometry to four equivalent B atoms. All Rh–B bond lengths are 2.16 Å. There are two inequivalent B sites. In the first B site, B is bonded to six equivalent Rh atoms to form distorted edge-sharing BRh6 pentagonal pyramids. In the second B site, B is bonded in a 6-coordinate geometry to six Rh atoms.
DOI: 10.17188/1683671
title: Materials Data on La3Gd(BrO)4 by Materials Project

description: GdLa(OBr)2(LaOBr)2 crystallizes in the tetragonal P4mm space group. The structure is two-dimensional and consists of one GdLa(OBr)2 sheet oriented in the (0, 0, 1) direction and one LaOBr sheet oriented in the (0, 0, 1) direction. In the GdLa(OBr)2 sheet, Gd3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All Gd–O bond lengths are 2.33 Å. All Gd–Br bond lengths are 3.31 Å. La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.29 Å. O2- is bonded to two equivalent Gd3+ and two equivalent La3+ atoms to form a mixture of edge and corner-sharing OLa2Gd2 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent Gd3+ atoms. In the LaOBr sheet, there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.30 Å. In the second La3+ site, La3+ is bonded in a 4-coordinate geometry to four equivalent O2- and four equivalent Br1- atoms. All La–O bond lengths are 2.39 Å. All La–Br bond lengths are 3.29 Å. O2- is bonded to four La3+ atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. There are two inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to four equivalent La3+ atoms.
DOI: 10.17188/1683672
title: Materials Data on ZnAgN 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: 10.17188/1683673
title: Materials Data on Li4Ni3Sn5O16 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: 10.17188/1683674
title: Materials Data on Na2HgPb by Materials Project

description: Na2HgPb crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. Na is bonded in a 2-coordinate geometry to four equivalent Hg and four equivalent Pb atoms. There are two shorter (3.47 Å) and two longer (3.69 Å) Na–Hg bond lengths. There are a spread of Na–Pb bond distances ranging from 3.23–3.60 Å. Hg is bonded to eight equivalent Na, two equivalent Hg, and two equivalent Pb atoms to form a mixture of distorted face, edge, and corner-sharing HgNa8Hg2Pb2 cuboctahedra. Both Hg–Hg bond lengths are 3.08 Å. Both Hg–Pb bond lengths are 3.05 Å. Pb is bonded in a 10-coordinate geometry to eight equivalent Na and two equivalent Hg atoms.
DOI: 10.17188/1683675
title: Materials Data on Ga3Si by Materials Project

description: Ga3Si is alpha bismuth trifluoride structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. there are two inequivalent Ga sites. In the first Ga site, Ga is bonded in a body-centered cubic geometry to four equivalent Ga and four equivalent Si atoms. All Ga–Ga bond lengths are 2.87 Å. All Ga–Si bond lengths are 2.87 Å. In the second Ga site, Ga is bonded in a body-centered cubic geometry to eight equivalent Ga atoms. Si is bonded in a body-centered cubic geometry to eight equivalent Ga atoms.
DOI: 10.17188/1683676
title: Materials Data on Li5V3P8O29 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: 10.17188/1683677
title: Materials Data on Li2H2SeO5 by Materials Project

description: Li2H2SeO5 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with four equivalent SeO4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.02 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three LiO4 tetrahedra and corners with three equivalent SeO4 tetrahedra. There is three shorter (1.98 Å) and one longer (1.99 Å) Li–O bond length. There are two 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 0.99 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.98 Å. Se6+ is bonded to four O2- atoms to form SeO4 tetrahedra that share corners with seven LiO4 tetrahedra. There is three shorter (1.67 Å) and one longer (1.68 Å) Se–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one Se6+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two equivalent Li1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two H1+ atoms.
DOI: 10.17188/1683678
title: Materials Data on Ti3AlSe2ClO8 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: 10.17188/1683679
title: Materials Data on PrMn2SiGe by Materials Project

description: PrMn2GeSi crystallizes in the tetragonal I4mm space group. The structure is three-dimensional. Pr is bonded in a 8-coordinate geometry to eight equivalent Mn, four equivalent Ge, and four equivalent Si atoms. There are four shorter (3.32 Å) and four longer (3.41 Å) Pr–Mn bond lengths. All Pr–Ge bond lengths are 3.12 Å. All Pr–Si bond lengths are 3.13 Å. Mn is bonded to four equivalent Pr, two equivalent Ge, and two equivalent Si atoms to form a mixture of edge, face, and corner-sharing MnPr4Si2Ge2 tetrahedra. Both Mn–Ge bond lengths are 2.46 Å. Both Mn–Si bond lengths are 2.37 Å. Ge is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Mn, and one Si atom. The Ge–Si bond length is 2.70 Å. Si is bonded in a 9-coordinate geometry to four equivalent Pr, four equivalent Mn, and one Ge atom.
DOI: 10.17188/1683680
title: Materials Data on Ga4BiAs3 by Materials Project

description: Ga4As3Bi is Lavarevi\'{c}ite structured and crystallizes in the cubic P-43m space group. The structure is three-dimensional and consists of one bismuth molecule and one Ga4As3 framework. In the Ga4As3 framework, Ga2+ is bonded in a trigonal non-coplanar geometry to three equivalent As3- atoms. All Ga–As bond lengths are 2.54 Å. As3- is bonded to four equivalent Ga2+ atoms to form corner-sharing AsGa4 tetrahedra.