cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270758
title: Materials Data on Na3Cr2(PS4)3 by Materials Project

description: Na3Cr2P3S12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.90–3.45 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Na–S bond distances ranging from 2.88–3.51 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Na–S bond distances ranging from 2.97–3.08 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.46 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.48 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 2.01–2.11 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.12 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two Na1+, one Cr3+, and one P5+ atom to form distorted edge-sharing SNa2CrP trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the third S2- site, S2- is bonded in a distorted see-saw-like geometry to three Na1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr3+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Cr3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to two Na1+, two Cr3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Na1+ and one P5+ atom. In the eighth S2- site, S2- is bonded to two Na1+, one Cr3+, and one P5+ atom to form distorted edge-sharing SNa2CrP trigonal pyramids. In the ninth S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the tenth S2- site, S2- is bonded in a distorted T-shaped geometry to one Na1+, one Cr3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Cr3+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom.
DOI: 10.17188/1270759
title: Materials Data on CdB2XeF10 by Materials Project

description: XeCdB2F10 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one XeCdB2F10 sheet oriented in the (0, 0, 1) direction. Xe is bonded in a linear geometry to two F atoms. There are one shorter (2.04 Å) and one longer (2.14 Å) Xe–F bond lengths. Cd is bonded in a 8-coordinate geometry to eight F atoms. There are a spread of Cd–F bond distances ranging from 2.31–2.42 Å. There are two inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four F atoms. There are a spread of B–F bond distances ranging from 1.38–1.44 Å. In the second B site, B is bonded in a tetrahedral geometry to four F atoms. There is one shorter (1.41 Å) and three longer (1.42 Å) B–F bond length. There are ten inequivalent F sites. In the first F site, F is bonded in a distorted single-bond geometry to one Cd and one B atom. In the second F site, F is bonded in a single-bond geometry to one B atom. In the third F site, F is bonded in a bent 120 degrees geometry to one Xe and one Cd atom. In the fourth F site, F is bonded in a distorted single-bond geometry to one Cd and one B atom. In the fifth F site, F is bonded in a distorted single-bond geometry to one Cd and one B atom. In the sixth F site, F is bonded in a distorted single-bond geometry to one Cd and one B atom. In the seventh F site, F is bonded in a distorted single-bond geometry to one Cd and one B atom. In the eighth F site, F is bonded in a distorted single-bond geometry to one Cd and one B atom. In the ninth F site, F is bonded in a single-bond geometry to one Xe atom. In the tenth F site, F is bonded in a distorted single-bond geometry to one Cd and one B atom.
DOI: 10.17188/1270761
title: Materials Data on Rb2Al2B2O7 by Materials Project

description: Rb2Al2B2O7 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Rb–O bond distances ranging from 2.84–3.45 Å. In the second Rb1+ site, Rb1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Rb–O bond distances ranging from 2.96–3.15 Å. There are two inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. There are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Al3+, and one B3+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Rb1+, one Al3+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Rb1+, one Al3+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Al3+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Rb1+, one Al3+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one B3+ atom.
DOI: 10.17188/1270762
title: Materials Data on Na4Al3Ge3ClO12 by Materials Project

description: Na4Al3Ge3O12Cl crystallizes in the cubic P-43n space group. The structure is three-dimensional. Na1+ is bonded to three equivalent O2- and one Cl1- atom to form NaClO3 tetrahedra that share corners with three equivalent NaClO3 tetrahedra, corners with three equivalent AlO4 tetrahedra, and corners with three equivalent GeO4 tetrahedra. All Na–O bond lengths are 2.35 Å. The Na–Cl bond length is 2.74 Å. Al3+ is bonded to four equivalent O2- atoms to form AlO4 tetrahedra that share corners with four equivalent NaClO3 tetrahedra and corners with four equivalent GeO4 tetrahedra. All Al–O bond lengths are 1.77 Å. Ge4+ is bonded to four equivalent O2- atoms to form GeO4 tetrahedra that share corners with four equivalent NaClO3 tetrahedra and corners with four equivalent AlO4 tetrahedra. All Ge–O bond lengths are 1.77 Å. O2- is bonded in a trigonal planar geometry to one Na1+, one Al3+, and one Ge4+ atom. Cl1- is bonded in a tetrahedral geometry to four equivalent Na1+ atoms.
DOI: 10.17188/1270764
title: Materials Data on Gd(PO3)3 by Materials Project

description: Gd(PO3)3 crystallizes in the orthorhombic C222_1 space group. The structure is three-dimensional. Gd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Gd–O bond distances ranging from 2.34–2.69 Å. There are two inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Gd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one Gd3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Gd3+ and one P5+ atom.
DOI: 10.17188/1270765
title: Materials Data on YTaO4 by Materials Project

description: YTaO4 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Y3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Y–O bond distances ranging from 2.32–2.46 Å. Ta5+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Ta–O bond distances ranging from 1.88–2.41 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Y3+ and two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Y3+ and one Ta5+ atom.
DOI: 10.17188/1270766
title: Materials Data on Sn2PCO6 by Materials Project

description: Sn2CPO6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sn2+ sites. In the first Sn2+ site, Sn2+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (2.16 Å) and one longer (2.24 Å) Sn–O bond lengths. In the second Sn2+ site, Sn2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sn–O bond distances ranging from 2.12–2.79 Å. C3+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.26 Å) and one longer (1.27 Å) C–O bond length. P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is three shorter (1.55 Å) and one longer (1.58 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Sn2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Sn2+ and one C3+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Sn2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sn2+ and one P5+ atom.
DOI: 10.17188/1270768
title: Materials Data on AsS4N4F5 by Materials Project

description: (NS)4AsF5 crystallizes in the monoclinic P2_1/m space group. The structure is zero-dimensional and consists of two 1,3,5,7,2,4,6,8-tetrathiatetrazocane molecules and two AsF5 clusters. In each AsF5 cluster, As5+ is bonded in a square pyramidal geometry to five F1- atoms. There is one shorter (1.76 Å) and four longer (1.78 Å) As–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one As5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one As5+ atom.
DOI: 10.17188/1270769
title: Materials Data on La5Sb4(O4F)3 by Materials Project

description: La5Sb4(O4F)3 crystallizes in the tetragonal P4/ncc space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of La–O bond distances ranging from 2.41–2.69 Å. There are one shorter (2.43 Å) and one longer (2.80 Å) La–F bond lengths. In the second La3+ site, La3+ is bonded in a distorted q6 geometry to eight O2- and one F1- atom. There are four shorter (2.58 Å) and four longer (2.69 Å) La–O bond lengths. The La–F bond length is 2.57 Å. Sb3+ is bonded in a distorted T-shaped geometry to three O2- atoms. There is one shorter (1.98 Å) and two longer (2.00 Å) Sb–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Sb3+, and one F1- atom. The O–F bond length is 2.71 Å. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Sb3+, and one F1- atom. The O–F bond length is 2.82 Å. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent La3+ and one Sb3+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a 1-coordinate geometry to five La3+ and eight O2- atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two equivalent La3+ atoms.
DOI: 10.17188/1270793
title: Materials Data on SbP(Cl2F3)2 by Materials Project

description: SbF6PCl4 is beta-prime cadmium gold structured and crystallizes in the tetragonal P4/n space group. The structure is zero-dimensional and consists of two [pcl4]+1 molecules and two SbF6 clusters. In each SbF6 cluster, Sb5+ is bonded in an octahedral geometry to six F1- atoms. There is five shorter (1.92 Å) and one longer (1.93 Å) Sb–F bond length. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom.
DOI: 10.17188/1270794
title: Materials Data on MoS3(NCl4)2 by Materials Project

description: MoNSCl6NS2Cl2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four MoNSCl6 clusters and four NS2Cl2 clusters. In each MoNSCl6 cluster, Mo6+ is bonded in a distorted octahedral geometry to one N4+ and five Cl1- atoms. The Mo–N bond length is 1.80 Å. There are a spread of Mo–Cl bond distances ranging from 2.34–2.50 Å. N4+ is bonded in a distorted linear geometry to one Mo6+ and one S2- atom. The N–S bond length is 1.56 Å. S2- is bonded in a 2-coordinate geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.10 Å. There are six inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Mo6+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Mo6+ atom. In the fourth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Mo6+ atom. In each NS2Cl2 cluster, N4+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.54 Å) and one longer (1.55 Å) N–S bond length. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.02 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one N4+ and one Cl1- atom. The S–Cl bond length is 2.03 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1270795
title: Materials Data on Er2Te5O13 by Materials Project

description: Er2Te5O13 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one Er2Te5O13 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Er–O bond distances ranging from 2.29–2.63 Å. In the second Er3+ site, Er3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Er–O bond distances ranging from 2.20–2.81 Å. There are five inequivalent Te4+ sites. In the first Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.53 Å. In the second Te4+ site, Te4+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–1.94 Å. In the third Te4+ site, Te4+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.91–2.46 Å. In the fourth Te4+ site, Te4+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Te–O bond distances ranging from 1.89–2.16 Å. In the fifth Te4+ site, Te4+ is bonded in a 5-coordinate geometry to three O2- atoms. There are a spread of Te–O bond distances ranging from 1.90–2.01 Å. There are thirteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Er3+ and one Te4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two Te4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one Te4+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Er3+ and one Te4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Er3+ and one Te4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Er3+ and one Te4+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Te4+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Te4+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Er3+ and one Te4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Er3+ and two Te4+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Er3+ and one Te4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Er3+ and one Te4+ atom.
DOI: 10.17188/1270796
title: Materials Data on KCrCuF6 (SG:14) 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: 10.17188/1270797
title: Materials Data on Cu3P4(SI)3 by Materials Project

description: (CuI)3P4S3 crystallizes in the orthorhombic Pnma space group. The structure is two-dimensional and consists of four tetraphosphorus trisulfide molecules and two CuI sheets oriented in the (0, 0, 1) direction. In each CuI sheet, there are two inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.63 Å) and two longer (2.66 Å) Cu–I bond lengths. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted trigonal non-coplanar geometry to three I1- atoms. There are one shorter (2.63 Å) and two longer (2.65 Å) Cu–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Cu+1.67+ atoms.
DOI: 10.17188/1270798
title: Materials Data on K3ZnNCl4O3 by Materials Project

description: K3ZnNO3Cl4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to three O2- and six Cl1- atoms. There are two shorter (2.81 Å) and one longer (3.04 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.38–3.70 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to three O2- and six Cl1- atoms. There are one shorter (2.80 Å) and two longer (2.92 Å) K–O bond lengths. There are a spread of K–Cl bond distances ranging from 3.25–3.71 Å. Zn2+ is bonded in a tetrahedral geometry to four Cl1- atoms. There are a spread of Zn–Cl bond distances ranging from 2.28–2.31 Å. N5+ is bonded in a trigonal planar geometry to three O2- atoms. All N–O bond lengths are 1.27 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one N5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one N5+ atom. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 6-coordinate geometry to five K1+ and one Zn2+ atom. In the second Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four K1+ and one Zn2+ atom. In the third Cl1- site, Cl1- is bonded in a distorted single-bond geometry to five K1+ and one Zn2+ atom.
DOI: 10.17188/1270799
title: Materials Data on SiO2 by Materials Project

description: SiO2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.62 Å) Si–O bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Si4+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1270801
title: Materials Data on Ti4Bi2O11 (SG:15) 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