cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1269905
title: Materials Data on CdHg4C6S6(Br2N3)2 by Materials Project

description: Hg4CdBr4(SCN)6 crystallizes in the orthorhombic Fmm2 space group. The structure is two-dimensional and consists of two Hg4CdBr4(SCN)6 sheets oriented in the (0, 1, 0) direction. Hg2+ is bonded in a 5-coordinate geometry to two S2- and three equivalent Br1- atoms. There are one shorter (2.46 Å) and one longer (2.84 Å) Hg–S bond lengths. There are a spread of Hg–Br bond distances ranging from 2.55–3.39 Å. Cd2+ is bonded in a distorted pentagonal pyramidal geometry to six N3- atoms. There are two shorter (2.34 Å) and four longer (2.41 Å) Cd–N bond lengths. There are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a distorted linear geometry to one N3- and one S2- atom. The C–N bond length is 1.17 Å. The C–S bond length is 1.66 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one S2- atom. The C–N bond length is 1.18 Å. The C–S bond length is 1.65 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted linear geometry to one Cd2+ and one C4+ atom. In the second N3- site, N3- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one C4+ atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in an L-shaped geometry to one Hg2+ and one C4+ atom. In the second S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Hg2+ and one C4+ atom. Br1- is bonded in a 3-coordinate geometry to three equivalent Hg2+ atoms.
DOI: 10.17188/1269909
title: Materials Data on Lu(PO3)3 by Materials Project

description: Lu(PO3)3 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are three inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded to six O2- atoms to form LuO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Lu–O bond distances ranging from 2.14–2.23 Å. In the second Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Lu–O bond lengths are 2.18 Å. In the third Lu3+ site, Lu3+ is bonded to six equivalent O2- atoms to form LuO6 octahedra that share corners with six equivalent PO4 tetrahedra. All Lu–O bond lengths are 2.21 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–44°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–35°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–29°. There is two shorter (1.49 Å) and two longer (1.60 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LuO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–19°. There is two shorter (1.50 Å) and two longer (1.60 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to one Lu3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Lu3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Lu3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms.
DOI: 10.17188/1269911
title: Materials Data on TlZn(PO3)3 by Materials Project

description: TlZn(PO3)3 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zn–O bond distances ranging from 2.09–2.15 Å. Tl1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Tl–O bond distances ranging from 2.81–3.31 Å. 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 two equivalent ZnO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent ZnO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There is two shorter (1.50 Å) and two longer (1.61 Å) P–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Zn2+, one Tl1+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Tl1+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Zn2+, one Tl1+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent P5+ atoms.
DOI: 10.17188/1269912
title: Materials Data on NaNbO2F by Materials Project

description: NaNbO2F crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to four equivalent O2- and two equivalent F1- atoms. There are two shorter (2.49 Å) and two longer (2.61 Å) Na–O bond lengths. There are one shorter (2.36 Å) and one longer (2.68 Å) Na–F bond lengths. Nb4+ is bonded to four equivalent O2- and two equivalent F1- atoms to form corner-sharing NbO4F2 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are two shorter (2.01 Å) and two longer (2.02 Å) Nb–O bond lengths. Both Nb–F bond lengths are 2.17 Å. O2- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb4+ atoms. F1- is bonded in a 4-coordinate geometry to two equivalent Na1+ and two equivalent Nb4+ atoms.
DOI: 10.17188/1269913
title: Materials Data on SiO2 by Materials Project

description: SiO2 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.64 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two equivalent Si4+ atoms.
DOI: 10.17188/1269914
title: Materials Data on CrAg(PS3)2 by Materials Project

description: CrAg(PS3)2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of one CrAg(PS3)2 sheet oriented in the (0, 0, 1) direction. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one AgS6 octahedra and edges with two equivalent CrS6 octahedra. There are a spread of Cr–S bond distances ranging from 2.43–2.45 Å. Ag1+ is bonded to six S2- atoms to form distorted AgS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with two equivalent AgS6 octahedra. There are a spread of Ag–S bond distances ranging from 2.74–2.88 Å. P4+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of P–S bond distances ranging from 1.98–2.13 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to two equivalent Cr3+ and one P4+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to one Cr3+, one Ag1+, and one P4+ atom. In the third S2- site, S2- is bonded in a 1-coordinate geometry to two equivalent Ag1+ and one P4+ atom.
DOI: 10.17188/1269915
title: Materials Data on K2Ca(NO2)4 by Materials Project

description: K2Ca(NO2)4 crystallizes in the monoclinic C2/m space group. The structure is two-dimensional and consists of one K2Ca(NO2)4 sheet oriented in the (0, 0, 1) direction. K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.73–2.89 Å. Ca2+ is bonded in a distorted rectangular see-saw-like geometry to four equivalent O2- atoms. All Ca–O bond lengths are 2.31 Å. There are two inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.30 Å. In the second N3+ site, N3+ is bonded in a bent 120 degrees geometry to two equivalent O2- atoms. Both N–O bond lengths are 1.28 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Ca2+, and one N3+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent K1+ and one N3+ atom.
DOI: 10.17188/1269917
title: Materials Data on SbC2N(OF3)2 by Materials Project

description: C2SbN(OF3)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four C2SbN(OF3)2 clusters. there are two inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to one N3-, one O2-, and one F1- atom. The C–N bond length is 1.33 Å. The C–O bond length is 1.25 Å. The C–F bond length is 1.32 Å. In the second C4+ site, C4+ is bonded in a linear geometry to one N3- and one O2- atom. The C–N bond length is 1.24 Å. The C–O bond length is 1.16 Å. Sb5+ is bonded in an octahedral geometry to one O2- and five F1- atoms. The Sb–O bond length is 2.16 Å. There is three shorter (1.90 Å) and two longer (1.91 Å) Sb–F bond length. N3- is bonded in a bent 120 degrees geometry to two C4+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one C4+ and one Sb5+ atom. There are six 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. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one Sb5+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.
DOI: 10.17188/1269918
title: Materials Data on KBa4Au(CO)4 by Materials Project

description: KBa4Au(CO)4 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of two KBa4Au(CO)4 sheets oriented in the (0, 0, 1) direction. K1+ is bonded in a square co-planar geometry to two equivalent C and four equivalent O2- atoms. Both K–C bond lengths are 2.97 Å. All K–O bond lengths are 2.36 Å. Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.85 Å. Au1- is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.00 Å. There are two inequivalent C sites. In the first C site, C is bonded in a linear geometry to one K1+ and one C atom. The C–C bond length is 1.27 Å. In the second C site, C is bonded in a single-bond geometry to one C atom. O2- is bonded to one K1+, four equivalent Ba2+, and one Au1- atom to form a mixture of distorted edge, face, and corner-sharing OKBa4Au octahedra. The corner-sharing octahedral tilt angles are 0°.
DOI: 10.17188/1269919
title: Materials Data on AlPO4 by Materials Project

description: AlPO4 is Low Tridymite-derived structured and crystallizes in the trigonal R-3 space group. The structure is three-dimensional. Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four equivalent PO4 tetrahedra. There is three shorter (1.75 Å) and one longer (1.76 Å) Al–O bond length. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four equivalent AlO4 tetrahedra. All P–O bond lengths are 1.54 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Al3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom.
DOI: 10.17188/1269920
title: Materials Data on Hg2Pb(SI)2 by Materials Project

description: Hg2Pb(SI)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. Hg2+ is bonded to two equivalent S2- and four I1- atoms to form a mixture of distorted corner, edge, and face-sharing HgS2I4 octahedra. The corner-sharing octahedra tilt angles range from 0–63°. There are one shorter (2.43 Å) and one longer (2.44 Å) Hg–S bond lengths. There are two shorter (3.38 Å) and two longer (3.51 Å) Hg–I bond lengths. Pb2+ is bonded in a 7-coordinate geometry to four equivalent S2- and three I1- atoms. All Pb–S bond lengths are 3.05 Å. There are one shorter (3.30 Å) and two longer (3.56 Å) Pb–I bond lengths. S2- is bonded in a 2-coordinate geometry to two equivalent Hg2+ and two equivalent Pb2+ atoms. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Hg2+ and one Pb2+ atom to form edge-sharing IHg4Pb square pyramids. In the second I1- site, I1- is bonded in a 4-coordinate geometry to four equivalent Pb2+ atoms. In the third I1- site, I1- is bonded in a body-centered cubic geometry to eight equivalent Hg2+ atoms.
DOI: 10.17188/1269921
title: Materials Data on SbAs3(Se2F3)2 by Materials Project

description: SbAs3(Se2F3)2 crystallizes in the monoclinic P2_1/m space group. The structure is one-dimensional and consists of one SbAs3(Se2F3)2 ribbon oriented in the (0, 1, 0) direction. Sb1- is bonded in an octahedral geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.92–1.94 Å. There are two inequivalent As5+ sites. In the first As5+ site, As5+ is bonded in a distorted trigonal non-coplanar geometry to three Se2- atoms. There are two shorter (2.41 Å) and one longer (2.43 Å) As–Se bond lengths. In the second As5+ site, As5+ is bonded in a water-like geometry to two Se2- atoms. There are one shorter (2.35 Å) and one longer (2.53 Å) As–Se bond lengths. There are three inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 2-coordinate geometry to two As5+ and one F1- atom. The Se–F bond length is 3.36 Å. In the second Se2- site, Se2- is bonded in a 7-coordinate geometry to two equivalent As5+ and one Se2- atom. The Se–Se bond length is 2.34 Å. In the third Se2- site, Se2- is bonded in a 3-coordinate geometry to one As5+, one Se2-, and one F1- atom. The Se–F bond length is 2.96 Å. There are four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted single-bond geometry to one Sb1- and three Se2- atoms. In the second F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the third F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one Sb1- atom.
DOI: 10.17188/1269922
title: Materials Data on K2Mn2Be3F12 (SG:198) 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: 10.17188/1269923
title: Materials Data on Cd(PO3)2 by Materials Project

description: Cd(PO3)2 crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Cd2+ is bonded to six O2- atoms to form distorted CdO6 octahedra that share corners with six PO4 tetrahedra and edges with two equivalent CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.22–2.47 Å. 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 three equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three equivalent CdO6 octahedra and corners with two equivalent PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–57°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cd2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Cd2+ and one P5+ atom.
DOI: 10.17188/1269924
title: Materials Data on K3Np(H3O4)2 by Materials Project

description: K3Np(H3O4)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 12-coordinate geometry to four H1+ and eight O2- atoms. There are two shorter (2.80 Å) and two longer (2.86 Å) K–H bond lengths. There are a spread of K–O bond distances ranging from 2.71–3.07 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.83–2.94 Å. Np7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Np–O bond distances ranging from 1.89–2.29 Å. There are three inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one K1+ and one O2- atom. The H–O bond length is 0.98 Å. In the second H1+ site, H1+ is bonded in a distorted single-bond geometry to one K1+ and two O2- atoms. There is one shorter (1.00 Å) and one longer (1.67 Å) H–O bond length. 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. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two K1+, one Np7+, and one H1+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Np7+, and one H1+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one Np7+ atom. In the fourth O2- site, O2- is bonded in a water-like geometry to three K1+ and two H1+ atoms.
DOI: 10.17188/1269925
title: Materials Data on Rb4CuSi2O7 by Materials Project

description: Rb4CuSi2O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.65 Å) Rb–O bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.71–3.14 Å. Cu2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Cu–O bond lengths are 1.50 Å. Si4+ is bonded in a distorted bent 120 degrees geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.62–2.25 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+, one Si4+, and one O2- atom. The O–O bond length is 2.01 Å. In the second O2- site, O2- is bonded in a distorted linear geometry to one Rb1+ and one Cu2+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two Rb1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a distorted octahedral geometry to two equivalent Rb1+, two equivalent Si4+, and two equivalent O2- atoms.
DOI: 10.17188/1269926
title: Materials Data on Bi14Te13S8 by Materials Project

description: Bi14Te13S8 is Calaverite-derived structured and crystallizes in the trigonal R-3 space group. The structure is two-dimensional and consists of three Bi14Te13S8 sheets oriented in the (0, 0, 1) direction. there are three inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded to three equivalent Te2- and three equivalent S2- atoms to form a mixture of corner and edge-sharing BiTe3S3 octahedra. The corner-sharing octahedral tilt angles are 2°. All Bi–Te bond lengths are 3.06 Å. All Bi–S bond lengths are 3.07 Å. In the second Bi3+ site, Bi3+ is bonded to four Te2- and two equivalent S2- atoms to form a mixture of corner and edge-sharing BiTe4S2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of Bi–Te bond distances ranging from 3.05–3.18 Å. There are one shorter (3.06 Å) and one longer (3.09 Å) Bi–S bond lengths. In the third Bi3+ site, Bi3+ is bonded to two Te2- and four S2- atoms to form BiTe2S4 octahedra that share corners with three BiTe4S2 octahedra and edges with nine BiTe3S3 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. Both Bi–Te bond lengths are 3.08 Å. There are a spread of Bi–S bond distances ranging from 2.76–3.03 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Bi3+ atoms. In the third Te2- site, Te2- is bonded to six equivalent Bi3+ atoms to form TeBi6 octahedra that share edges with six equivalent SBi6 octahedra. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Bi3+ atoms to form SBi6 octahedra that share an edgeedge with one TeBi6 octahedra and edges with five equivalent SBi6 octahedra. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three equivalent Bi3+ atoms.
DOI: 10.17188/1269927
title: Materials Data on CePO4 by Materials Project

description: CePO4 is Zircon-like structured and crystallizes in the hexagonal P6_422 space group. The structure is three-dimensional. Ce3+ is bonded to eight equivalent O2- atoms to form distorted CeO8 hexagonal bipyramids that share corners with four equivalent PO4 tetrahedra, edges with four equivalent CeO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are four shorter (2.44 Å) and four longer (2.60 Å) Ce–O bond lengths. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent CeO8 hexagonal bipyramids and edges with two equivalent CeO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. O2- is bonded in a 1-coordinate geometry to two equivalent Ce3+ and one P5+ atom.