cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1270880
title: Materials Data on CaH6C2O7 by Materials Project

description: CaC2H6O7 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.44–2.57 Å. There are two inequivalent C3+ sites. In the first C3+ site, 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. In the second C3+ site, 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. There are six 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 0.98 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 two O2- atoms. There is one shorter (1.00 Å) and one longer (1.69 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (1.01 Å) and one longer (1.64 Å) H–O bond length. In the fifth 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 sixth 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 seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Ca2+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted water-like geometry to one Ca2+ and two H1+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one C3+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Ca2+ and one C3+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ca2+ and one C3+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one C3+, and one H1+ atom.
DOI: 10.17188/1270881
title: Materials Data on AgPbBrO by Materials Project

description: AgBrPbO crystallizes in the tetragonal P4/nmm space group. The structure is two-dimensional and consists of one AgBr sheet oriented in the (0, 0, 1) direction and one PbO sheet oriented in the (0, 0, 1) direction. In the AgBr sheet, Ag1+ is bonded to five equivalent Br1- atoms to form a mixture of corner and edge-sharing AgBr5 square pyramids. There are four shorter (2.86 Å) and one longer (2.94 Å) Ag–Br bond lengths. Br1- is bonded to five equivalent Ag1+ atoms to form a mixture of corner and edge-sharing BrAg5 square pyramids. In the PbO sheet, Pb2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Pb–O bond lengths are 2.35 Å. O2- is bonded to four equivalent Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra.
DOI: 10.17188/1270883
title: Materials Data on Dy(IO3)3 by Materials Project

description: Dy(O3I)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Dy3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Dy–O bond distances ranging from 2.27–2.60 Å. There are nine inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one I5+ atom. The O–I bond length is 1.83 Å. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.82 Å. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.85 Å. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.84 Å. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.83 Å. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.81 Å. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Dy3+ and one I5+ atom. The O–I bond length is 1.83 Å. There are three inequivalent I5+ sites. In the first I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms. In the second I5+ site, I5+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. In the third I5+ site, I5+ is bonded in a 3-coordinate geometry to three O2- atoms.
DOI: 10.17188/1270884
title: Materials Data on Co3C2(SeO5)2 (SG:12) 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: 10.17188/1270885
title: Materials Data on Sn5W8O23 (SG:176) 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: 10.17188/1270886
title: Materials Data on Ti2Bi2O7 by Materials Project

description: Bi2Ti2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti4+ is bonded to six equivalent O2- atoms to form TiO6 octahedra that share corners with six equivalent TiO6 octahedra and edges with six equivalent BiO8 hexagonal bipyramids. The corner-sharing octahedral tilt angles are 45°. All Ti–O bond lengths are 1.99 Å. Bi3+ is bonded to eight O2- atoms to form distorted BiO8 hexagonal bipyramids that share edges with six equivalent BiO8 hexagonal bipyramids and edges with six equivalent TiO6 octahedra. There are two shorter (2.25 Å) and six longer (2.60 Å) Bi–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ti4+ and two equivalent Bi3+ atoms. In the second O2- site, O2- is bonded to four equivalent Bi3+ atoms to form corner-sharing OBi4 tetrahedra.
DOI: 10.17188/1270887
title: Materials Data on Ba11(OsO6)4 by Materials Project

description: Ba11Os4O24 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ba–O bond distances ranging from 2.56–3.03 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ba–O bond distances ranging from 2.70–3.11 Å. In the third Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.28 Å. In the fourth Ba2+ site, Ba2+ is bonded to twelve O2- atoms to form BaO12 cuboctahedra that share faces with four equivalent OsO6 octahedra. There are a spread of Ba–O bond distances ranging from 2.95–3.19 Å. There are two inequivalent Os+6.50+ sites. In the first Os+6.50+ site, Os+6.50+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Os–O bond distances ranging from 1.91–1.93 Å. In the second Os+6.50+ site, Os+6.50+ is bonded to six O2- atoms to form OsO6 octahedra that share faces with two equivalent BaO12 cuboctahedra. There is four shorter (1.94 Å) and two longer (2.00 Å) Os–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Ba2+ and one Os+6.50+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Ba2+ and one Os+6.50+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to five Ba2+ and one Os+6.50+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to four Ba2+ and one Os+6.50+ atom.
DOI: 10.17188/1270888
title: Materials Data on K2ZrSi2O7 by Materials Project

description: K2ZrSi2O7 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 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.35 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.14 Å. Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.16 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–38°. There are a spread of Si–O bond distances ranging from 1.63–1.68 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with three equivalent ZrO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–38°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to three K1+, one Zr4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Zr4+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent K1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to three K1+, one Zr4+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three equivalent K1+, one Zr4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to three equivalent K1+, one Zr4+, and one Si4+ atom.
DOI: 10.17188/1270889
title: Materials Data on Tl(NiS)2 by Materials Project

description: TlNi2S2 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ni+1.50+ is bonded to four equivalent S2- atoms to form a mixture of edge and corner-sharing NiS4 tetrahedra. All Ni–S bond lengths are 2.25 Å. Tl1+ is bonded in a body-centered cubic geometry to eight equivalent S2- atoms. All Tl–S bond lengths are 3.33 Å. S2- is bonded in a 4-coordinate geometry to four equivalent Ni+1.50+ and four equivalent Tl1+ atoms.
DOI: 10.17188/1270890
title: Materials Data on TiPCl7O by Materials Project

description: TiPOCl7 is Copper structured and crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of four TiPOCl7 clusters. Ti4+ is bonded to one O2- and five Cl1- atoms to form TiCl5O octahedra that share a cornercorner with one PCl3O tetrahedra and an edgeedge with one TiCl5O octahedra. The Ti–O bond length is 2.17 Å. There are a spread of Ti–Cl bond distances ranging from 2.23–2.52 Å. P5+ is bonded to one O2- and three Cl1- atoms to form PCl3O tetrahedra that share a cornercorner with one TiCl5O octahedra. The corner-sharing octahedral tilt angles are 29°. The P–O bond length is 1.49 Å. There is two shorter (1.98 Å) and one longer (1.99 Å) P–Cl bond length. O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the fourth Cl1- site, Cl1- is bonded in a water-like geometry to two equivalent Ti4+ atoms. In the fifth Cl1- site, Cl1- is bonded in a single-bond geometry to one P5+ atom. In the sixth Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom. In the seventh Cl1- site, Cl1- is bonded in a single-bond geometry to one Ti4+ atom.
DOI: 10.17188/1270893
title: Materials Data on HgSb3XeF17 by Materials Project

description: XeHgSb3F17 crystallizes in the monoclinic P2_1/c space group. The structure is two-dimensional and consists of one XeHgSb3F17 sheet oriented in the (0, 0, 1) direction. Xe is bonded in a single-bond geometry to one Hg atom. The Xe–Hg bond length is 2.86 Å. Hg is bonded in a 5-coordinate geometry to one Xe and six F atoms. There are a spread of Hg–F bond distances ranging from 2.36–2.65 Å. There are three inequivalent Sb sites. In the first Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–F bond distances ranging from 1.88–2.07 Å. In the second Sb site, Sb is bonded to six F atoms to form corner-sharing SbF6 octahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of Sb–F bond distances ranging from 1.88–2.09 Å. In the third Sb site, Sb is bonded in an octahedral geometry to six F atoms. There are a spread of Sb–F bond distances ranging from 1.88–1.97 Å. There are seventeen inequivalent F sites. In the first F site, F is bonded in a single-bond geometry to one Hg and one Sb atom. In the second F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the third F site, F is bonded in a single-bond geometry to one Sb atom. In the fourth F site, F is bonded in a bent 120 degrees geometry to one Hg and one Sb atom. In the fifth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixth F site, F is bonded in a single-bond geometry to one Sb atom. In the seventh F site, F is bonded in a single-bond geometry to one Sb atom. In the eighth F site, F is bonded in a single-bond geometry to one Sb atom. In the ninth F site, F is bonded in a single-bond geometry to one Sb atom. In the tenth F site, F is bonded in a bent 150 degrees geometry to two Sb atoms. In the eleventh F site, F is bonded in a single-bond geometry to one Sb atom. In the twelfth F site, F is bonded in a single-bond geometry to one Sb atom. In the thirteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the fourteenth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the fifteenth F site, F is bonded in a single-bond geometry to one Sb atom. In the sixteenth F site, F is bonded in a distorted single-bond geometry to one Hg and one Sb atom. In the seventeenth F site, F is bonded in a bent 150 degrees geometry to one Hg and one Sb atom.
DOI: 10.17188/1270894
title: Materials Data on K2NClO3 by Materials Project

description: K2NO3Cl 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 to six O2- atoms to form distorted KO6 pentagonal pyramids that share corners with six equivalent ClNO3 tetrahedra and faces with two equivalent KO6 pentagonal pyramids. There are a spread of K–O bond distances ranging from 2.81–2.97 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.20 Å. N5+ is bonded in a single-bond geometry to one Cl1- atom. The N–Cl bond length is 1.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Cl1- atom. The O–Cl bond length is 1.55 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to five K1+ and one Cl1- atom. The O–Cl bond length is 1.54 Å. Cl1- is bonded to one N5+ and three O2- atoms to form ClNO3 tetrahedra that share corners with six equivalent KO6 pentagonal pyramids.
DOI: 10.17188/1270895
title: Materials Data on Nd4S3NCl3 by Materials Project

description: Nd4NS3Cl3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, three equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.37 Å. All Nd–S bond lengths are 2.80 Å. All Nd–Cl bond lengths are 3.32 Å. In the second Nd3+ site, Nd3+ is bonded in a 1-coordinate geometry to one N3-, four equivalent S2-, and three equivalent Cl1- atoms. The Nd–N bond length is 2.29 Å. There are two shorter (2.88 Å) and two longer (3.23 Å) Nd–S bond lengths. There are one shorter (2.92 Å) and two longer (2.98 Å) Nd–Cl bond lengths. N3- is bonded in a tetrahedral geometry to four Nd3+ atoms. S2- is bonded in a 5-coordinate geometry to five Nd3+ atoms. Cl1- is bonded in a 4-coordinate geometry to four Nd3+ atoms.
DOI: 10.17188/1270896
title: Materials Data on K3Nb(SO4)4 by Materials Project

description: K3Nb(SO4)4 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 nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.18 Å. In the second K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.69–3.31 Å. Nb5+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nb–O bond distances ranging from 2.09–2.18 Å. There are three inequivalent S6+ sites. In the first S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.45–1.56 Å. In the second S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.44–1.55 Å. In the third S6+ site, S6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of S–O bond distances ranging from 1.46–1.55 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and one S6+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent K1+ and one S6+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three K1+ and one S6+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one S6+ atom. In the sixth O2- site, O2- is bonded in a water-like geometry to one Nb5+ and one S6+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one S6+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Nb5+, and one S6+ atom. In the ninth O2- site, O2- is bonded in a water-like geometry to one Nb5+ and one S6+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one K1+, one Nb5+, and one S6+ atom.
DOI: 10.17188/1270898
title: Materials Data on In2Ag3(PO4)3 by Materials Project

description: Ag3In2(PO4)3 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.60–2.97 Å. In the second Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–2.99 Å. In the third Ag1+ site, Ag1+ is bonded to six O2- atoms to form distorted AgO6 octahedra that share corners with two equivalent InO6 octahedra, corners with six PO4 tetrahedra, and edges with two equivalent AgO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of Ag–O bond distances ranging from 2.38–2.65 Å. In3+ is bonded to six O2- atoms to form InO6 octahedra that share a cornercorner with one AgO6 octahedra, corners with six PO4 tetrahedra, and an edgeedge with one InO6 octahedra. The corner-sharing octahedral tilt angles are 68°. There are a spread of In–O bond distances ranging from 2.14–2.30 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 AgO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 45–67°. All P–O bond lengths are 1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent AgO6 octahedra and corners with four equivalent InO6 octahedra. The corner-sharing octahedra tilt angles range from 33–56°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one In3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one In3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Ag1+, one In3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent In3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ag1+, one In3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Ag1+ and one P5+ atom.
DOI: 10.17188/1270899
title: Materials Data on InBi2S4Cl by Materials Project

description: InBi2S4Cl crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. In3+ is bonded to six S2- atoms to form edge-sharing InS6 octahedra. There are two shorter (2.62 Å) and four longer (2.69 Å) In–S bond lengths. Bi3+ is bonded in a 8-coordinate geometry to six S2- and two equivalent Cl1- atoms. There are a spread of Bi–S bond distances ranging from 2.70–3.32 Å. Both Bi–Cl bond lengths are 3.16 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one In3+, three equivalent Bi3+, and two equivalent Cl1- atoms. Both S–Cl bond lengths are 3.66 Å. In the second S2- site, S2- is bonded in a 6-coordinate geometry to two equivalent In3+, three equivalent Bi3+, and one Cl1- atom. The S–Cl bond length is 3.47 Å. Cl1- is bonded in a 4-coordinate geometry to four equivalent Bi3+ and six S2- atoms.
DOI: 10.17188/1270900
title: Materials Data on RbMgF3 by Materials Project

description: RbMgF3 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are three shorter (2.50 Å) and three longer (2.99 Å) Rb–F bond lengths. In the second Rb1+ site, Rb1+ is bonded in a 12-coordinate geometry to six equivalent F1- atoms. All Rb–F bond lengths are 2.87 Å. There are two inequivalent Mg2+ sites. In the first Mg2+ site, Mg2+ is bonded in a 3-coordinate geometry to three equivalent F1- atoms. All Mg–F bond lengths are 1.96 Å. In the second Mg2+ site, Mg2+ is bonded in an octahedral geometry to six equivalent F1- atoms. All Mg–F bond lengths are 2.02 Å. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to two equivalent Rb1+ and two equivalent Mg2+ atoms. In the second F1- site, F1- is bonded in a 3-coordinate geometry to two Rb1+ and one Mg2+ atom.