cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1714711
title: Materials Data on PmYIr2 by Materials Project

description: PmYIr2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Pm is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Pm–Ir bond lengths are 3.02 Å. Y is bonded in a body-centered cubic geometry to eight equivalent Ir atoms. All Y–Ir bond lengths are 3.02 Å. Ir is bonded in a body-centered cubic geometry to four equivalent Pm and four equivalent Y atoms.
DOI: 10.17188/1714712
title: Materials Data on Sr2MnCu2(SO)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1714713
title: Materials Data on LiCrNiO4 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: 10.17188/1714714
title: Materials Data on K2SmAgCl6 by Materials Project

description: K2SmAgCl6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. K1+ is bonded to twelve equivalent Cl1- atoms to form KCl12 cuboctahedra that share corners with twelve equivalent KCl12 cuboctahedra, faces with six equivalent KCl12 cuboctahedra, faces with four equivalent SmCl6 octahedra, and faces with four equivalent AgCl6 octahedra. All K–Cl bond lengths are 3.83 Å. Sm3+ is bonded to six equivalent Cl1- atoms to form SmCl6 octahedra that share corners with six equivalent AgCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Sm–Cl bond lengths are 2.69 Å. Ag1+ is bonded to six equivalent Cl1- atoms to form AgCl6 octahedra that share corners with six equivalent SmCl6 octahedra and faces with eight equivalent KCl12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All Ag–Cl bond lengths are 2.73 Å. Cl1- is bonded in a distorted linear geometry to four equivalent K1+, one Sm3+, and one Ag1+ atom.
DOI: 10.17188/1714715
title: Materials Data on CaCu3O4 by Materials Project

description: CaCu3O4 crystallizes in the tetragonal P4_2/mmc space group. The structure is three-dimensional. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent O2- atoms. All Ca–O bond lengths are 2.42 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.98 Å. O2- is bonded to two equivalent Ca2+ and three Cu2+ atoms to form a mixture of corner and edge-sharing OCa2Cu3 trigonal bipyramids.
DOI: 10.17188/1714716
title: Materials Data on YP(H2O3)2 by Materials Project

description: YP(H2O3)2 crystallizes in the monoclinic C2/c space group. The structure is two-dimensional and consists of two YP(H2O3)2 sheets oriented in the (0, 1, 0) direction. Y3+ is bonded to eight O2- atoms to form distorted YO8 hexagonal bipyramids that share corners with two equivalent PO4 tetrahedra, edges with two equivalent YO8 hexagonal bipyramids, and edges with two equivalent PO4 tetrahedra. There are a spread of Y–O bond distances ranging from 2.29–2.50 Å. P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent YO8 hexagonal bipyramids and edges with two equivalent YO8 hexagonal bipyramids. All P–O bond lengths are 1.55 Å. 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 0.99 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Y3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Y3+ and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Y3+ and one P5+ atom.
DOI: 10.17188/1714717
title: Materials Data on LaEuHg2 by Materials Project

description: EuLaHg2 is Heusler structured and crystallizes in the cubic Fm-3m space group. The structure is three-dimensional. Eu is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All Eu–Hg bond lengths are 3.37 Å. La is bonded in a body-centered cubic geometry to eight equivalent Hg atoms. All La–Hg bond lengths are 3.37 Å. Hg is bonded in a body-centered cubic geometry to four equivalent Eu and four equivalent La atoms.
DOI: 10.17188/1714719
title: Materials Data on B4Mo by Materials Project

description: MoB4 crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded in a 12-coordinate geometry to fourteen B+1.50- atoms. There are twelve shorter (2.41 Å) and two longer (2.42 Å) Mo–B bond lengths. In the second Mo6+ site, Mo6+ is bonded to twelve equivalent B+1.50- atoms to form face-sharing MoB12 cuboctahedra. All Mo–B bond lengths are 2.42 Å. There are two inequivalent B+1.50- sites. In the first B+1.50- site, B+1.50- is bonded in a 9-coordinate geometry to four Mo6+ and five B+1.50- atoms. There are a spread of B–B bond distances ranging from 1.74–1.93 Å. In the second B+1.50- site, B+1.50- is bonded in a 1-coordinate geometry to one Mo6+ and seven B+1.50- atoms. The B–B bond length is 1.69 Å.
DOI: 10.17188/1714720
title: Materials Data on Co4TeO8 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: 10.17188/1714721
title: Materials Data on Li3Co2(SiO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1714722
title: Materials Data on K2CdSnSe4 by Materials Project

description: K2CdSnSe4 crystallizes in the tetragonal I-42m space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to eight equivalent Se2- atoms. There are four shorter (3.49 Å) and four longer (3.61 Å) K–Se bond lengths. Cd2+ is bonded to four equivalent Se2- atoms to form distorted CdSe4 tetrahedra that share edges with two equivalent SnSe4 tetrahedra. All Cd–Se bond lengths are 2.73 Å. Sn4+ is bonded to four equivalent Se2- atoms to form SnSe4 tetrahedra that share edges with two equivalent CdSe4 tetrahedra. All Sn–Se bond lengths are 2.58 Å. Se2- is bonded in a 6-coordinate geometry to four equivalent K1+, one Cd2+, and one Sn4+ atom.
DOI: 10.17188/1714723
title: Materials Data on YCu5Sn by Materials Project

description: YCu5Sn crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Y is bonded in a 6-coordinate geometry to fifteen Cu and four equivalent Sn atoms. There are a spread of Y–Cu bond distances ranging from 2.89–3.38 Å. There are two shorter (3.27 Å) and two longer (3.39 Å) Y–Sn bond lengths. There are four inequivalent Cu sites. In the first Cu site, Cu is bonded to three equivalent Y, seven Cu, and two equivalent Sn atoms to form a mixture of edge, corner, and face-sharing CuY3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.58 Å. Both Cu–Sn bond lengths are 2.80 Å. In the second Cu site, Cu is bonded to three equivalent Y, seven Cu, and two equivalent Sn atoms to form a mixture of edge, corner, and face-sharing CuY3Cu7Sn2 cuboctahedra. There are a spread of Cu–Cu bond distances ranging from 2.49–2.55 Å. There are one shorter (2.76 Å) and one longer (2.79 Å) Cu–Sn bond lengths. In the third Cu site, Cu is bonded in a 12-coordinate geometry to three equivalent Y, six Cu, and one Sn atom. The Cu–Cu bond length is 3.04 Å. The Cu–Sn bond length is 2.77 Å. In the fourth Cu site, Cu is bonded in a 4-coordinate geometry to three equivalent Y, five Cu, and three equivalent Sn atoms. There are one shorter (2.64 Å) and two longer (3.01 Å) Cu–Sn bond lengths. Sn is bonded in a 1-coordinate geometry to four equivalent Y and ten Cu atoms.
DOI: 10.17188/1714724
title: Materials Data on K2RuCl5O by Materials Project

description: K2RuOCl5 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. K1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.23–3.64 Å. Ru5+ is bonded in a distorted octahedral geometry to one O2- and five Cl1- atoms. The Ru–O bond length is 1.72 Å. There are a spread of Ru–Cl bond distances ranging from 2.36–2.51 Å. O2- is bonded in a single-bond geometry to one Ru5+ atom. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ru5+ atom. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ru5+ atom. In the third Cl1- site, Cl1- is bonded in a 5-coordinate geometry to four equivalent K1+ and one Ru5+ atom. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to three equivalent K1+ and one Ru5+ atom.
DOI: 10.17188/1714725
title: Materials Data on Sn9Au4 by Materials Project

description: Au4Sn9 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are six inequivalent Au sites. In the first Au site, Au is bonded in a 3-coordinate geometry to three Au and eight Sn atoms. There are one shorter (3.16 Å) and two longer (3.35 Å) Au–Au bond lengths. There are a spread of Au–Sn bond distances ranging from 2.90–3.35 Å. In the second Au site, Au is bonded in a 5-coordinate geometry to one Au and six Sn atoms. The Au–Au bond length is 3.26 Å. There are a spread of Au–Sn bond distances ranging from 2.96–3.43 Å. In the third Au site, Au is bonded in a 2-coordinate geometry to three Au and ten Sn atoms. There are one shorter (3.30 Å) and one longer (3.36 Å) Au–Au bond lengths. There are a spread of Au–Sn bond distances ranging from 2.92–3.50 Å. In the fourth Au site, Au is bonded in a 9-coordinate geometry to one Au and nine Sn atoms. There are a spread of Au–Sn bond distances ranging from 3.01–3.29 Å. In the fifth Au site, Au is bonded in a 12-coordinate geometry to one Au and eleven Sn atoms. There are a spread of Au–Sn bond distances ranging from 3.02–3.44 Å. In the sixth Au site, Au is bonded in a 12-coordinate geometry to two Au and ten Sn atoms. There are a spread of Au–Sn bond distances ranging from 3.05–3.40 Å. There are eleven inequivalent Sn sites. In the first Sn site, Sn is bonded in a 3-coordinate geometry to four Au and one Sn atom. The Sn–Sn bond length is 3.19 Å. In the second Sn site, Sn is bonded in a 6-coordinate geometry to six Au and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.14–3.32 Å. In the third Sn site, Sn is bonded in a 12-coordinate geometry to five Au and one Sn atom. In the fourth Sn site, Sn is bonded in a 1-coordinate geometry to four Au and four Sn atoms. There are two shorter (3.23 Å) and two longer (3.27 Å) Sn–Sn bond lengths. In the fifth Sn site, Sn is bonded in a 3-coordinate geometry to three Au and one Sn atom. The Sn–Sn bond length is 3.17 Å. In the sixth Sn site, Sn is bonded in a 1-coordinate geometry to four Au and five Sn atoms. Both Sn–Sn bond lengths are 3.20 Å. In the seventh Sn site, Sn is bonded in a 2-coordinate geometry to four Au and six Sn atoms. There are a spread of Sn–Sn bond distances ranging from 3.17–3.26 Å. In the eighth Sn site, Sn is bonded in a 1-coordinate geometry to four Au and one Sn atom. In the ninth Sn site, Sn is bonded in a 2-coordinate geometry to three Au and two Sn atoms. In the tenth Sn site, Sn is bonded in a 10-coordinate geometry to four Au and two Sn atoms. In the eleventh Sn site, Sn is bonded in a distorted single-bond geometry to three Au and one Sn atom.
DOI: 10.17188/1714726
title: Materials Data on MnZn4Se5 by Materials Project

description: MnZn4Se5 is Chalcopyrite-like structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. Mn2+ is bonded to four Se2- atoms to form MnSe4 tetrahedra that share corners with six equivalent MnSe4 tetrahedra and corners with six ZnSe4 tetrahedra. All Mn–Se bond lengths are 2.52 Å. There are four inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.47 Å) and three longer (2.50 Å) Zn–Se bond lengths. In the second Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. In the third Zn2+ site, Zn2+ is bonded to four Se2- atoms to form corner-sharing ZnSe4 tetrahedra. All Zn–Se bond lengths are 2.50 Å. In the fourth Zn2+ site, Zn2+ is bonded to four Se2- atoms to form ZnSe4 tetrahedra that share corners with three equivalent MnSe4 tetrahedra and corners with nine ZnSe4 tetrahedra. There are one shorter (2.49 Å) and three longer (2.50 Å) Zn–Se bond lengths. There are five inequivalent Se2- sites. In the first Se2- site, Se2- is bonded to three equivalent Mn2+ and one Zn2+ atom to form corner-sharing SeMn3Zn tetrahedra. In the second Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the third Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fourth Se2- site, Se2- is bonded to four Zn2+ atoms to form corner-sharing SeZn4 tetrahedra. In the fifth Se2- site, Se2- is bonded to one Mn2+ and three equivalent Zn2+ atoms to form corner-sharing SeMnZn3 tetrahedra.
DOI: 10.17188/1714727
title: Materials Data on Tb10Mn13C18 by Materials Project

description: Mn(Tb5(Mn2C3)3)2 crystallizes in the cubic I-43m space group. The structure is three-dimensional and consists of two manganese molecules and one Tb5(Mn2C3)3 framework. In the Tb5(Mn2C3)3 framework, there are two inequivalent Tb3+ sites. In the first Tb3+ site, Tb3+ is bonded to eight C+3.11- atoms to form distorted TbC8 hexagonal bipyramids that share edges with two equivalent TbC8 hexagonal bipyramids, edges with four equivalent TbC6 pentagonal pyramids, and faces with four equivalent TbC8 hexagonal bipyramids. There are four shorter (2.49 Å) and four longer (2.62 Å) Tb–C bond lengths. In the second Tb3+ site, Tb3+ is bonded to six equivalent C+3.11- atoms to form distorted TbC6 pentagonal pyramids that share corners with six equivalent TbC6 pentagonal pyramids and edges with six equivalent TbC8 hexagonal bipyramids. There are three shorter (2.57 Å) and three longer (2.66 Å) Tb–C bond lengths. Mn2+ is bonded in a distorted trigonal non-coplanar geometry to three C+3.11- atoms. There is two shorter (1.86 Å) and one longer (2.08 Å) Mn–C bond length. There are two inequivalent C+3.11- sites. In the first C+3.11- site, C+3.11- is bonded to four Tb3+ and two equivalent Mn2+ atoms to form a mixture of distorted edge and corner-sharing CTb4Mn2 octahedra. The corner-sharing octahedra tilt angles range from 3–69°. In the second C+3.11- site, C+3.11- is bonded in a 7-coordinate geometry to four equivalent Tb3+, two equivalent Mn2+, and one C+3.11- atom. The C–C bond length is 1.38 Å.
DOI: 10.17188/1714728
title: Materials Data on Ga2Mo(SeO5)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1714729
title: Materials Data on SrNi2(PO4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1714730
title: Materials Data on NbCr3(CuS4)2 by Materials Project

description: Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
DOI: 10.17188/1714731
title: Materials Data on Cu2WO4 by Materials Project

description: Cu2WO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent W6+ sites. In the first W6+ site, W6+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.80–2.19 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form edge-sharing WO6 octahedra. There are a spread of W–O bond distances ranging from 1.81–2.09 Å. There are four inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–2.62 Å. In the second Cu1+ site, Cu1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.84 Å) and one longer (1.86 Å) Cu–O bond length. In the third Cu1+ site, Cu1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.89–2.22 Å. In the fourth Cu1+ site, Cu1+ is bonded in a 4-coordinate geometry to three O2- atoms. There are a spread of Cu–O bond distances ranging from 1.85–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent W6+ and one Cu1+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W6+ and one Cu1+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one W6+ and one Cu1+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two W6+ and two Cu1+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent W6+ and one Cu1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one W6+ and two Cu1+ atoms. In the seventh O2- site, O2- is bonded in a trigonal non-coplanar geometry to one W6+ and two Cu1+ atoms. In the eighth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two equivalent W6+ and one Cu1+ atom.
DOI: 10.17188/1714732
title: Materials Data on LiMnPO4 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: 10.17188/1714733
title: Materials Data on Lu3Co4Ge13 by Materials Project

description: Lu3Co4Ge13 crystallizes in the cubic Pm-3n space group. The structure is three-dimensional. Lu is bonded in a 12-coordinate geometry to four equivalent Co and twelve equivalent Ge atoms. All Lu–Co bond lengths are 3.09 Å. All Lu–Ge bond lengths are 3.07 Å. Co is bonded in a 6-coordinate geometry to three equivalent Lu and six equivalent Ge atoms. All Co–Ge bond lengths are 2.39 Å. There are two inequivalent Ge sites. In the first Ge site, Ge is bonded in a 2-coordinate geometry to three equivalent Lu, two equivalent Co, and four Ge atoms. There are a spread of Ge–Ge bond distances ranging from 2.68–2.99 Å. In the second Ge site, Ge is bonded in a cuboctahedral geometry to twelve equivalent Ge atoms.
DOI: 10.17188/1714734
title: Materials Data on Tl2FeSe2 by Materials Project

description: Fe(TlSe)2 is Matlockite-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional and consists of two iron molecules and one TlSe framework. In the TlSe framework, Tl1+ is bonded to four equivalent Se2- atoms to form a mixture of corner and edge-sharing TlSe4 tetrahedra. All Tl–Se bond lengths are 3.13 Å. Se2- is bonded in a 5-coordinate geometry to four equivalent Tl1+ and one Se2- atom. The Se–Se bond length is 2.41 Å.
DOI: 10.17188/1714736
title: Materials Data on RbYb(PO3)4 by Materials Project

description: RbYb(PO3)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Rb–O bond distances ranging from 3.00–3.42 Å. Yb3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Yb–O bond distances ranging from 2.35–2.49 Å. There are four inequivalent P5+ sites. In the first 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 1.49–1.64 Å. 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 1.50–1.63 Å. In the third 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 1.50–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form corner-sharing PO4 tetrahedra. There is two shorter (1.50 Å) and two longer (1.62 Å) P–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Yb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Yb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Rb1+, one Yb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Yb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Yb3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Yb3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Yb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+, one Yb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two P5+ atoms.
DOI: 10.17188/1714737
title: Materials Data on NaInO3 by Materials Project

description: NaInO3 is (Cubic) Perovskite structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Na is bonded to twelve equivalent O atoms to form NaO12 cuboctahedra that share corners with twelve equivalent NaO12 cuboctahedra, faces with six equivalent NaO12 cuboctahedra, and faces with eight equivalent InO6 octahedra. All Na–O bond lengths are 3.00 Å. In is bonded to six equivalent O atoms to form InO6 octahedra that share corners with six equivalent InO6 octahedra and faces with eight equivalent NaO12 cuboctahedra. The corner-sharing octahedral tilt angles are 0°. All In–O bond lengths are 2.12 Å. O is bonded in a linear geometry to four equivalent Na and two equivalent In atoms.