cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.17188/1262073
title: Materials Data on Re5(NiAs6)2 by Materials Project

description: Ni2Re5As12 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. there are three inequivalent Re+3.20+ sites. In the first Re+3.20+ site, Re+3.20+ is bonded to six As+1.67- atoms to form ReAs6 octahedra that share corners with two equivalent ReAs6 octahedra, corners with five equivalent NiAs6 octahedra, a cornercorner with one AsRe3As tetrahedra, and edges with four ReAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of Re–As bond distances ranging from 2.50–2.57 Å. In the second Re+3.20+ site, Re+3.20+ is bonded to six As+1.67- atoms to form ReAs6 octahedra that share corners with two equivalent ReAs6 octahedra, corners with four equivalent NiAs6 octahedra, a cornercorner with one AsReNi2As tetrahedra, edges with four ReAs6 octahedra, and a faceface with one NiAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Re–As bond distances ranging from 2.48–2.58 Å. In the third Re+3.20+ site, Re+3.20+ is bonded to six As+1.67- atoms to form ReAs6 octahedra that share corners with eight ReAs6 octahedra, corners with four equivalent AsReNi2As tetrahedra, and edges with two equivalent ReAs6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are two shorter (2.47 Å) and four longer (2.53 Å) Re–As bond lengths. Ni2+ is bonded to six As+1.67- atoms to form NiAs6 octahedra that share corners with nine ReAs6 octahedra, corners with two equivalent AsRe3As tetrahedra, edges with two equivalent NiAs6 octahedra, and a faceface with one ReAs6 octahedra. The corner-sharing octahedra tilt angles range from 40–57°. There are a spread of Ni–As bond distances ranging from 2.33–2.48 Å. There are six inequivalent As+1.67- sites. In the first As+1.67- site, As+1.67- is bonded to one Re+3.20+, two equivalent Ni2+, and one As+1.67- atom to form distorted AsReNi2As tetrahedra that share corners with three ReAs6 octahedra and corners with two equivalent AsReNi2As tetrahedra. The corner-sharing octahedral tilt angles are 72°. The As–As bond length is 2.60 Å. In the second As+1.67- site, As+1.67- is bonded to three Re+3.20+ and one As+1.67- atom to form distorted AsRe3As tetrahedra that share a cornercorner with one ReAs6 octahedra, corners with two equivalent NiAs6 octahedra, corners with four equivalent AsRe3As tetrahedra, and an edgeedge with one AsRe3As tetrahedra. The corner-sharing octahedra tilt angles range from 69–75°. In the third As+1.67- site, As+1.67- is bonded in a 5-coordinate geometry to two equivalent Re+3.20+, two equivalent Ni2+, and one As+1.67- atom. The As–As bond length is 2.57 Å. In the fourth As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to three Re+3.20+ and one Ni2+ atom. In the fifth As+1.67- site, As+1.67- is bonded in a 4-coordinate geometry to three Re+3.20+ and one As+1.67- atom. In the sixth As+1.67- site, As+1.67- is bonded in a 5-coordinate geometry to three Re+3.20+, one Ni2+, and one As+1.67- atom. The As–As bond length is 2.60 Å.
DOI: 10.17188/1262074
title: Materials Data on MoPO5 by Materials Project

description: MoOPO4 crystallizes in the tetragonal P4/n space group. The structure is two-dimensional and consists of one MoOPO4 sheet oriented in the (0, 0, 1) direction. Mo5+ is bonded to five O2- atoms to form distorted MoO5 trigonal bipyramids that share corners with four equivalent PO4 tetrahedra. There is one shorter (1.70 Å) and four longer (2.01 Å) Mo–O bond length. P5+ is bonded to four equivalent O2- atoms to form PO4 tetrahedra that share corners with four equivalent MoO5 trigonal bipyramids. All P–O bond lengths are 1.54 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one Mo5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo5+ and one P5+ atom.
DOI: 10.17188/1262076
title: Materials Data on TlFeBr3 by Materials Project

description: FeTlBr3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Fe2+ is bonded to six Br1- atoms to form edge-sharing FeBr6 octahedra. There are a spread of Fe–Br bond distances ranging from 2.54–2.70 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Tl–Br bond distances ranging from 3.38–3.61 Å. There are three inequivalent Br1- sites. In the first Br1- site, Br1- is bonded in a 2-coordinate geometry to two equivalent Fe2+ and three equivalent Tl1+ atoms. In the second Br1- site, Br1- is bonded in a 1-coordinate geometry to one Fe2+ and four equivalent Tl1+ atoms. In the third Br1- site, Br1- is bonded in a 4-coordinate geometry to three equivalent Fe2+ and one Tl1+ atom.
DOI: 10.17188/1262077
title: Materials Data on SeCl by Materials Project

description: SeCl crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 10025-68-0 molecules. there are two inequivalent Se sites. In the first Se site, Se is bonded in a distorted water-like geometry to one Se and one Cl atom. The Se–Se bond length is 2.24 Å. The Se–Cl bond length is 2.26 Å. In the second Se site, Se is bonded in a distorted water-like geometry to one Se and one Cl atom. The Se–Cl bond length is 2.26 Å. There are two inequivalent Cl sites. In the first Cl site, Cl is bonded in a single-bond geometry to one Se atom. In the second Cl site, Cl is bonded in a single-bond geometry to one Se atom.
DOI: 10.17188/1262078
title: Materials Data on S2N2O by Materials Project

description: N2S2O is alpha structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four N2S2O clusters. there are four inequivalent N3+ sites. In the first N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.58 Å) and one longer (1.63 Å) N–S bond length. In the second N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. In the third N3+ site, N3+ is bonded in a bent 150 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.59 Å) N–S bond length. In the fourth N3+ site, N3+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.57 Å) and one longer (1.63 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a tetrahedral geometry to two N3+ and two O2- atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) S–O bond length. In the second S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. In the third S2- site, S2- is bonded in a distorted bent 120 degrees geometry to two N3+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N3+ atoms. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one S2- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1262079
title: Materials Data on Ga10GePb3O20 by Materials Project

description: Pb3GeGa10O20 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are three inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to six O2- atoms to form GaO6 octahedra that share corners with six GaO4 tetrahedra, an edgeedge with one GaO6 octahedra, and edges with two equivalent GeO6 octahedra. There are a spread of Ga–O bond distances ranging from 1.97–2.10 Å. In the second Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one GaO6 octahedra, corners with two equivalent PbO6 octahedra, and corners with four GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–76°. There are a spread of Ga–O bond distances ranging from 1.85–1.88 Å. In the third Ga3+ site, Ga3+ is bonded to four O2- atoms to form GaO4 tetrahedra that share a cornercorner with one PbO6 octahedra, a cornercorner with one GeO6 octahedra, corners with two equivalent GaO6 octahedra, and corners with three equivalent GaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–63°. There is three shorter (1.86 Å) and one longer (1.89 Å) Ga–O bond length. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 octahedra that share corners with twelve GaO4 tetrahedra. There are two shorter (2.54 Å) and four longer (2.76 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Pb–O bond distances ranging from 2.38–2.89 Å. Ge4+ is bonded to six O2- atoms to form GeO6 octahedra that share corners with four equivalent GaO4 tetrahedra and edges with four equivalent GaO6 octahedra. There is two shorter (1.92 Å) and four longer (1.93 Å) Ge–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one Pb2+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to three Ga3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ga3+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Ga3+ and one Ge4+ atom. In the fifth O2- site, O2- is bonded to two equivalent Ga3+, one Pb2+, and one Ge4+ atom to form a mixture of distorted edge and corner-sharing OGa2GePb tetrahedra. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two equivalent Ga3+ and one Pb2+ atom.
DOI: 10.17188/1262080
title: Materials Data on NdH12(NO5)3 by Materials Project

description: NdH6(NO4)3(H2O)3 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of six water molecules and one NdH6(NO4)3 cluster. In the NdH6(NO4)3 cluster, Nd3+ is bonded in a 8-coordinate geometry to one H1+ and seven O2- atoms. The Nd–H bond length is 2.27 Å. There are a spread of Nd–O bond distances ranging from 2.02–3.05 Å. There are three inequivalent N5+ sites. In the first N5+ site, N5+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.26–1.62 Å. In the second N5+ site, N5+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.06–1.30 Å. In the third N5+ site, N5+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of N–O bond distances ranging from 1.10–1.75 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to two O2- atoms. There is one shorter (0.74 Å) and one longer (1.60 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.85 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.43 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Nd3+ and one O2- atom. The H–O bond length is 1.06 Å. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.15 Å. In the sixth H1+ site, H1+ is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (0.91 Å) and one longer (1.50 Å) H–O bond length. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in an L-shaped geometry to one Nd3+ and two H1+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two H1+ atoms. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to two H1+ atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+ and one N5+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one Nd3+ and one N5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+, one N5+, and one H1+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one N5+ atom. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to one Nd3+ and one N5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and one N5+ atom. In the twelfth O2- site, O2- is bonded in a bent 120 degrees geometry to one N5+ and one H1+ atom.
DOI: 10.17188/1262081
title: Materials Data on S4N5F by Materials Project

description: N5S4F is alpha-like structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of four N5S4F clusters. In two of the N5S4F clusters, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.65 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.59 Å) and one longer (1.65 Å) N–S bond length. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.73 Å) N–S bond length. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.72 Å) N–S bond length. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.63 Å) and one longer (1.64 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N+1.80+ and one F1- atom. The S–F bond length is 1.73 Å. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. F1- is bonded in a single-bond geometry to one S2- atom. In two of the N5S4F clusters, there are five inequivalent N+1.80+ sites. In the first N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.73 Å) N–S bond length. In the second N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. Both N–S bond lengths are 1.64 Å. In the third N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.64 Å) N–S bond length. In the fourth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.60 Å) and one longer (1.64 Å) N–S bond length. In the fifth N+1.80+ site, N+1.80+ is bonded in a bent 120 degrees geometry to two S2- atoms. There is one shorter (1.56 Å) and one longer (1.74 Å) N–S bond length. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to two N+1.80+ and one F1- atom. The S–F bond length is 1.70 Å. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to three N+1.80+ atoms. In the fourth S2- site, S2- is bonded in a bent 120 degrees geometry to two N+1.80+ atoms. F1- is bonded in a single-bond geometry to one S2- atom.
DOI: 10.17188/1262082
title: Materials Data on La3ReO8 by Materials Project

description: La3ReO8 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.67 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.48–2.85 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.69 Å. Re7+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Re–O bond distances ranging from 1.85–1.96 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two La3+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to two La3+ and one Re7+ atom.
DOI: 10.17188/1262083
title: Materials Data on NbNiAs2 by Materials Project

description: NbNiAs2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Nb5+ is bonded in a 7-coordinate geometry to seven As3- atoms. There are a spread of Nb–As bond distances ranging from 2.63–2.83 Å. Ni1+ is bonded to five As3- atoms to form distorted edge-sharing NiAs5 trigonal bipyramids. There are a spread of Ni–As bond distances ranging from 2.39–2.47 Å. There are two inequivalent As3- sites. In the first As3- site, As3- is bonded to four equivalent Nb5+ and two equivalent Ni1+ atoms to form a mixture of distorted edge, face, and corner-sharing AsNb4Ni2 pentagonal pyramids. In the second As3- site, As3- is bonded in a 6-coordinate geometry to three equivalent Nb5+ and three equivalent Ni1+ atoms.
DOI: 10.17188/1262085
title: Materials Data on YMn4(CuO4)3 by Materials Project

description: YCu3Mn4O12 crystallizes in the cubic Im-3 space group. The structure is three-dimensional. Y3+ is bonded to twelve equivalent O2- atoms to form YO12 cuboctahedra that share faces with eight equivalent MnO6 octahedra. All Y–O bond lengths are 2.57 Å. Mn+4.50+ is bonded to six equivalent O2- atoms to form MnO6 octahedra that share corners with six equivalent MnO6 octahedra and faces with two equivalent YO12 cuboctahedra. The corner-sharing octahedral tilt angles are 42°. All Mn–O bond lengths are 1.98 Å. Cu1+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.93 Å. O2- is bonded in a 3-coordinate geometry to one Y3+, two equivalent Mn+4.50+, and one Cu1+ atom.
DOI: 10.17188/1262086
title: Materials Data on CsPS3 by Materials Project

description: SPSSCs crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Cs1+ is bonded in a distorted q6 geometry to ten S2- atoms. There are a spread of Cs–S bond distances ranging from 3.74–3.90 Å. P5+ is bonded to four S2- atoms to form edge-sharing PS4 tetrahedra. There are two shorter (1.98 Å) and two longer (2.17 Å) P–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted L-shaped geometry to two equivalent Cs1+ and two equivalent P5+ atoms. In the second S2- site, S2- is bonded in a distorted single-bond geometry to four equivalent Cs1+ and one P5+ atom.
DOI: 10.17188/1262088
title: Materials Data on Cs2Li2SiO4 by Materials Project

description: Cs2Li2SiO4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 3.06–3.32 Å. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to six O2- atoms. There are a spread of Cs–O bond distances ranging from 2.90–3.54 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent SiO4 tetrahedra, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.25 Å. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 trigonal pyramids and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.64–1.69 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Cs1+, three Li1+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Cs1+, three Li1+, and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to five Cs1+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to four Cs1+, two Li1+, and one Si4+ atom.
DOI: 10.17188/1262089
title: Materials Data on Rb2Na3InO4 by Materials Project

description: Rb2Na3InO4 crystallizes in the orthorhombic Pnnm 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 O2- atoms. There are a spread of Rb–O bond distances ranging from 3.08–3.27 Å. In the second Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 2.97–3.06 Å. There are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 tetrahedra that share corners with two equivalent NaO4 tetrahedra, corners with two equivalent InO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, an edgeedge with one NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of Na–O bond distances ranging from 2.37–2.43 Å. In the second Na1+ site, Na1+ is bonded to four O2- atoms to form distorted NaO4 trigonal pyramids that share corners with two equivalent InO4 tetrahedra, corners with four equivalent NaO4 tetrahedra, an edgeedge with one InO4 tetrahedra, and edges with two equivalent NaO4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.43 Å) Na–O bond lengths. In3+ is bonded to four O2- atoms to form InO4 tetrahedra that share corners with four equivalent NaO4 tetrahedra, corners with two equivalent NaO4 trigonal pyramids, edges with two equivalent NaO4 tetrahedra, and an edgeedge with one NaO4 trigonal pyramid. There are a spread of In–O bond distances ranging from 2.10–2.14 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three Rb1+, three Na1+, and one In3+ atom. In the second O2- site, O2- is bonded in a 7-coordinate geometry to three Rb1+, three Na1+, and one In3+ atom. In the third O2- site, O2- is bonded in a 7-coordinate geometry to three Rb1+, three Na1+, and one In3+ atom.