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DOE OSTI2020

Materials Data on Er3Co29(Si2B5)2 by Materials Project

CoEr3Co28(B5Si2)2 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional and consists of two cobalt molecules and one Er3Co28(B5Si2)2 framework. In the Er3Co28(B5Si2)2 framework, there are two inequivalent Er3+ sites. In the first Er3+ site, Er3+ is bonded in a 8-coordinate geometry to four equivalent Si4- atoms. All Er–Si bond lengths are 3.26 Å. In the second Er3+ site, Er3+ is bonded in a 4-coordinate geometry to four equivalent Si4- atoms. All Er–Si bond lengths are 3.18 Å. There are six inequivalent Co+1.28+ sites. In the first Co+1.28+ site, Co+1.28+ is bonded in a distorted bent 150 degrees geometry to two B3- and two equivalent Si4- atoms. There are one shorter (2.12 Å) and one longer (2.15 Å) Co–B bond lengths. Both Co–Si bond lengths are 2.65 Å. In the second Co+1.28+ site, Co+1.28+ is bonded in a distorted single-bond geometry to one B3- and three equivalent Si4- atoms. The Co–B bond length is 1.90 Å. There are one shorter (2.37 Å) and two longer (2.42 Å) Co–Si bond lengths. In the third Co+1.28+ site, Co+1.28+ is bonded in a square co-planar geometry to four B3- atoms. There are three shorter (2.06 Å) and one longer (2.11 Å) Co–B bond lengths. In the fourth Co+1.28+ site, Co+1.28+ is bonded in a distorted T-shaped geometry to three B3- and one Si4- atom. There are one shorter (2.08 Å) and two longer (2.13 Å) Co–B bond lengths. The Co–Si bond length is 2.53 Å. In the fifth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.03–2.13 Å. The Co–Si bond length is 2.33 Å. In the sixth Co+1.28+ site, Co+1.28+ is bonded in a distorted rectangular see-saw-like geometry to three B3- and one Si4- atom. There are a spread of Co–B bond distances ranging from 2.05–2.11 Å. The Co–Si bond length is 2.34 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 1.96 Å. In the second B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. In the third B3- site, B3- is bonded in a 7-coordinate geometry to seven Co+1.28+ atoms. In the fourth B3- site, B3- is bonded in a 9-coordinate geometry to eight Co+1.28+ and one B3- atom. The B–B bond length is 2.04 Å. Si4- is bonded in a 12-coordinate geometry to three Er3+ and nine Co+1.28+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on H2CBrCl by Materials Project

CH2BrCl crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of eight bromochloromethane molecules. C2+ is bonded in a distorted tetrahedral geometry to two H, one Br1-, and one Cl1- atom. Both C–H bond lengths are 1.09 Å. The C–Br bond length is 1.96 Å. The C–Cl bond length is 1.77 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C2+ atom. In the second H site, H is bonded in a single-bond geometry to one C2+ atom. Br1- is bonded in a single-bond geometry to one C2+ atom. Cl1- is bonded in a single-bond geometry to one C2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb39C34 by Materials Project

Nb29C28(Nb3C2)2(Nb2C)2 crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of one Nb29C28 sheet oriented in the (0, 0, 1) direction; two Nb2C sheets oriented in the (0, 0, 1) direction; and two Nb3C2 sheets oriented in the (0, 0, 1) direction. In the Nb29C28 sheet, there are thirteen inequivalent Nb+3.49+ sites. In the first Nb+3.49+ site, Nb+3.49+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.18 Å. In the second Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. There are three shorter (2.23 Å) and three longer (2.27 Å) Nb–C bond lengths. In the third Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.26 Å) and three longer (2.27 Å) Nb–C bond lengths. In the fourth Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. All Nb–C bond lengths are 2.25 Å. In the fifth Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.23 Å) and three longer (2.26 Å) Nb–C bond lengths. In the sixth Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. In the seventh Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. In the eighth Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. In the ninth Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. In the tenth Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. In the eleventh Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are three shorter (2.24 Å) and three longer (2.25 Å) Nb–C bond lengths. In the twelfth Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–C bond lengths are 2.24 Å. In the thirteenth Nb+3.49+ site, Nb+3.49+ is bonded to six equivalent C4- atoms to form a mixture of edge and corner-sharing NbC6 octahedra. The corner-sharing octahedral tilt angles are 0°. All Nb–C bond lengths are 2.25 Å. There are twelve inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 1°. In the second C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the third C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. In the fourth C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the seventh C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eighth C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the ninth C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the tenth C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the eleventh C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In each Nb2C sheet, there are two inequivalent Nb+3.49+ sites. In the first Nb+3.49+ site, Nb+3.49+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.22 Å. In the second Nb+3.49+ site, Nb+3.49+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.23 Å. C4- is bonded to six Nb+3.49+ atoms to form edge-sharing CNb6 octahedra. In each Nb3C2 sheet, there are three inequivalent Nb+3.49+ sites. In the first Nb+3.49+ site, Nb+3.49+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.17 Å. In the second Nb+3.49+ site, Nb+3.49+ is bonded to six C4- atoms to form edge-sharing NbC6 octahedra. All Nb–C bond lengths are 2.29 Å. In the third Nb+3.49+ site, Nb+3.49+ is bonded in a distorted T-shaped geometry to three equivalent C4- atoms. All Nb–C bond lengths are 2.17 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second C4- site, C4- is bonded to six Nb+3.49+ atoms to form a mixture of edge and corner-sharing CNb6 octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs3Sb5O14 by Materials Project

Cs3Sb5O14 crystallizes in the orthorhombic Pbam space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to one O2- atom. The Cs–O bond length is 2.73 Å. In the second Cs1+ site, Cs1+ is bonded in a 6-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 3.18–3.56 Å. In the third Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of Cs–O bond distances ranging from 2.75–3.63 Å. There are four inequivalent Sb5+ sites. In the first Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with five SbO6 octahedra and a cornercorner with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 31–48°. There are a spread of Sb–O bond distances ranging from 1.97–2.14 Å. In the second Sb5+ site, Sb5+ is bonded to six O2- atoms to form corner-sharing SbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of Sb–O bond distances ranging from 1.98–2.04 Å. In the third Sb5+ site, Sb5+ is bonded to five O2- atoms to form SbO5 trigonal bipyramids that share corners with five SbO6 octahedra and an edgeedge with one SbO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Sb–O bond distances ranging from 1.92–2.22 Å. In the fourth Sb5+ site, Sb5+ is bonded to six O2- atoms to form SbO6 octahedra that share corners with two equivalent SbO6 octahedra, corners with three equivalent SbO5 trigonal bipyramids, and an edgeedge with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Sb–O bond distances ranging from 1.96–2.21 Å. There are ten inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Cs1+ and two equivalent Sb5+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+ and two Sb5+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to three Sb5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to two equivalent Cs1+ and two equivalent Sb5+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+ and two equivalent Sb5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cs1+ and two Sb5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+ and two Sb5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr12BP3 by Materials Project

Cr12BP3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Cr sites. In the first Cr site, Cr is bonded in a 3-coordinate geometry to one B and two P atoms. The Cr–B bond length is 2.17 Å. There are one shorter (2.38 Å) and one longer (2.48 Å) Cr–P bond lengths. In the second Cr site, Cr is bonded in a 3-coordinate geometry to one B and two P atoms. The Cr–B bond length is 2.36 Å. There are one shorter (2.30 Å) and one longer (2.33 Å) Cr–P bond lengths. In the third Cr site, Cr is bonded in a 3-coordinate geometry to three P atoms. There are a spread of Cr–P bond distances ranging from 2.32–2.39 Å. In the fourth Cr site, Cr is bonded in a 3-coordinate geometry to one B and two P atoms. The Cr–B bond length is 2.26 Å. There are one shorter (2.31 Å) and one longer (2.37 Å) Cr–P bond lengths. In the fifth Cr site, Cr is bonded in a 2-coordinate geometry to one B and one P atom. The Cr–B bond length is 2.21 Å. The Cr–P bond length is 2.34 Å. In the sixth Cr site, Cr is bonded in a 2-coordinate geometry to two P atoms. There are one shorter (2.32 Å) and one longer (2.35 Å) Cr–P bond lengths. In the seventh Cr site, Cr is bonded in a 2-coordinate geometry to two P atoms. There are one shorter (2.32 Å) and one longer (2.38 Å) Cr–P bond lengths. In the eighth Cr site, Cr is bonded in a 2-coordinate geometry to one B and one P atom. The Cr–B bond length is 2.22 Å. The Cr–P bond length is 2.35 Å. In the ninth Cr site, Cr is bonded in a 4-coordinate geometry to two equivalent B and two P atoms. There are one shorter (2.26 Å) and one longer (2.34 Å) Cr–B bond lengths. There are one shorter (2.37 Å) and one longer (2.38 Å) Cr–P bond lengths. In the tenth Cr site, Cr is bonded in a 4-coordinate geometry to four P atoms. There are a spread of Cr–P bond distances ranging from 2.29–2.33 Å. In the eleventh Cr site, Cr is bonded to one B and three P atoms to form distorted corner-sharing CrBP3 tetrahedra. The Cr–B bond length is 2.20 Å. There are a spread of Cr–P bond distances ranging from 2.31–2.35 Å. In the twelfth Cr site, Cr is bonded in a 4-coordinate geometry to one B and three P atoms. The Cr–B bond length is 2.19 Å. There are a spread of Cr–P bond distances ranging from 2.30–2.40 Å. B is bonded in a 9-coordinate geometry to nine Cr atoms. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the second P site, P is bonded in a 9-coordinate geometry to nine Cr atoms. In the third P site, P is bonded in a 9-coordinate geometry to nine Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cs2MgP4(HO2)8 by Materials Project

Cs2MgP4(HO2)8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Cs1+ is bonded in a 3-coordinate geometry to one H1+ and ten O2- atoms. The Cs–H bond length is 3.34 Å. There are a spread of Cs–O bond distances ranging from 3.08–3.57 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 2.06–2.13 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 a cornercorner with one MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MgO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. There are four 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 Cs1+ and one O2- atom. The H–O bond length is 0.99 Å. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.50 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Cs1+, one Mg2+, and two H1+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Cs1+, one Mg2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent Cs1+, one Mg2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Cs1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2CuH12(SeO7)2 by Materials Project

Rb2CuH12(SeO7)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 9-coordinate geometry to one H1+ and eight O2- atoms. The Rb–H bond length is 3.07 Å. There are a spread of Rb–O bond distances ranging from 2.99–3.37 Å. Cu2+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Cu–O bond distances ranging from 1.97–2.41 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.76 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 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Rb1+ and one O2- atom. The H–O bond length is 0.99 Å. In the fourth 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 fifth 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 sixth H1+ site, H1+ is bonded in a single-bond geometry to two O2- atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. Se6+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of Se–O bond distances ranging from 1.67–1.69 Å. There are seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Rb1+, one H1+, and one Se6+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Cu2+ and two H1+ atoms. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two equivalent Rb1+ and one Se6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Rb1+, two H1+, and one Se6+ atom. In the fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Rb1+ and one Se6+ atom. In the sixth O2- site, O2- is bonded in a distorted water-like geometry to one Rb1+, one Cu2+, and two H1+ atoms. In the seventh O2- site, O2- is bonded in a water-like geometry to one Rb1+, one Cu2+, and two H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe3H6C6(N3Cl4)2 by Materials Project

(FeCl4)2Fe(NCH)6 crystallizes in the trigonal P-3 space group. The structure is zero-dimensional and consists of two tetrachloroiron molecules and one Fe(NCH)6 cluster. In the Fe(NCH)6 cluster, Fe3+ is bonded in an octahedral geometry to six equivalent N3- atoms. All Fe–N bond lengths are 1.90 Å. C+1.83+ is bonded in a linear geometry to one N3- and one H1+ atom. The C–N bond length is 1.16 Å. The C–H bond length is 1.09 Å. N3- is bonded in a linear geometry to one Fe3+ and one C+1.83+ atom. H1+ is bonded in a single-bond geometry to one C+1.83+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cd(Pt3O4)3 by Materials Project

Cd(Pt3O4)3 crystallizes in the orthorhombic Pmmm space group. The structure is three-dimensional. there are seven inequivalent Pt+2.44+ sites. In the first Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.04 Å. In the second Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.04 Å. In the third Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.02 Å. In the fourth Pt+2.44+ site, Pt+2.44+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are two shorter (2.01 Å) and two longer (2.05 Å) Pt–O bond lengths. In the fifth Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.04 Å. In the sixth Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four O2- atoms. All Pt–O bond lengths are 2.04 Å. In the seventh Pt+2.44+ site, Pt+2.44+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Pt–O bond lengths are 2.01 Å. Cd2+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Cd–O bond lengths are 2.40 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three Pt+2.44+ and one Cd2+ atom to form a mixture of edge and corner-sharing OCdPt3 trigonal pyramids. In the second O2- site, O2- is bonded to three Pt+2.44+ and one Cd2+ atom to form a mixture of edge and corner-sharing OCdPt3 trigonal pyramids. In the third O2- site, O2- is bonded in a trigonal planar geometry to three Pt+2.44+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Pb12BrCl7O8 by Materials Project

Pb12O8BrCl7 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, one Br1-, and four Cl1- atoms. Both Pb–O bond lengths are 2.30 Å. The Pb–Br bond length is 3.63 Å. There are a spread of Pb–Cl bond distances ranging from 2.98–3.32 Å. In the second Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 3.00–3.33 Å. In the third Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2-, two equivalent Br1-, and two Cl1- atoms. Both Pb–O bond lengths are 2.31 Å. Both Pb–Br bond lengths are 3.37 Å. There are one shorter (3.02 Å) and one longer (3.20 Å) Pb–Cl bond lengths. In the fourth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.30 Å. There are a spread of Pb–Cl bond distances ranging from 3.00–3.32 Å. In the fifth Pb2+ site, Pb2+ is bonded in a distorted L-shaped geometry to two equivalent O2-, one Br1-, and three Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. The Pb–Br bond length is 3.12 Å. There are one shorter (3.13 Å) and two longer (3.63 Å) Pb–Cl bond lengths. In the sixth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. There are a spread of Pb–Cl bond distances ranging from 2.94–3.61 Å. In the seventh Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.61 Å. In the eighth Pb2+ site, Pb2+ is bonded in a 2-coordinate geometry to two equivalent O2- and four Cl1- atoms. Both Pb–O bond lengths are 2.25 Å. There are a spread of Pb–Cl bond distances ranging from 2.95–3.61 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. There are two shorter (3.44 Å) and one longer (3.45 Å) Pb–Cl bond lengths. In the tenth Pb2+ site, Pb2+ is bonded in a 4-coordinate geometry to four O2-, one Br1-, and two equivalent Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. The Pb–Br bond length is 3.49 Å. Both Pb–Cl bond lengths are 3.44 Å. In the eleventh Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. There are two shorter (3.43 Å) and one longer (3.45 Å) Pb–Cl bond lengths. In the twelfth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to four O2- and three Cl1- atoms. There are two shorter (2.38 Å) and two longer (2.48 Å) Pb–O bond lengths. There are two shorter (3.43 Å) and one longer (3.44 Å) Pb–Cl bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the second O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the third O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. In the fourth O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of distorted edge and corner-sharing OPb4 tetrahedra. Br1- is bonded in a 5-coordinate geometry to five Pb2+ and one Cl1- atom. The Br–Cl bond length is 3.81 Å. There are seven inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 8-coordinate geometry to seven Pb2+ and one Br1- atom. In the second Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the third Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 7-coordinate geometry to seven Pb2+ atoms. In the fifth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the sixth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 1-coordinate geometry to four Pb2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mg3Si4 by Materials Project

Mg3Si4 is Magnesium tetraboride-like structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Mg sites. In the first Mg site, Mg is bonded in a 8-coordinate geometry to one Mg and eight Si atoms. The Mg–Mg bond length is 2.90 Å. There are a spread of Mg–Si bond distances ranging from 2.82–3.00 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to two equivalent Mg and four Si atoms. Both Mg–Mg bond lengths are 3.24 Å. There are a spread of Mg–Si bond distances ranging from 2.90–3.07 Å. In the third Mg site, Mg is bonded in a 6-coordinate geometry to two equivalent Mg and seven Si atoms. Both Mg–Mg bond lengths are 3.12 Å. There are a spread of Mg–Si bond distances ranging from 2.81–3.17 Å. In the fourth Mg site, Mg is bonded in a 4-coordinate geometry to five Mg and five Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.99 Å. In the fifth Mg site, Mg is bonded in a 9-coordinate geometry to nine Si atoms. There are a spread of Mg–Si bond distances ranging from 2.65–3.01 Å. In the sixth Mg site, Mg is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Mg–Si bond distances ranging from 2.75–2.86 Å. There are eight inequivalent Si sites. In the first Si site, Si is bonded in a 8-coordinate geometry to four Mg and four Si atoms. There are a spread of Si–Si bond distances ranging from 2.40–2.54 Å. In the second Si site, Si is bonded in a 10-coordinate geometry to seven Mg and three Si atoms. Both Si–Si bond lengths are 2.50 Å. In the third Si site, Si is bonded in a 8-coordinate geometry to five Mg and three Si atoms. All Si–Si bond lengths are 2.43 Å. In the fourth Si site, Si is bonded in a 6-coordinate geometry to three Mg and three Si atoms. The Si–Si bond length is 2.39 Å. In the fifth Si site, Si is bonded in a 9-coordinate geometry to seven Mg and two equivalent Si atoms. In the sixth Si site, Si is bonded in a 7-coordinate geometry to two Mg and five Si atoms. Both Si–Si bond lengths are 2.51 Å. In the seventh Si site, Si is bonded in a 7-coordinate geometry to five Mg and two Si atoms. In the eighth Si site, Si is bonded in a 8-coordinate geometry to six Mg and two equivalent Si atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on INO3 by Materials Project

IONO2 crystallizes in the orthorhombic Pna2_1 space group. The structure is one-dimensional and consists of four nitroxyl molecules and two O2I ribbons oriented in the (0, 0, 1) direction. In each O2I ribbon, there are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one I5+ atom. The O–I bond length is 1.85 Å. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent I5+ atoms. There are one shorter (1.90 Å) and one longer (2.32 Å) O–I bond lengths. I5+ is bonded in a 3-coordinate geometry to three O2- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba14Na7CaN6 by Materials Project

Na7Ba14CaN6 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to one Na and six Ba atoms. The Na–Na bond length is 3.61 Å. There are three shorter (4.03 Å) and three longer (4.19 Å) Na–Ba bond lengths. In the second Na site, Na is bonded in a 10-coordinate geometry to two equivalent Na and eight Ba atoms. Both Na–Na bond lengths are 3.77 Å. There are a spread of Na–Ba bond distances ranging from 4.17–4.52 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to five Na and three equivalent Ba atoms. The Na–Na bond length is 3.58 Å. All Na–Ba bond lengths are 4.32 Å. There are three inequivalent Ba sites. In the first Ba site, Ba is bonded in a single-bond geometry to four Na and one N atom. The Ba–N bond length is 2.50 Å. In the second Ba site, Ba is bonded in a 3-coordinate geometry to three equivalent Na and three equivalent N atoms. All Ba–N bond lengths are 2.79 Å. In the third Ba site, Ba is bonded in a 3-coordinate geometry to two Na and three equivalent N atoms. There are a spread of Ba–N bond distances ranging from 2.77–2.80 Å. Ca is bonded in an octahedral geometry to six equivalent N atoms. All Ca–N bond lengths are 2.57 Å. N is bonded to five Ba and one Ca atom to form a mixture of distorted face and corner-sharing NBa5Ca octahedra. The corner-sharing octahedral tilt angles are 0°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ga4H12C15O31 by Materials Project

(GaH3(CO2)3)8(CO2)6O2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of six carbon dioxide molecules, two water molecules, and one GaH3(CO2)3 framework. In the GaH3(CO2)3 framework, Ga3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Ga–O bond lengths are 1.99 Å. C+2.53+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C+2.53+ atom. O2- is bonded in a bent 120 degrees geometry to one Ga3+ and one C+2.53+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al4H12C15O31 by Materials Project

(AlH3(CO2)3)8(CO2)6O2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of six carbon dioxide molecules, two water molecules, and one AlH3(CO2)3 framework. In the AlH3(CO2)3 framework, Al3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Al–O bond lengths are 1.91 Å. C+2.53+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C+2.53+ atom. O2- is bonded in a bent 120 degrees geometry to one Al3+ and one C+2.53+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on In4H12C15O31 by Materials Project

(In(OCHO)3)8(CO2)6O2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of six carbon dioxide molecules, two water molecules, and one In(OCHO)3 framework. In the In(OCHO)3 framework, In3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All In–O bond lengths are 2.18 Å. C+2.53+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.11 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C+2.53+ atom. O2- is bonded in a bent 120 degrees geometry to one In3+ and one C+2.53+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4H12C15O31 by Materials Project

(FeH3(CO2)3)8(CO2)6O2 crystallizes in the cubic Im-3 space group. The structure is three-dimensional and consists of six carbon dioxide molecules, two water molecules, and one FeH3(CO2)3 framework. In the FeH3(CO2)3 framework, Fe3+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Fe–O bond lengths are 2.03 Å. C+2.53+ is bonded in a trigonal planar geometry to one H1+ and two equivalent O2- atoms. The C–H bond length is 1.10 Å. Both C–O bond lengths are 1.27 Å. H1+ is bonded in a single-bond geometry to one C+2.53+ atom. O2- is bonded in a bent 120 degrees geometry to one Fe3+ and one C+2.53+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2TeO5 by Materials Project

K2TeO5 crystallizes in the orthorhombic Immm space group. The structure is two-dimensional and consists of two K2TeO5 sheets oriented in the (0, 0, 1) direction. there are three inequivalent K sites. In the first K site, K is bonded in a 6-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.78 Å. In the second K site, K is bonded in a 4-coordinate geometry to four equivalent O atoms. All K–O bond lengths are 2.74 Å. In the third K site, K is bonded in a distorted T-shaped geometry to three O atoms. There are two shorter (2.57 Å) and one longer (2.60 Å) K–O bond lengths. Te is bonded to six O atoms to form edge-sharing TeO6 octahedra. There are a spread of Te–O bond distances ranging from 1.90–2.04 Å. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Te atom. In the second O site, O is bonded in a 1-coordinate geometry to three K and one Te atom. In the third O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the fourth O site, O is bonded in a water-like geometry to two equivalent Te atoms. In the fifth O site, O is bonded in a bent 150 degrees geometry to one K and one Te atom.

36 MATERIALS SCIENCE↗