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DOE OSTI2020

Materials Data on NdZr6(PO4)9 by Materials Project

NdZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Nd3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Nd–O bond lengths are 2.47 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.24 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–45°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdZr6(PO4)9 by Materials Project

GdZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Gd3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Gd–O bond lengths are 2.41 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.24 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Gd3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on YZr6(PO4)9 by Materials Project

YZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Y3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Y–O bond lengths are 2.38 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.24 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–48°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SmZr6(PO4)9 by Materials Project

SmZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Sm3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Sm–O bond lengths are 2.43 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.24 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–46°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Sm3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on PrZr6(PO4)9 by Materials Project

PrZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Pr3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Pr–O bond lengths are 2.49 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.13 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.24 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.12 Å) Zr–O bond lengths. 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Pr3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on XeF3 by Materials Project

XeF2XeF4 is Copper structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of two XeF2 clusters and two XeF4 clusters. In each XeF2 cluster, Xe is bonded in a linear geometry to two equivalent F atoms. Both Xe–F bond lengths are 2.08 Å. F is bonded in a single-bond geometry to one Xe atom. In each XeF4 cluster, Xe is bonded in a square co-planar geometry to four equivalent F atoms. All Xe–F bond lengths are 2.04 Å. F is bonded in a single-bond geometry to one Xe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er14(InPd)3 by Materials Project

Er14(PdIn)3 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are seven inequivalent Er sites. In the first Er site, Er is bonded in a 1-coordinate geometry to one Pd and three In atoms. The Er–Pd bond length is 2.77 Å. There are one shorter (3.25 Å) and two longer (3.55 Å) Er–In bond lengths. In the second Er site, Er is bonded in a 3-coordinate geometry to one Pd and two In atoms. The Er–Pd bond length is 3.43 Å. There are one shorter (3.12 Å) and one longer (3.33 Å) Er–In bond lengths. In the third Er site, Er is bonded in a distorted L-shaped geometry to one Er, two Pd, and two In atoms. The Er–Er bond length is 3.61 Å. There are one shorter (2.83 Å) and one longer (2.89 Å) Er–Pd bond lengths. There are one shorter (3.45 Å) and one longer (3.56 Å) Er–In bond lengths. In the fourth Er site, Er is bonded in a 4-coordinate geometry to ten Er, two equivalent Pd, and two equivalent In atoms. There are a spread of Er–Er bond distances ranging from 3.47–3.63 Å. Both Er–Pd bond lengths are 3.50 Å. Both Er–In bond lengths are 3.38 Å. In the fifth Er site, Er is bonded in a distorted linear geometry to four equivalent Er and two equivalent In atoms. Both Er–In bond lengths are 3.26 Å. In the sixth Er site, Er is bonded in a 3-coordinate geometry to two equivalent Er, three equivalent Pd, and three In atoms. There are one shorter (2.77 Å) and two longer (2.90 Å) Er–Pd bond lengths. There are one shorter (3.12 Å) and two longer (3.37 Å) Er–In bond lengths. In the seventh Er site, Er is bonded in a distorted bent 150 degrees geometry to four equivalent Er, two equivalent Pd, and two equivalent In atoms. Both Er–Pd bond lengths are 2.82 Å. Both Er–In bond lengths are 3.67 Å. There are two inequivalent Pd sites. In the first Pd site, Pd is bonded in a 6-coordinate geometry to eight Er atoms. In the second Pd site, Pd is bonded in a 6-coordinate geometry to eight Er and one In atom. The Pd–In bond length is 3.07 Å. There are two inequivalent In sites. In the first In site, In is bonded to eleven Er and one In atom to form a mixture of corner and face-sharing InEr11In cuboctahedra. The In–In bond length is 3.11 Å. In the second In site, In is bonded in a 12-coordinate geometry to ten Er and two equivalent Pd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on UMn(OF2)3 by Materials Project

UMn(OF2)3 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are two inequivalent U5+ sites. In the first U5+ site, U5+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The U–O bond length is 1.81 Å. There are a spread of U–F bond distances ranging from 2.04–2.32 Å. In the second U5+ site, U5+ is bonded in a 7-coordinate geometry to one O2- and six F1- atoms. The U–O bond length is 1.81 Å. There are a spread of U–F bond distances ranging from 2.04–2.32 Å. Mn7+ is bonded in an octahedral geometry to two O2- and four F1- atoms. There is one shorter (1.68 Å) and one longer (1.69 Å) Mn–O bond length. There is two shorter (1.93 Å) and two longer (1.95 Å) Mn–F bond length. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one U5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mn7+ atom. There are six inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one U5+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom. In the fourth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one U5+ atom. In the sixth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one U5+ and one Mn7+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La14Sb8CO7 by Materials Project

La14CSb8O7 crystallizes in the tetragonal P4bm space group. The structure is three-dimensional. there are six inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a distorted single-bond geometry to one C4- and five Sb3- atoms. The La–C bond length is 2.37 Å. There are four shorter (3.31 Å) and one longer (3.64 Å) La–Sb bond lengths. In the second La3+ site, La3+ is bonded in a single-bond geometry to five Sb3- and one O2- atom. There are four shorter (3.35 Å) and one longer (3.41 Å) La–Sb bond lengths. The La–O bond length is 2.22 Å. In the third La3+ site, La3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are three shorter (3.33 Å) and two longer (3.34 Å) La–Sb bond lengths. The La–O bond length is 2.32 Å. In the fourth La3+ site, La3+ is bonded in a 4-coordinate geometry to three Sb3- and four O2- atoms. There are one shorter (3.46 Å) and two longer (3.67 Å) La–Sb bond lengths. There are a spread of La–O bond distances ranging from 2.27–2.53 Å. In the fifth La3+ site, La3+ is bonded in a distorted single-bond geometry to five Sb3- and one O2- atom. There are a spread of La–Sb bond distances ranging from 3.33–3.36 Å. The La–O bond length is 2.33 Å. In the sixth La3+ site, La3+ is bonded in a 4-coordinate geometry to one C4-, three Sb3-, and three O2- atoms. The La–C bond length is 2.66 Å. There are a spread of La–Sb bond distances ranging from 3.51–3.94 Å. There are a spread of La–O bond distances ranging from 2.39–2.49 Å. C4- is bonded to five La3+ atoms to form distorted CLa5 trigonal bipyramids that share a cornercorner with one SbLa5 square pyramid, corners with four equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. There are four inequivalent Sb3- sites. In the first Sb3- site, Sb3- is bonded in a 7-coordinate geometry to seven La3+ atoms. In the second Sb3- site, Sb3- is bonded in a 5-coordinate geometry to eight La3+ atoms. In the third Sb3- site, Sb3- is bonded to five La3+ atoms to form distorted SbLa5 square pyramids that share corners with four equivalent SbLa7 pentagonal bipyramids, corners with four equivalent OLa4 tetrahedra, and a cornercorner with one CLa5 trigonal bipyramid. In the fourth Sb3- site, Sb3- is bonded to seven La3+ atoms to form distorted SbLa7 pentagonal bipyramids that share corners with four equivalent SbLa5 square pyramids, corners with two equivalent OLa4 tetrahedra, and edges with four equivalent OLa4 tetrahedra. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to three La3+ atoms. In the second O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa7 pentagonal bipyramid, corners with two equivalent OLa4 tetrahedra, corners with two equivalent CLa5 trigonal bipyramids, and edges with two equivalent OLa4 tetrahedra. In the third O2- site, O2- is bonded to four La3+ atoms to form OLa4 tetrahedra that share a cornercorner with one SbLa5 square pyramid, corners with four OLa4 tetrahedra, an edgeedge with one SbLa7 pentagonal bipyramid, an edgeedge with one OLa4 tetrahedra, and an edgeedge with one CLa5 trigonal bipyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on POs6C18ClO18 by Materials Project

Os6C18PO18Cl is alpha U structured and crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of two Os6C18PO18Cl clusters. there are six inequivalent Os+1.33- sites. In the first Os+1.33- site, Os+1.33- is bonded in a 4-coordinate geometry to three C+2.22+ and one P5+ atom. All Os–C bond lengths are 1.91 Å. The Os–P bond length is 2.33 Å. In the second Os+1.33- site, Os+1.33- is bonded in a 3-coordinate geometry to three C+2.22+ and one P5+ atom. All Os–C bond lengths are 1.91 Å. The Os–P bond length is 2.37 Å. In the third Os+1.33- site, Os+1.33- is bonded in a 3-coordinate geometry to three C+2.22+ and one P5+ atom. There is one shorter (1.90 Å) and two longer (1.91 Å) Os–C bond length. The Os–P bond length is 2.32 Å. In the fourth Os+1.33- site, Os+1.33- is bonded in a 4-coordinate geometry to three C+2.22+, one P5+, and one Cl1- atom. There are a spread of Os–C bond distances ranging from 1.89–1.94 Å. The Os–P bond length is 2.48 Å. The Os–Cl bond length is 2.53 Å. In the fifth Os+1.33- site, Os+1.33- is bonded in a 3-coordinate geometry to three C+2.22+ and one P5+ atom. All Os–C bond lengths are 1.91 Å. The Os–P bond length is 2.35 Å. In the sixth Os+1.33- site, Os+1.33- is bonded in a 4-coordinate geometry to three C+2.22+, one P5+, and one Cl1- atom. There is one shorter (1.89 Å) and two longer (1.92 Å) Os–C bond length. The Os–P bond length is 2.48 Å. The Os–Cl bond length is 2.52 Å. There are eighteen inequivalent C+2.22+ sites. In the first C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the second C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the third C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the fourth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.17 Å. In the fifth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the sixth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the seventh C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the eighth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the ninth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the tenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the eleventh C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the twelfth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the thirteenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the fourteenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the fifteenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the sixteenth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.17 Å. In the seventeenth C+2.22+ site, C+2.22+ is bonded in a distorted linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. In the eighteenth C+2.22+ site, C+2.22+ is bonded in a linear geometry to one Os+1.33- and one O2- atom. The C–O bond length is 1.16 Å. P5+ is bonded in a 6-coordinate geometry to six Os+1.33- atoms. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the eighth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the ninth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the eleventh O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the fifteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the sixteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. In the eighteenth O2- site, O2- is bonded in a single-bond geometry to one C+2.22+ atom. Cl1- is bonded in an L-shaped geometry to two Os+1.33- atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CeZr6(PO4)9 by Materials Project

CeZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Ce3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Ce–O bond lengths are 2.46 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.13 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.11 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.02 Å) and three longer (2.23 Å) Zr–O bond lengths. 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Ce3+, one Zr4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V3(H3O5)2 by Materials Project

V3H4O9H2O crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of two water molecules and one V3H4O9 sheet oriented in the (1, 0, 0) direction. In the V3H4O9 sheet, there are six inequivalent V+4.67+ sites. In the first V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form distorted corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.76–2.09 Å. In the second V+4.67+ site, V+4.67+ is bonded to five O2- atoms to form corner-sharing VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.77–1.97 Å. In the third V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–1.85 Å. In the fourth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.65–1.84 Å. In the fifth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.66–1.81 Å. In the sixth V+4.67+ site, V+4.67+ is bonded to four O2- atoms to form VO4 tetrahedra that share a cornercorner with one VO4 tetrahedra and corners with two VO5 trigonal bipyramids. There are a spread of V–O bond distances ranging from 1.71–1.79 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a distorted single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 1.02 Å. In the third 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 fourth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.60 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.16 Å) and one longer (1.28 Å) H–O bond length. In the sixth 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 seventh 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 eighth H1+ site, H1+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.48 Å) H–O bond length. There are eighteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two V+4.67+ and one H1+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two V+4.67+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one V+4.67+ atom. In the fourteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one V+4.67+ and one H1+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+4.67+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two V+4.67+ atoms. In the seventeenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms. In the eighteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to three H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on AgH36S8N11O18 by Materials Project

Ag(S2O3)4(NH4)9(NO3)2 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of thirty-six ammonium molecules, eight nitric acid molecules, and four Ag(S2O3)4 clusters. In each Ag(S2O3)4 cluster, Ag1+ is bonded in a tetrahedral geometry to four equivalent S2- atoms. All Ag–S bond lengths are 2.59 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one S2- and three O2- atoms. The S–S bond length is 2.04 Å. All S–O bond lengths are 1.49 Å. In the second S2- site, S2- is bonded in a distorted water-like geometry to one Ag1+ and one S2- atom. There are three 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. In the third O2- site, O2- is bonded in a single-bond geometry to one S2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ga7H12S13O6 by Materials Project

Na5Ga7H12S13O6 crystallizes in the cubic F-43c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to three equivalent S2- and three equivalent O2- atoms. All Na–S bond lengths are 2.87 Å. All Na–O bond lengths are 2.74 Å. In the second Na1+ site, Na1+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Na–O bond lengths are 2.35 Å. There are two inequivalent Ga3+ sites. In the first Ga3+ site, Ga3+ is bonded to four equivalent S2- atoms to form corner-sharing GaS4 tetrahedra. All Ga–S bond lengths are 2.31 Å. In the second Ga3+ site, Ga3+ is bonded to four S2- atoms to form corner-sharing GaS4 tetrahedra. There are three shorter (2.26 Å) and one longer (2.42 Å) Ga–S bond lengths. H1+ is bonded in a single-bond geometry to one O2- atom. The H–O bond length is 0.99 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Ga3+ atoms. In the second S2- site, S2- is bonded in a tetrahedral geometry to four equivalent Ga3+ atoms. O2- is bonded in a distorted water-like geometry to three Na1+ and two equivalent H1+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on EuZr6(PO4)9 by Materials Project

EuZr6(PO4)9 crystallizes in the trigonal P-3c1 space group. The structure is three-dimensional. Eu3+ is bonded in a distorted hexagonal planar geometry to six equivalent O2- atoms. All Eu–O bond lengths are 2.48 Å. There are three inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six equivalent PO4 tetrahedra. There are three shorter (2.08 Å) and three longer (2.12 Å) Zr–O bond lengths. In the second Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.21 Å) Zr–O bond lengths. In the third Zr4+ site, Zr4+ is bonded to six O2- atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.07 Å) and three longer (2.11 Å) Zr–O bond lengths. 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 four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–27°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–42°. 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 distorted bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Eu3+, one Zr4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Zr4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Al2Cu2Bi2S3Cl8 by Materials Project

Cu2Al2Bi2S3Cl8 crystallizes in the hexagonal P6_3/m space group. The structure is two-dimensional and consists of two Cu2Al2Bi2S3Cl8 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cu1+ sites. In the first Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.28 Å. In the second Cu1+ site, Cu1+ is bonded in a trigonal planar geometry to three equivalent S2- atoms. All Cu–S bond lengths are 2.28 Å. Al3+ is bonded to four Cl1- atoms to form AlCl4 tetrahedra that share corners with three equivalent BiS3Cl3 octahedra. The corner-sharing octahedral tilt angles are 67°. There are one shorter (2.10 Å) and three longer (2.17 Å) Al–Cl bond lengths. Bi3+ is bonded to three equivalent S2- and three equivalent Cl1- atoms to form BiS3Cl3 octahedra that share corners with three equivalent AlCl4 tetrahedra and a faceface with one BiS3Cl3 octahedra. All Bi–S bond lengths are 2.70 Å. All Bi–Cl bond lengths are 3.15 Å. S2- is bonded to two Cu1+ and two equivalent Bi3+ atoms to form a mixture of distorted edge and corner-sharing SCu2Bi2 tetrahedra. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Al3+ atom. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Al3+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiV3OF11 by Materials Project

LiV3OF11 crystallizes in the triclinic P1 space group. The structure is two-dimensional and consists of one LiV3OF11 sheet oriented in the (0, 0, 1) direction. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to one O2- and four F1- atoms. The Li–O bond length is 2.14 Å. There are a spread of Li–F bond distances ranging from 1.81–2.63 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to one O2- and three F1- atoms. The Li–O bond length is 1.91 Å. There are a spread of Li–F bond distances ranging from 1.89–2.13 Å. There are six inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. The V–O bond length is 1.66 Å. There are a spread of V–F bond distances ranging from 1.85–2.04 Å. In the second V4+ site, V4+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. The V–O bond length is 2.05 Å. There are a spread of V–F bond distances ranging from 1.75–1.98 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of V–F bond distances ranging from 1.87–2.07 Å. In the fourth V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–31°. There are a spread of V–F bond distances ranging from 1.76–1.95 Å. In the fifth V4+ site, V4+ is bonded to one O2- and five F1- atoms to form distorted corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 23–30°. The V–O bond length is 1.71 Å. There are a spread of V–F bond distances ranging from 1.75–2.20 Å. In the sixth V4+ site, V4+ is bonded to six F1- atoms to form corner-sharing VF6 octahedra. The corner-sharing octahedra tilt angles range from 29–34°. There are a spread of V–F bond distances ranging from 1.77–1.96 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two V4+ atoms. There are twenty-two inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the third F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two V4+ atoms. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the sixth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the seventeenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one V4+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one V4+ atom. In the twentieth F1- site, F1- is bonded in a distorted T-shaped geometry to one Li1+ and two V4+ atoms. In the twenty-first F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms. In the twenty-second F1- site, F1- is bonded in a bent 150 degrees geometry to two V4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiH2CS(OF)3 by Materials Project

SiH2SO3CF3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four fluoroform molecules and four SiH2SO3 clusters. In each SiH2SO3 cluster, Si4+ is bonded in a trigonal non-coplanar geometry to two H1+ and one O2- atom. Both Si–H bond lengths are 1.48 Å. The Si–O bond length is 1.76 Å. There are two inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Si4+ atom. S1- is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of S–O bond distances ranging from 1.43–1.55 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Si4+ and one S1- atom. In the second O2- site, O2- is bonded in a single-bond geometry to one S1- atom. In the third O2- site, O2- is bonded in a single-bond geometry to one S1- atom.

36 MATERIALS SCIENCE↗