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DOE OSTI2020

Materials Data on CaMg5P3CO16 by Materials Project

CaMg5CP3O16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.74 Å. There are five inequivalent Mg sites. In the first Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share a cornercorner with one MgO6 pentagonal pyramid, corners with six PO4 tetrahedra, and edges with two MgO6 octahedra. There are a spread of Mg–O bond distances ranging from 2.07–2.15 Å. In the second Mg site, Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two PO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, edges with two MgO6 octahedra, and an edgeedge with one MgO6 pentagonal pyramid. There are a spread of Mg–O bond distances ranging from 2.01–2.32 Å. In the third Mg site, Mg is bonded to six O atoms to form MgO6 octahedra that share corners with four PO4 tetrahedra, edges with two MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.06–2.20 Å. In the fourth Mg site, Mg is bonded to six O atoms to form distorted MgO6 pentagonal pyramids that share a cornercorner with one MgO6 octahedra, corners with three PO4 tetrahedra, a cornercorner with one MgO5 trigonal bipyramid, an edgeedge with one MgO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 73°. There are a spread of Mg–O bond distances ranging from 2.08–2.19 Å. In the fifth Mg site, Mg is bonded to five O atoms to form MgO5 trigonal bipyramids that share a cornercorner with one MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, corners with four PO4 tetrahedra, an edgeedge with one MgO6 octahedra, and an edgeedge with one MgO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Mg–O bond distances ranging from 2.01–2.07 Å. C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, and a cornercorner with one MgO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–57°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, and corners with three equivalent MgO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 39–57°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four MgO6 octahedra, a cornercorner with one MgO6 pentagonal pyramid, and an edgeedge with one MgO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. There are sixteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one P atom. In the second O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one P atom. In the fourth O site, O is bonded in a trigonal planar geometry to two Mg and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one P atom. In the seventh O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one P atom. In the tenth O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one P atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to one Ca, two Mg, and one P atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two equivalent Ca, one Mg, and one P atom. In the thirteenth O site, O is bonded in a trigonal non-coplanar geometry to three Mg atoms. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Mg, and one C atom. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to two Mg and one C atom. In the sixteenth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Mg and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaAl2(Si2O7)3 by Materials Project

CaAl2(Si2O7)3 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.78 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.78 Å) Al–O bond length. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.64 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the sixth Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are twenty-one inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the thirteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in an L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.24 Å. In the eighteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one Ca atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaU3(CO10)2 by Materials Project

CaU3(CO10)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one UO8 hexagonal bipyramid and a cornercorner with one UO7 pentagonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.25–2.57 Å. There are three inequivalent U sites. In the first U site, U is bonded to eight O atoms to form distorted UO8 hexagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid and edges with four UO7 pentagonal bipyramids. There are a spread of U–O bond distances ranging from 1.80–2.55 Å. In the second U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, edges with two equivalent UO8 hexagonal bipyramids, and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.81–2.52 Å. In the third U site, U is bonded to seven O atoms to form distorted UO7 pentagonal bipyramids that share edges with two equivalent UO8 hexagonal bipyramids and an edgeedge with one UO7 pentagonal bipyramid. There are a spread of U–O bond distances ranging from 1.80–2.51 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.27 Å) and two longer (1.31 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. There are twenty inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one U atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one U and one C atom. In the third O site, O is bonded in a linear geometry to one Ca and one U atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.76 Å) O–O bond length. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one U atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two U and one C atom. In the seventh O site, O is bonded in a trigonal planar geometry to three U atoms. In the eighth O site, O is bonded in a distorted single-bond geometry to one U and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two U and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two U and one C atom. In the eleventh O site, O is bonded in a trigonal planar geometry to three U atoms. In the twelfth O site, O is bonded in a single-bond geometry to one U atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two U and one C atom. In the fourteenth O site, O is bonded in a single-bond geometry to one U atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to one Ca and one O atom. In the sixteenth O site, O is bonded in a single-bond geometry to one Ca atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Ca atom. In the eighteenth O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. The O–O bond length is 1.25 Å. In the nineteenth O site, O is bonded in a distorted L-shaped geometry to one Ca and one O atom. In the twentieth O site, O is bonded in a single-bond geometry to one U atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaSi3 by Materials Project

CaSi3 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 12-coordinate geometry to twelve Si atoms. There are a spread of Ca–Si bond distances ranging from 3.13–3.32 Å. In the second Ca site, Ca is bonded in a 12-coordinate geometry to twelve Si atoms. There are four shorter (3.08 Å) and eight longer (3.12 Å) Ca–Si bond lengths. There are two inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four Ca and five Si atoms. There are one shorter (2.39 Å) and four longer (2.58 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to four Ca and five Si atoms. There are one shorter (2.37 Å) and two longer (2.69 Å) Si–Si bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Y2Si4C3O23 by Materials Project

(Ca2Y2Si4C3O22)2O2 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional and consists of four water molecules and one Ca2Y2Si4C3O22 framework. In the Ca2Y2Si4C3O22 framework, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. Y is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Y–O bond distances ranging from 2.22–2.71 Å. There are two inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. There are two inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There are a spread of C–O bond distances ranging from 1.28–1.30 Å. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.31 Å) C–O bond length. There are thirteen inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Y, and one Si atom. In the second O site, O is bonded in a bent 120 degrees geometry to one Ca and one Y atom. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a distorted single-bond geometry to one Ca, one Y, and one C atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Y, and one Si atom. In the sixth O site, O is bonded in a single-bond geometry to one Y and one C atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a distorted T-shaped geometry to two equivalent Y and one C atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to one Ca, one Y, and one C atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two equivalent Ca atoms. In the thirteenth O site, O is bonded in a 1-coordinate geometry to one Ca, one Y, and one C atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaB2O9 by Materials Project

CaB2O9 crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one CaB2O9 sheet oriented in the (0, 0, 1) direction. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.81 Å. There are two inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.46 Å. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.48 Å. There are nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Ca and one B atom. In the third O site, O is bonded in a distorted single-bond geometry to one Ca, one B, and one O atom. The O–O bond length is 1.63 Å. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the seventh O site, O is bonded in a single-bond geometry to one Ca and one B atom. In the eighth O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.24 Å. In the ninth O site, O is bonded in a bent 120 degrees geometry to two O atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaEuSi4 by Materials Project

CaEuSi4 is hexagonal omega structure-derived structured and crystallizes in the tetragonal I-4m2 space group. The structure is three-dimensional. Ca is bonded to twelve Si atoms to form CaSi12 cuboctahedra that share edges with four equivalent CaSi12 cuboctahedra, edges with eight equivalent EuSi12 cuboctahedra, faces with four equivalent CaSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.10 Å) and eight longer (3.23 Å) Ca–Si bond lengths. Eu is bonded to twelve Si atoms to form EuSi12 cuboctahedra that share edges with four equivalent EuSi12 cuboctahedra, edges with eight equivalent CaSi12 cuboctahedra, faces with four equivalent CaSi12 cuboctahedra, and faces with four equivalent EuSi12 cuboctahedra. There are four shorter (3.10 Å) and eight longer (3.23 Å) Eu–Si bond lengths. There are five inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, and three Si atoms. There are one shorter (2.30 Å) and two longer (2.40 Å) Si–Si bond lengths. In the second Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Eu, and three Si atoms. The Si–Si bond length is 2.29 Å. In the third Si site, Si is bonded in a 9-coordinate geometry to two equivalent Ca, four equivalent Eu, and three Si atoms. There are one shorter (2.29 Å) and two longer (2.40 Å) Si–Si bond lengths. In the fourth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, and three Si atoms. All Si–Ca bond lengths are 3.23 Å. Both Si–Eu bond lengths are 3.10 Å. There are one shorter (2.30 Å) and two longer (2.40 Å) Si–Si bond lengths. In the fifth Si site, Si is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Eu, and three Si atoms. All Si–Ca bond lengths are 3.23 Å. Both Si–Si bond lengths are 2.40 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr3CaAl8 by Materials Project

Sr3CaAl8 is Cubic Laves-derived structured and crystallizes in the trigonal R3m space group. The structure is three-dimensional. there are three inequivalent Sr sites. In the first Sr site, Sr is bonded in a 12-coordinate geometry to four Sr and twelve Al atoms. There are one shorter (3.51 Å) and three longer (3.59 Å) Sr–Sr bond lengths. There are a spread of Sr–Al bond distances ranging from 3.41–3.43 Å. In the second Sr site, Sr is bonded in a 12-coordinate geometry to one Sr, three equivalent Ca, and twelve Al atoms. All Sr–Ca bond lengths are 3.58 Å. There are a spread of Sr–Al bond distances ranging from 3.36–3.43 Å. In the third Sr site, Sr is bonded in a 12-coordinate geometry to three equivalent Sr, one Ca, and twelve Al atoms. The Sr–Ca bond length is 3.49 Å. There are a spread of Sr–Al bond distances ranging from 3.41–3.44 Å. Ca is bonded in a 12-coordinate geometry to four Sr and twelve Al atoms. There are a spread of Ca–Al bond distances ranging from 3.36–3.43 Å. There are four inequivalent Al sites. In the first Al site, Al is bonded to three equivalent Sr, three equivalent Ca, and six Al atoms to form AlSr3Ca3Al6 cuboctahedra that share corners with eighteen AlSr6Al6 cuboctahedra, edges with six equivalent AlSr3Ca3Al6 cuboctahedra, and faces with eighteen AlSr4Ca2Al6 cuboctahedra. There are three shorter (2.87 Å) and three longer (2.88 Å) Al–Al bond lengths. In the second Al site, Al is bonded to six Sr and six Al atoms to form AlSr6Al6 cuboctahedra that share corners with eighteen AlSr3Ca3Al6 cuboctahedra, edges with six equivalent AlSr6Al6 cuboctahedra, and faces with eighteen AlSr4Ca2Al6 cuboctahedra. There are three shorter (2.90 Å) and three longer (2.91 Å) Al–Al bond lengths. In the third Al site, Al is bonded to four Sr, two equivalent Ca, and six Al atoms to form AlSr4Ca2Al6 cuboctahedra that share corners with eighteen AlSr3Ca3Al6 cuboctahedra, edges with six AlSr4Ca2Al6 cuboctahedra, and faces with eighteen AlSr3Ca3Al6 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.93 Å) Al–Al bond lengths. In the fourth Al site, Al is bonded to five Sr, one Ca, and six Al atoms to form AlSr5CaAl6 cuboctahedra that share corners with eighteen AlSr3Ca3Al6 cuboctahedra, edges with six AlSr4Ca2Al6 cuboctahedra, and faces with eighteen AlSr3Ca3Al6 cuboctahedra. There are two shorter (2.92 Å) and two longer (2.94 Å) Al–Al bond lengths.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaB3O8 by Materials Project

CaB3O8 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.33–3.05 Å. There are three inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.41–1.53 Å. In the third B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.52 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one B atom. In the second O site, O is bonded in a distorted single-bond geometry to one Ca and one B atom. In the third O site, O is bonded in a 1-coordinate geometry to two equivalent Ca and one B atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one O atom. The O–O bond length is 1.23 Å. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Ca and two B atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca and two B atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Ga7Ag by Materials Project

Ca2AgGa7 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to two equivalent Ag and fourteen Ga atoms. Both Ca–Ag bond lengths are 3.51 Å. There are eight shorter (3.29 Å) and six longer (3.51 Å) Ca–Ga bond lengths. Ag is bonded to four equivalent Ca and eight Ga atoms to form distorted AgCa4Ga8 cuboctahedra that share corners with four equivalent AgCa4Ga8 cuboctahedra, corners with twelve GaCa4Ga8 cuboctahedra, edges with two equivalent GaCa4Ga8 cuboctahedra, faces with four equivalent AgCa4Ga8 cuboctahedra, and faces with four equivalent GaCa4Ga4Ag4 cuboctahedra. There are four shorter (2.65 Å) and four longer (3.05 Å) Ag–Ga bond lengths. There are five inequivalent Ga sites. In the first Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca, two equivalent Ag, and three Ga atoms. There are one shorter (2.48 Å) and two longer (2.65 Å) Ga–Ga bond lengths. In the second Ga site, Ga is bonded in a 9-coordinate geometry to four equivalent Ca and five Ga atoms. All Ga–Ga bond lengths are 2.64 Å. In the third Ga site, Ga is bonded to four equivalent Ca and eight Ga atoms to form distorted GaCa4Ga8 cuboctahedra that share corners with eight equivalent AgCa4Ga8 cuboctahedra, corners with eight GaCa4Ga8 cuboctahedra, edges with two equivalent GaCa4Ga4Ag4 cuboctahedra, and faces with eight GaCa4Ga8 cuboctahedra. All Ga–Ga bond lengths are 3.05 Å. In the fourth Ga site, Ga is bonded to four equivalent Ca, four equivalent Ag, and four equivalent Ga atoms to form GaCa4Ga4Ag4 cuboctahedra that share corners with sixteen GaCa4Ga8 cuboctahedra, edges with two equivalent GaCa4Ga8 cuboctahedra, faces with four equivalent AgCa4Ga8 cuboctahedra, and faces with four equivalent GaCa4Ga4Ag4 cuboctahedra. In the fifth Ga site, Ga is bonded to four equivalent Ca and eight Ga atoms to form distorted GaCa4Ga8 cuboctahedra that share corners with four equivalent AgCa4Ga8 cuboctahedra, corners with twelve GaCa4Ga8 cuboctahedra, edges with two equivalent AgCa4Ga8 cuboctahedra, and faces with eight GaCa4Ga8 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaZrSi6O17 by Materials Project

CaZrSi6O17 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. Ca is bonded to seven O atoms to form distorted CaO7 hexagonal pyramids that share corners with two SiO4 tetrahedra, edges with two equivalent ZrO6 octahedra, and edges with two SiO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.51 Å. Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six SiO4 tetrahedra and edges with two equivalent CaO7 hexagonal pyramids. There are a spread of Zr–O bond distances ranging from 2.03–2.22 Å. There are six inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 22°. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, corners with three SiO4 tetrahedra, and an edgeedge with one CaO7 hexagonal pyramid. The corner-sharing octahedral tilt angles are 23°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 hexagonal pyramid, a cornercorner with one ZrO6 octahedra, and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 25°. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one ZrO6 octahedra and corners with three SiO4 tetrahedra. The corner-sharing octahedral tilt angles are 20°. There are a spread of Si–O bond distances ranging from 1.61–1.64 Å. There are eighteen inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the second O site, O is bonded in a bent 150 degrees geometry to two equivalent Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Ca and two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the seventeenth O site, O is bonded in a single-bond geometry to one Ca atom. In the eighteenth O site, O is bonded in a single-bond geometry to one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaFe5P5O22 by Materials Project

CaFe5P5O22 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, edges with three FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ca–O bond distances ranging from 2.34–2.75 Å. There are five inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.30 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.91–2.17 Å. In the third Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.88–2.38 Å. In the fourth Fe site, Fe is bonded to six O atoms to form distorted FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of Fe–O bond distances ranging from 1.89–2.35 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one CaO7 pentagonal bipyramid, corners with five PO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.93–2.10 Å. There are five inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra and a cornercorner with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 27–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–63°. There is two shorter (1.52 Å) and two longer (1.58 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two equivalent CaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 25–57°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra, a cornercorner with one CaO7 pentagonal bipyramid, and an edgeedge with one CaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 40–54°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. There are twenty-two inequivalent O sites. In the first O site, O is bonded in a distorted trigonal planar geometry to two equivalent Fe and one P atom. In the second O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the seventh O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ca, one Fe, and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to two Fe atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Fe and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one P atom. In the twentieth O site, O is bonded in a single-bond geometry to one Fe atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Fe, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca15Ni(IrO6)4 by Materials Project

Ca15Ni(IrO6)4 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are nine inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.81 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.75 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.82 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.75 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.72 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.76 Å. In the seventh Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.74 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- atoms to form distorted CaO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. There are four shorter (2.34 Å) and two longer (2.36 Å) Ca–O bond lengths. In the ninth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.34 Å. There are two inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a faceface with one NiO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.02–2.05 Å. In the second Ir4+ site, Ir4+ is bonded to six O2- atoms to form IrO6 octahedra that share a faceface with one CaO6 pentagonal pyramid. There are a spread of Ir–O bond distances ranging from 2.03–2.06 Å. Ni2+ is bonded to six O2- atoms to form distorted NiO6 pentagonal pyramids that share faces with two equivalent IrO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.16–2.23 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ca2+, one Ir4+, and one Ni2+ atom to form distorted OCa4NiIr octahedra that share corners with six OCa5Ir octahedra and edges with three OCa4NiIr octahedra. The corner-sharing octahedra tilt angles range from 3–67°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir4+, and one Ni2+ atom. In the fourth O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form distorted OCa5Ir octahedra that share corners with seven OCa4NiIr octahedra, an edgeedge with one OCa5Ir octahedra, and faces with two OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 17–61°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+, one Ir4+, and one Ni2+ atom. In the sixth O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form a mixture of distorted corner, edge, and face-sharing OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–59°. In the seventh O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form distorted OCa5Ir octahedra that share corners with seven OCa4NiIr octahedra and faces with two OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the tenth O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the eleventh O2- site, O2- is bonded in a 6-coordinate geometry to five Ca2+ and one Ir4+ atom. In the twelfth O2- site, O2- is bonded to five Ca2+ and one Ir4+ atom to form distorted OCa5Ir octahedra that share corners with six OCa4NiIr octahedra, edges with two equivalent OCa4NiIr octahedra, and a faceface with one OCa5Ir octahedra. The corner-sharing octahedra tilt angles range from 3–59°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2Eu(Zn3Ni2)3 by Materials Project

Ca2Eu(Ni2Zn3)3 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. Ca is bonded in a 6-coordinate geometry to six Ni and twelve Zn atoms. All Ca–Ni bond lengths are 3.19 Å. There are a spread of Ca–Zn bond distances ranging from 3.25–3.37 Å. Eu is bonded in a hexagonal planar geometry to six Ni atoms. All Eu–Ni bond lengths are 2.88 Å. There are two inequivalent Ni sites. In the first Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ca, one Eu, and six Zn atoms. There are two shorter (2.54 Å) and four longer (2.55 Å) Ni–Zn bond lengths. In the second Ni site, Ni is bonded in a 9-coordinate geometry to two equivalent Ca, one Eu, and six Zn atoms. There are a spread of Ni–Zn bond distances ranging from 2.53–2.55 Å. There are four inequivalent Zn sites. In the first Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and four Ni atoms. In the second Zn site, Zn is bonded in a 12-coordinate geometry to two equivalent Ca and four equivalent Ni atoms. In the third Zn site, Zn is bonded to four equivalent Ca and four Ni atoms to form a mixture of distorted corner, edge, and face-sharing ZnCa4Ni4 cuboctahedra. In the fourth Zn site, Zn is bonded to four equivalent Ca and four equivalent Ni atoms to form a mixture of distorted corner, edge, and face-sharing ZnCa4Ni4 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaFe2(PO4)3 by Materials Project

CaFe2(PO4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.29–2.70 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.25 Å. There are three inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 24–50°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–59°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. There are twelve inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a distorted trigonal planar geometry to two Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Ca and one P atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca, one Fe, and one P atom. In the seventh O site, O is bonded in a 4-coordinate geometry to one Ca, two Fe, and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to two equivalent Ca and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Ca4Be4AlSi7(O6F)4 by Materials Project

Na4Ca4Be4AlSi7(O6F)4 crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to six O and two equivalent F atoms. There are a spread of Na–O bond distances ranging from 2.34–2.88 Å. There are one shorter (2.40 Å) and one longer (2.68 Å) Na–F bond lengths. Ca is bonded in a 8-coordinate geometry to seven O and one F atom. There are a spread of Ca–O bond distances ranging from 2.39–2.74 Å. The Ca–F bond length is 2.55 Å. Be is bonded to three O and one F atom to form BeO3F tetrahedra that share corners with three SiO4 tetrahedra. There is one shorter (1.60 Å) and two longer (1.66 Å) Be–O bond length. The Be–F bond length is 1.59 Å. Al is bonded to four equivalent O atoms to form AlO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra. All Al–O bond lengths are 1.77 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded to four equivalent O atoms to form SiO4 tetrahedra that share corners with four equivalent BeO3F tetrahedra. All Si–O bond lengths are 1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two equivalent BeO3F tetrahedra and corners with two equivalent SiO4 tetrahedra. There is two shorter (1.64 Å) and two longer (1.66 Å) Si–O bond length. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one BeO3F tetrahedra, a cornercorner with one AlO4 tetrahedra, and a cornercorner with one SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.68 Å. There are six inequivalent O sites. In the first O site, O is bonded in a 4-coordinate geometry to one Na, one Ca, one Be, and one Si atom. In the second O site, O is bonded in a 4-coordinate geometry to one Na, two equivalent Ca, and one Si atom. In the third O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, one Al, and one Si atom. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two equivalent Na and two Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to two equivalent Ca, one Be, and one Si atom. In the sixth O site, O is bonded in a 2-coordinate geometry to one Na, one Ca, one Be, and one Si atom. F is bonded in a 1-coordinate geometry to two equivalent Na, one Ca, and one Be atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca2BAsO8 by Materials Project

Ca2BAsO8 is Zircon-derived structured and crystallizes in the tetragonal I-4 space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.46 Å) and four longer (2.51 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are four shorter (2.31 Å) and four longer (2.61 Å) Ca–O bond lengths. B is bonded in a tetrahedral geometry to four equivalent O atoms. All B–O bond lengths are 1.45 Å. As is bonded in a tetrahedral geometry to four equivalent O atoms. All As–O bond lengths are 1.72 Å. There are two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to two Ca and one As atom. In the second O site, O is bonded in a distorted single-bond geometry to two Ca and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ca(PO4)2 by Materials Project

Na2Ca(PO4)2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Na sites. In the first Na site, Na is bonded in a 5-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.28–2.91 Å. In the second Na site, Na is bonded to five O atoms to form NaO5 trigonal bipyramids that share corners with two equivalent CaO7 pentagonal bipyramids, corners with five PO4 tetrahedra, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. Ca is bonded to seven O atoms to form distorted CaO7 pentagonal bipyramids that share corners with five PO4 tetrahedra, corners with two equivalent NaO5 trigonal bipyramids, an edgeedge with one PO4 tetrahedra, and an edgeedge with one NaO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.34–2.64 Å. There are two inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three equivalent CaO7 pentagonal bipyramids and corners with four equivalent NaO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with two equivalent CaO7 pentagonal bipyramids, a cornercorner with one NaO5 trigonal bipyramid, and an edgeedge with one CaO7 pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Ca and one P atom. In the second O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to two Na and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one P atom. In the fifth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one P atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Na, one Ca, and one P atom. In the eighth O site, O is bonded in a distorted single-bond geometry to one Na, one Ca, and one P atom.

36 MATERIALS SCIENCE↗

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